sequence stringlengths 7 23 | smiles stringlengths 28 167 | num_monomers int64 4 6 | num_atoms int64 28 136 | num_heavy_atoms int64 16 74 | totalconfs int64 6 17.6k | uniqueconfs int64 1 12.3k | lowestenergy float64 -212.72 -51.3 | poplowestpct float64 0.17 100 | temperature float64 298 298 | ensembleenergy float64 0 1.91 | ensembleentropy float64 0.28 17.3 | ensemblefreeenergy float64 -5.16 -0.08 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Q.Q.MeW.Mev.N.S | CC(C)[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 105 | 55 | 1,781 | 454 | -170.67125 | 72.452 | 298.15 | 0.281 | 10.308 | -3.073 |
n.n.F.C.MeY.W | CN1C(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]1Cc1ccc(O)cc1 | 6 | 107 | 60 | 1,207 | 739 | -178.21042 | 24.817 | 298.15 | 0.521 | 9.445 | -2.816 |
G.T.W.I.F.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 94 | 49 | 2,750 | 970 | -147.06803 | 32.089 | 298.15 | 0.615 | 12.889 | -3.843 |
I.F.V.L.C.a | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 95 | 45 | 4,731 | 1,525 | -139.45677 | 24.296 | 298.15 | 0.798 | 13.8 | -4.115 |
Q.C.MeN.N.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 98 | 51 | 1,412 | 151 | -158.94959 | 39.279 | 298.15 | 0.446 | 11.162 | -3.328 |
Q.Mef.T.N.a.V | CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 94 | 48 | 1,357 | 323 | -150.10906 | 45.302 | 298.15 | 0.262 | 10.676 | -3.183 |
T.W.Q.Q.Met.P | C[C@H](O)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1C | 6 | 103 | 54 | 548 | 121 | -167.23993 | 52.565 | 298.15 | 0.579 | 9.263 | -2.762 |
V.MeV.MeA.Mec.A.Mec | CC(C)[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | 6 | 86 | 40 | 5,072 | 746 | -127.80219 | 44.793 | 298.15 | 0.312 | 14.046 | -4.188 |
I.P.l.S.T.l | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O | 6 | 96 | 44 | 3,664 | 1,703 | -141.108 | 33.437 | 298.15 | 0.348 | 13.208 | -3.938 |
P.f.F.Met.V.P | CC(C)[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O | 6 | 101 | 51 | 3,561 | 1,164 | -153.14335 | 11.663 | 298.15 | 0.658 | 12.304 | -3.668 |
y.Mef.MeG.y.Y.n | CN1CC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](Cc2ccccc2)C1=O | 6 | 110 | 61 | 2,410 | 876 | -180.60097 | 17.718 | 298.15 | 0.742 | 12.929 | -3.855 |
T.MeY.F.N.W.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 103 | 57 | 1,018 | 436 | -169.36411 | 21.573 | 298.15 | 0.474 | 10.677 | -3.183 |
Y.W.T.t.Q.C | C[C@H](O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 101 | 55 | 1,150 | 634 | -168.12803 | 6.237 | 298.15 | 0.42 | 11.049 | -3.294 |
V.Q.L.Mec.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 96 | 45 | 5,695 | 1,972 | -144.6253 | 33.919 | 298.15 | 0.563 | 13.079 | -3.9 |
I.Q.A.Y.F.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O | 6 | 106 | 53 | 3,398 | 215 | -161.67349 | 22.165 | 298.15 | 0.593 | 15.164 | -4.521 |
T.I.MeG.I.S.G | CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 80 | 38 | 2,967 | 1,231 | -123.10742 | 25.136 | 298.15 | 0.429 | 12.018 | -3.583 |
W.MeS.L.MeS.N.V | CC(C)C[C@@H]1NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C1=O | 6 | 101 | 51 | 3,978 | 1,368 | -158.57199 | 63.314 | 298.15 | 0.362 | 12.871 | -3.838 |
Y.Q.I.S.W.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 6 | 102 | 54 | 2,033 | 897 | -163.97516 | 14.014 | 298.15 | 0.706 | 12.658 | -3.774 |
s.F.Y.L.A.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 6 | 95 | 49 | 2,505 | 1,247 | -150.63606 | 27.193 | 298.15 | 0.742 | 12.468 | -3.717 |
L.N.Mei.A.i.S | CC[C@@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 6 | 95 | 44 | 7,289 | 2,201 | -141.37873 | 32.016 | 298.15 | 0.823 | 13.952 | -4.16 |
V.F.W.i.Q.A | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 106 | 54 | 2,848 | 341 | -162.17563 | 36.893 | 298.15 | 0.354 | 14.129 | -4.213 |
Mec.A.W.Mef.MeT.C | C[C@@H]1NC(=O)[C@@H](CS)N(C)C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 99 | 52 | 3,603 | 1,845 | -156.72447 | 4.326 | 298.15 | 0.695 | 12.434 | -3.707 |
T.N.T.S.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 6 | 79 | 40 | 652 | 154 | -130.51421 | 88.389 | 298.15 | 0.217 | 8.535 | -2.545 |
T.G.A.L.V.F | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 86 | 42 | 1,694 | 600 | -130.77367 | 58.281 | 298.15 | 0.272 | 11.66 | -3.476 |
V.C.F.F.MeT.MeF | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 6 | 107 | 55 | 4,929 | 1,805 | -163.79265 | 21.703 | 298.15 | 0.618 | 14.38 | -4.288 |
Q.L.Y.G.Q.C | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 92 | 48 | 1,672 | 1,024 | -150.18673 | 8.441 | 298.15 | 0.774 | 11.862 | -3.537 |
Q.L.N.S.A.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 90 | 44 | 1,485 | 406 | -141.54317 | 67.347 | 298.15 | 0.297 | 11.579 | -3.452 |
C.MeG.C.G.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)CN(C)C(=O)[C@H](CS)NC1=O | 6 | 62 | 32 | 1,975 | 909 | -102.4698 | 38.597 | 298.15 | 0.776 | 10.442 | -3.113 |
C.A.f.V.l.Mel | CC(C)C[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N1C | 6 | 98 | 46 | 4,739 | 1,275 | -142.62503 | 9.311 | 298.15 | 0.389 | 13.941 | -4.156 |
MeC.N.Y.MeV.C.Y | CC(C)[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 100 | 53 | 3,040 | 887 | -162.73966 | 26.074 | 298.15 | 0.591 | 12.29 | -3.664 |
MeT.C.P.L.G.N | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)CNC1=O | 6 | 82 | 41 | 2,095 | 917 | -130.94586 | 46.262 | 298.15 | 0.543 | 10.954 | -3.266 |
V.C.C.P.MeI.A | CC[C@H](C)[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N1C | 6 | 84 | 40 | 3,189 | 771 | -126.79994 | 49.662 | 298.15 | 0.442 | 12.13 | -3.617 |
V.Q.T.L.p.p | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C1=O | 6 | 94 | 45 | 2,071 | 887 | -142.53288 | 74.024 | 298.15 | 0.265 | 12.161 | -3.626 |
T.I.A.N.L.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O | 6 | 97 | 48 | 2,818 | 431 | -150.85018 | 44.524 | 298.15 | 0.634 | 12.28 | -3.661 |
V.S.A.Mel.L.N | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 92 | 43 | 2,702 | 1,040 | -138.21241 | 59.531 | 298.15 | 0.346 | 12.206 | -3.639 |
Mew.F.V.T.G.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 104 | 55 | 3,251 | 1,197 | -161.95697 | 26.311 | 298.15 | 0.566 | 13.461 | -4.013 |
A.P.c.W.Q.S | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CS)NC(=O)[C@@H]2CCCN2C1=O | 6 | 87 | 47 | 153 | 102 | -144.08076 | 52.313 | 298.15 | 0.6 | 5.48 | -1.634 |
T.I.n.y.T.F | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC1=O | 6 | 102 | 53 | 2,137 | 887 | -163.4717 | 3.956 | 298.15 | 0.365 | 11.505 | -3.43 |
W.MeI.T.G.P.A | CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C | 6 | 91 | 46 | 2,227 | 859 | -140.66759 | 38.098 | 298.15 | 0.421 | 12.165 | -3.627 |
I.V.F.V.A.MeT | CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 6 | 98 | 46 | 5,438 | 1,087 | -143.44156 | 30.704 | 298.15 | 0.405 | 14.691 | -4.38 |
V.V.N.A.T.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC1=O | 6 | 81 | 40 | 1,403 | 339 | -129.615 | 35.313 | 298.15 | 0.503 | 11.712 | -3.492 |
N.F.G.P.Y.G | NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 83 | 46 | 579 | 371 | -138.48845 | 20.657 | 298.15 | 0.71 | 8.266 | -2.465 |
F.Y.A.N.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 100 | 51 | 2,513 | 618 | -155.33893 | 43.599 | 298.15 | 0.364 | 12.885 | -3.842 |
Meq.MeL.p.MeG.Men.MeG | CC(C)C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N(C)CC(=O)N(C)[C@H](CC(N)=O)C(=O)N(C)CC(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 6 | 93 | 45 | 6,961 | 1,341 | -142.79123 | 30.304 | 298.15 | 0.576 | 14.551 | -4.338 |
Y.A.L.S.P.C | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O | 6 | 86 | 44 | 2,390 | 1,324 | -137.08321 | 17.147 | 298.15 | 0.689 | 11.316 | -3.374 |
W.Q.I.V.P.G | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O | 6 | 97 | 49 | 2,967 | 1,169 | -149.43254 | 17.88 | 298.15 | 0.34 | 11.978 | -3.571 |
n.t.S.MeQ.A.Q | C[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | 6 | 86 | 45 | 1,824 | 570 | -145.77171 | 30.924 | 298.15 | 0.756 | 11.412 | -3.402 |
A.V.Y.I.C.Q | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC1=O | 6 | 94 | 47 | 2,676 | 1,234 | -146.85949 | 29.383 | 298.15 | 0.718 | 12.294 | -3.665 |
L.S.Y.S.Mef.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 6 | 92 | 48 | 2,305 | 1,403 | -147.46084 | 9.619 | 298.15 | 0.536 | 12.072 | -3.599 |
L.V.A.T.N.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 89 | 42 | 2,415 | 542 | -135.05105 | 88.138 | 298.15 | 0.16 | 12.202 | -3.638 |
F.MeL.A.T.l.P | CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O | 6 | 99 | 47 | 2,844 | 828 | -145.60259 | 56.304 | 298.15 | 0.213 | 13.445 | -4.009 |
MeG.y.f.F.Met.A | C[C@@H]1NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CN(C)C1=O | 6 | 98 | 52 | 3,441 | 698 | -155.12488 | 36.427 | 298.15 | 0.626 | 13.042 | -3.889 |
G.G.C.S.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 70 | 38 | 732 | 419 | -119.07527 | 25.595 | 298.15 | 0.935 | 9.398 | -2.802 |
i.G.MeS.N.S.Meq | CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N(C)C(=O)CNC1=O | 6 | 85 | 43 | 2,482 | 1,081 | -139.26429 | 50.607 | 298.15 | 0.607 | 10.503 | -3.131 |
V.I.T.C.V.Met | CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 93 | 43 | 3,463 | 1,537 | -139.02874 | 34.675 | 298.15 | 0.585 | 12.455 | -3.713 |
P.C.G.L.S.A | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 6 | 72 | 36 | 2,022 | 898 | -114.94788 | 13.55 | 298.15 | 0.744 | 12.088 | -3.604 |
N.Mes.G.T.L.Mes | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CO)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)N(C)C1=O | 6 | 82 | 41 | 2,695 | 1,089 | -133.66961 | 17.945 | 298.15 | 0.708 | 12.541 | -3.739 |
C.L.G.C.t.Mef | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 6 | 85 | 43 | 3,219 | 1,545 | -134.09839 | 18.386 | 298.15 | 0.597 | 12.307 | -3.669 |
W.S.A.c.c.C | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC1=O | 6 | 78 | 43 | 1,412 | 1,148 | -132.41664 | 6.278 | 298.15 | 1.016 | 11.09 | -3.306 |
S.Y.Meq.F.V.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 95 | 50 | 1,983 | 874 | -153.06135 | 19.926 | 298.15 | 0.345 | 10.979 | -3.273 |
I.Mey.MeF.s.Mey.S | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](CO)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)N(C)C1=O | 6 | 112 | 58 | 2,634 | 709 | -175.92749 | 34.529 | 298.15 | 0.519 | 12.74 | -3.799 |
Q.L.l.C.A.A | CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](CC(C)C)NC1=O | 6 | 86 | 41 | 5,031 | 1,490 | -131.06444 | 9.868 | 298.15 | 0.767 | 13.484 | -4.02 |
i.A.F.Y.V.F | CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 6 | 106 | 54 | 5,765 | 2,005 | -160.56349 | 14.627 | 298.15 | 0.784 | 14.695 | -4.381 |
F.Mev.Q.Q.MeG.A | CC(C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C | 6 | 93 | 47 | 2,946 | 922 | -146.03192 | 48.732 | 298.15 | 0.27 | 12.147 | -3.622 |
W.F.l.l.L.V | CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 6 | 117 | 56 | 7,243 | 2,282 | -168.34499 | 38.115 | 298.15 | 0.423 | 13.719 | -4.09 |
T.P.V.T.F.A | CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 88 | 44 | 2,427 | 780 | -136.99706 | 25.095 | 298.15 | 0.516 | 12.701 | -3.787 |
MeT.Mei.Q.W.n.Mei | CC[C@@H](C)[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N(C)[C@H]([C@H](C)CC)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1C | 6 | 116 | 57 | 4,349 | 1,426 | -176.83246 | 57.321 | 298.15 | 0.34 | 12.509 | -3.73 |
MeC.Q.MeY.MeC.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)N(C)C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)N(C)C(=O)[C@H](CS)NC1=O | 6 | 94 | 49 | 4,062 | 1,824 | -154.24851 | 21.815 | 298.15 | 0.917 | 13.098 | -3.905 |
s.C.s.N.I.MeV | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)C1=O | 6 | 85 | 42 | 1,360 | 547 | -136.01994 | 52.773 | 298.15 | 0.3 | 9.698 | -2.892 |
W.L.I.F.G.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 110 | 57 | 4,670 | 2,731 | -168.30189 | 26.989 | 298.15 | 0.583 | 13.069 | -3.897 |
Mel.S.q.P.S.I | CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)N(C)C1=O | 6 | 94 | 45 | 2,069 | 665 | -144.43511 | 47.761 | 298.15 | 0.304 | 10.797 | -3.219 |
Mey.I.V.G.Mey.Y | CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)CNC(=O)[C@H](C(C)C)NC1=O | 6 | 111 | 57 | 5,923 | 1,698 | -171.87792 | 21.951 | 298.15 | 0.671 | 14.376 | -4.286 |
A.I.Y.I.C.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 104 | 53 | 3,660 | 1,851 | -159.82531 | 17.087 | 298.15 | 0.614 | 13.334 | -3.975 |
w.Q.V.L.W.T | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 114 | 59 | 4,197 | 1,451 | -177.15039 | 72.534 | 298.15 | 0.285 | 12.476 | -3.72 |
G.Mey.Mec.Men.S.Mec | CN1C(=O)CNC(=O)[C@@H](CS)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H]1Cc1ccc(O)cc1 | 6 | 87 | 46 | 997 | 266 | -144.66039 | 41.027 | 298.15 | 0.346 | 10.349 | -3.086 |
P.C.A.W.S.Mei | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N1C | 6 | 92 | 47 | 1,873 | 883 | -143.91198 | 27.88 | 298.15 | 0.694 | 11.329 | -3.378 |
L.V.A.Q.N.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 6 | 87 | 43 | 2,463 | 570 | -138.37704 | 65.645 | 298.15 | 0.302 | 12.64 | -3.769 |
N.I.MeQ.Q.Y.Y | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O | 6 | 112 | 59 | 3,449 | 1,792 | -181.90088 | 20.574 | 298.15 | 0.439 | 13.154 | -3.922 |
MeV.Mec.T.Meq.Mel.T | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@H](CCC(N)=O)C(=O)N1C | 6 | 103 | 48 | 7,311 | 2,780 | -155.02003 | 20.709 | 298.15 | 0.377 | 13.475 | -4.017 |
N.N.A.S.G.C | C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC1=O | 6 | 67 | 37 | 623 | 439 | -119.4493 | 18.262 | 298.15 | 0.796 | 8.227 | -2.453 |
T.W.L.F.C.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 99 | 52 | 2,567 | 1,114 | -156.72771 | 21.207 | 298.15 | 0.672 | 11.455 | -3.415 |
MeL.S.MeL.C.n.L | CC(C)C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C1=O | 6 | 99 | 46 | 4,220 | 1,241 | -147.78988 | 28.629 | 298.15 | 0.378 | 11.659 | -3.476 |
F.a.I.T.N.V | CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 6 | 93 | 46 | 2,517 | 228 | -143.6077 | 46.103 | 298.15 | 0.738 | 12.527 | -3.735 |
Mev.MeS.MeL.t.t.C | CC(C)C[C@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CS)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@@H](CO)C(=O)N1C | 6 | 94 | 44 | 4,891 | 1,169 | -143.0901 | 35.979 | 298.15 | 0.559 | 13.119 | -3.912 |
P.c.l.Mel.T.N | CC(C)C[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](CS)C(=O)N[C@H](CC(C)C)C(=O)N1C | 6 | 94 | 45 | 2,766 | 874 | -143.6205 | 68.918 | 298.15 | 0.395 | 11.569 | -3.449 |
Mel.G.I.G.W.A | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 6 | 89 | 44 | 4,829 | 1,537 | -134.44168 | 12.692 | 298.15 | 0.74 | 14.534 | -4.333 |
Q.Y.Y.Men.Met.C | C[C@H](O)[C@@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@H](CC(N)=O)C(=O)N1C | 6 | 104 | 56 | 3,019 | 1,660 | -173.22334 | 29.147 | 298.15 | 0.7 | 11.41 | -3.402 |
T.Q.V.Y.Y.a | CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 6 | 99 | 52 | 1,158 | 291 | -160.31993 | 41.892 | 298.15 | 0.557 | 11.438 | -3.41 |
W.G.Y.V.W.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 6 | 116 | 65 | 2,236 | 1,399 | -186.01131 | 19.231 | 298.15 | 0.547 | 10.845 | -3.234 |
I.F.L.A.P.A | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 6 | 92 | 44 | 4,595 | 1,156 | -135.1941 | 24.578 | 298.15 | 0.746 | 14.849 | -4.427 |
C.T.Q.MeY.Y.Mes | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](CO)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CCC(N)=O)NC1=O | 6 | 101 | 54 | 2,069 | 1,003 | -167.61974 | 20.278 | 298.15 | 0.53 | 11.412 | -3.402 |
P.S.S.Q.G.S | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC1=O | 6 | 71 | 38 | 380 | 380 | -123.1587 | 22.922 | 298.15 | 1.171 | 6.852 | -2.043 |
G.q.MeS.G.G.P | CN1C(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@@H]1CO | 6 | 66 | 35 | 440 | 266 | -111.86351 | 20.651 | 298.15 | 0.976 | 8.588 | -2.56 |
F.MeG.MeG.G.N.MeG | CN1CC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CC1=O | 6 | 71 | 38 | 747 | 122 | -117.36326 | 45.749 | 298.15 | 0.4 | 10.454 | -3.117 |
Y.Mei.T.Y.C.w | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 113 | 60 | 1,380 | 429 | -179.69711 | 40.198 | 298.15 | 0.351 | 11.078 | -3.303 |
S.C.Y.I.S.F | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 6 | 93 | 49 | 1,818 | 1,315 | -150.70616 | 17.327 | 298.15 | 0.818 | 11.314 | -3.373 |
W.N.I.N.P.W | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC1=O | 6 | 109 | 59 | 1,899 | 943 | -175.39899 | 12.922 | 298.15 | 1.008 | 11.806 | -3.52 |
Mel.y.Y.F.V.Y | CC(C)C[C@@H]1C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C | 6 | 121 | 63 | 4,062 | 1,448 | -186.77372 | 24.35 | 298.15 | 0.507 | 14.115 | -4.208 |
N.G.G.Mei.T.V | CC[C@@H](C)[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1C | 6 | 80 | 39 | 1,043 | 185 | -125.54479 | 70.434 | 298.15 | 0.24 | 11.512 | -3.432 |
L.N.C.Mes.Mes.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N(C)C(=O)[C@@H](CO)N(C)C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC1=O | 6 | 92 | 47 | 3,394 | 1,799 | -147.73812 | 23.33 | 298.15 | 0.574 | 11.696 | -3.487 |
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