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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Y.D.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 34 | 1,151 | 374 | -106.80297 | 32.74 | 298.15 | 0.51 | 11.041 | -3.292 |
L.A.D.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 58 | 28 | 2,022 | 286 | -90.10493 | 28.427 | 298.15 | 0.596 | 12.757 | -3.803 |
W.D.V.S | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 35 | 794 | 421 | -107.29709 | 50.446 | 298.15 | 0.818 | 8.466 | -2.524 |
E.D.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 30 | 491 | 313 | -99.02943 | 45.982 | 298.15 | 0.81 | 6.441 | -1.92 |
W.D.A.D | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 60 | 35 | 332 | 190 | -107.19675 | 50.555 | 298.15 | 0.779 | 6.146 | -1.832 |
F.D.V.C | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 32 | 943 | 378 | -98.73675 | 33.372 | 298.15 | 0.765 | 9.986 | -2.977 |
Y.T.D.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 34 | 372 | 150 | -107.70349 | 34.47 | 298.15 | 0.649 | 8.656 | -2.581 |
T.S.G.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 45 | 25 | 182 | 98 | -82.39765 | 36.148 | 298.15 | 0.427 | 5.636 | -1.68 |
T.D.A.S | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 26 | 271 | 85 | -85.56614 | 83.15 | 298.15 | 0.37 | 5.971 | -1.78 |
F.D.V.A | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 59 | 31 | 1,007 | 225 | -95.49193 | 40.66 | 298.15 | 0.428 | 11.028 | -3.288 |
E.G.D.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 52 | 28 | 752 | 205 | -90.9014 | 46.747 | 298.15 | 0.758 | 8.415 | -2.509 |
Y.F.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 36 | 573 | 264 | -108.12415 | 62.789 | 298.15 | 0.527 | 7.626 | -2.274 |
D.A.S.S | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 45 | 25 | 167 | 86 | -82.39463 | 78.84 | 298.15 | 0.472 | 4.237 | -1.263 |
W.C.D.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 35 | 1,346 | 853 | -106.47857 | 16.804 | 298.15 | 0.878 | 10.848 | -3.234 |
T.C.S.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 27 | 323 | 206 | -88.81028 | 22.581 | 298.15 | 0.649 | 7.315 | -2.181 |
L.D.A.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 58 | 28 | 1,784 | 281 | -90.10443 | 31.612 | 298.15 | 0.463 | 12.361 | -3.685 |
F.D.V.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 33 | 1,132 | 214 | -101.82656 | 47.815 | 298.15 | 0.41 | 11.302 | -3.37 |
W.C.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 58 | 33 | 750 | 561 | -100.14384 | 22.655 | 298.15 | 1.143 | 8.964 | -2.673 |
Y.T.D.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 59 | 33 | 566 | 284 | -104.53179 | 20.102 | 298.15 | 0.924 | 8.468 | -2.525 |
L.E.D.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 62 | 32 | 1,669 | 520 | -104.46885 | 40.126 | 298.15 | 0.47 | 9.783 | -2.917 |
D.A.G.C | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 41 | 23 | 356 | 178 | -74.34398 | 7.584 | 298.15 | 0.521 | 9.052 | -2.699 |
W.D.V.C | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 35 | 1,375 | 738 | -106.48002 | 29.097 | 298.15 | 1.322 | 10.75 | -3.205 |
W.L.H.D | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 73 | 40 | 1,671 | 1,164 | -119.71155 | 13.686 | 298.15 | 0.554 | 10.164 | -3.03 |
T.C.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 48 | 26 | 785 | 317 | -84.74565 | 13.031 | 298.15 | 0.587 | 10.38 | -3.095 |
V.S.S.D | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 27 | 286 | 83 | -88.72944 | 78.944 | 298.15 | 0.4 | 6.174 | -1.841 |
Y.D.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 39 | 944 | 525 | -119.43415 | 18.757 | 298.15 | 0.697 | 9.525 | -2.84 |
L.D.A.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 53 | 27 | 1,139 | 401 | -87.83222 | 25.751 | 298.15 | 0.738 | 10.548 | -3.145 |
E.T.D.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 57 | 31 | 693 | 289 | -102.20128 | 24.604 | 298.15 | 0.515 | 8.877 | -2.647 |
Y.D.S.F | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 37 | 902 | 587 | -112.18348 | 8.425 | 298.15 | 0.735 | 10.133 | -3.021 |
F.L.D.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 68 | 34 | 2,355 | 574 | -104.99249 | 26.451 | 298.15 | 0.617 | 12.703 | -3.787 |
Y.F.F.C | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 72 | 40 | 1,724 | 829 | -115.95909 | 6.514 | 298.15 | 1.042 | 12.474 | -3.719 |
W.C.Y.F | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 4 | 76 | 43 | 1,864 | 1,303 | -123.70174 | 3.597 | 298.15 | 1.176 | 12.73 | -3.795 |
Y.C.A.C | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 29 | 1,208 | 646 | -89.42765 | 4.909 | 298.15 | 0.712 | 11.934 | -3.558 |
W.A.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 55 | 30 | 1,074 | 596 | -89.84941 | 11.928 | 298.15 | 0.792 | 11.241 | -3.352 |
W.C.V.S | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 33 | 1,314 | 785 | -100.24585 | 13.477 | 298.15 | 0.845 | 10.942 | -3.262 |
W.C.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 2,403 | 1,507 | -102.59413 | 6.028 | 298.15 | 1.083 | 13.077 | -3.899 |
W.Y.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 40 | 2,863 | 1,503 | -118.31588 | 8.168 | 298.15 | 0.826 | 12.838 | -3.828 |
W.C.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 55 | 30 | 1,096 | 524 | -89.84982 | 11.181 | 298.15 | 0.858 | 11.593 | -3.456 |
L.T.A.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 26 | 1,299 | 229 | -83.95327 | 18.574 | 298.15 | 0.55 | 12.562 | -3.745 |
Y.C.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 31 | 2,688 | 940 | -95.68437 | 4.287 | 298.15 | 0.719 | 14.003 | -4.175 |
V.V.S.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 54 | 26 | 800 | 192 | -83.95061 | 25.977 | 298.15 | 0.388 | 10.29 | -3.068 |
L.S.S.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 1,191 | 434 | -88.83139 | 27.742 | 298.15 | 0.51 | 10.108 | -3.014 |
Y.C.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 61 | 31 | 2,890 | 755 | -95.68434 | 2.696 | 298.15 | 0.682 | 14.399 | -4.293 |
W.C.V.A | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 61 | 32 | 1,261 | 456 | -96.18453 | 20.079 | 298.15 | 0.658 | 11.866 | -3.538 |
Y.A.F.C | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 34 | 1,499 | 688 | -101.07099 | 5.078 | 298.15 | 0.486 | 11.912 | -3.552 |
L.A.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 59 | 27 | 2,732 | 604 | -86.22 | 8.016 | 298.15 | 0.706 | 14.381 | -4.288 |
Y.C.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 37 | 1,335 | 612 | -112.3821 | 3.704 | 298.15 | 0.63 | 12.522 | -3.734 |
W.T.Y.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 39 | 1,263 | 767 | -116.04888 | 8.631 | 298.15 | 1.11 | 11.339 | -3.381 |
F.V.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 31 | 1,663 | 292 | -94.77677 | 24.353 | 298.15 | 0.544 | 12.818 | -3.822 |
H.G.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 57 | 29 | 694 | 174 | -90.85267 | 30.733 | 298.15 | 0.504 | 10.503 | -3.132 |
W.C.W.Y | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 4 | 80 | 46 | 1,450 | 1,189 | -131.44626 | 8.416 | 298.15 | 1.352 | 10.824 | -3.227 |
Y.S.S.C | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 54 | 30 | 677 | 495 | -94.30668 | 9.517 | 298.15 | 0.805 | 8.75 | -2.609 |
V.S.A.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 48 | 24 | 678 | 148 | -77.61595 | 23.841 | 298.15 | 0.38 | 10.595 | -3.159 |
S.S.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 42 | 22 | 369 | 89 | -72.09925 | 44.48 | 298.15 | 0.366 | 7.196 | -2.145 |
H.G.V.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 47 | 25 | 201 | 48 | -77.28625 | 72.076 | 298.15 | 0.431 | 6.461 | -1.926 |
W.L.C.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 70 | 35 | 2,510 | 1,112 | -105.68515 | 10.092 | 298.15 | 0.857 | 13.377 | -3.988 |
W.F.V.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 71 | 38 | 1,814 | 951 | -111.07228 | 13.058 | 298.15 | 0.909 | 12.185 | -3.633 |
F.V.C.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 29 | 1,412 | 309 | -88.44158 | 16.127 | 298.15 | 0.548 | 12.736 | -3.797 |
T.T.S.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 50 | 26 | 680 | 215 | -86.5642 | 24.613 | 298.15 | 0.533 | 7.771 | -2.317 |
W.F.A.C | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 36 | 1,141 | 633 | -104.73778 | 12.74 | 298.15 | 1.057 | 11.194 | -3.338 |
W.F.L.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 74 | 39 | 2,508 | 1,387 | -114.23796 | 12.312 | 298.15 | 0.952 | 12.73 | -3.796 |
W.S.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 33 | 857 | 491 | -100.24673 | 13.048 | 298.15 | 0.761 | 10.461 | -3.119 |
T.S.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 26 | 482 | 134 | -85.66731 | 71.488 | 298.15 | 0.402 | 8.482 | -2.529 |
W.C.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 36 | 1,261 | 689 | -104.73683 | 7.606 | 298.15 | 0.822 | 11.431 | -3.408 |
W.H.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 58 | 33 | 93 | 48 | -96.75212 | 61.952 | 298.15 | 0.484 | 4.756 | -1.418 |
W.Y.F.C | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 76 | 43 | 1,391 | 871 | -123.70328 | 10.357 | 298.15 | 1.02 | 10.676 | -3.183 |
F.C.V.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 31 | 1,369 | 225 | -94.77633 | 21.248 | 298.15 | 0.39 | 12.229 | -3.646 |
Y.H.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 31 | 121 | 46 | -93.08512 | 38.835 | 298.15 | 0.34 | 6.579 | -1.962 |
W.F.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 69 | 38 | 1,239 | 716 | -111.97074 | 11.808 | 298.15 | 0.958 | 11.014 | -3.284 |
L.A.C.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 56 | 26 | 2,434 | 297 | -83.05466 | 14.227 | 298.15 | 0.576 | 13.759 | -4.102 |
W.W.C.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CS | 4 | 79 | 45 | 1,489 | 1,241 | -127.36884 | 11.341 | 298.15 | 1.358 | 10.244 | -3.054 |
V.A.C.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 47 | 23 | 1,204 | 114 | -73.55439 | 10.796 | 298.15 | 0.345 | 11.887 | -3.544 |
F.T.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 31 | 1,280 | 500 | -96.57187 | 21.226 | 298.15 | 0.799 | 11.135 | -3.32 |
W.C.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 37 | 1,570 | 873 | -108.81391 | 5.246 | 298.15 | 0.875 | 11.987 | -3.574 |
Y.H.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 33 | 319 | 131 | -100.31814 | 27.048 | 298.15 | 0.542 | 7.975 | -2.378 |
W.V.Y.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 39 | 1,394 | 752 | -115.14997 | 24.893 | 298.15 | 0.909 | 11.172 | -3.331 |
Y.V.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 32 | 1,328 | 345 | -98.85385 | 16.854 | 298.15 | 0.469 | 12.144 | -3.621 |
H.G.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 48 | 26 | 334 | 104 | -81.35211 | 77.062 | 298.15 | 0.449 | 6.389 | -1.905 |
H.G.A.T | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 48 | 26 | 250 | 71 | -81.35204 | 63.047 | 298.15 | 0.498 | 6.949 | -2.072 |
W.F.C.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CS | 4 | 76 | 43 | 1,750 | 1,158 | -123.70194 | 3.557 | 298.15 | 0.976 | 12.653 | -3.772 |
Y.V.C.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 68 | 36 | 1,763 | 574 | -107.4069 | 18.711 | 298.15 | 0.806 | 12.501 | -3.727 |
Y.A.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 52 | 28 | 1,090 | 415 | -86.18384 | 9.952 | 298.15 | 0.494 | 11.739 | -3.5 |
W.T.F.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 38 | 1,091 | 645 | -111.97168 | 19.103 | 298.15 | 1.05 | 10.366 | -3.091 |
F.C.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 51 | 27 | 829 | 216 | -82.10688 | 10.181 | 298.15 | 0.385 | 11.337 | -3.38 |
F.C.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 2,558 | 527 | -91.60718 | 6.604 | 298.15 | 0.643 | 14.101 | -4.204 |
Y.H.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 33 | 624 | 207 | -99.41911 | 65.714 | 298.15 | 0.561 | 8.342 | -2.487 |
F.C.V.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 1,585 | 523 | -91.68531 | 7.709 | 298.15 | 0.639 | 12.474 | -3.719 |
Y.V.Y.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 37 | 1,750 | 693 | -111.48353 | 12.092 | 298.15 | 0.786 | 12.943 | -3.859 |
L.S.S.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 26 | 1,349 | 620 | -84.84254 | 9.186 | 298.15 | 0.723 | 11.035 | -3.29 |
L.L.C.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 59 | 27 | 3,269 | 708 | -86.22007 | 8.615 | 298.15 | 0.739 | 14.571 | -4.344 |
V.C.V.S | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 26 | 1,026 | 163 | -83.9507 | 25.245 | 298.15 | 0.477 | 10.943 | -3.263 |
T.S.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 52 | 26 | 1,167 | 278 | -84.84771 | 24.652 | 298.15 | 0.566 | 10.723 | -3.197 |
W.T.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 32 | 976 | 521 | -97.08289 | 11.242 | 298.15 | 0.728 | 11.142 | -3.322 |
W.L.V.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 35 | 2,982 | 1,366 | -105.68546 | 20.353 | 298.15 | 0.827 | 12.553 | -3.743 |
W.C.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 40 | 3,004 | 1,867 | -118.31485 | 5.873 | 298.15 | 1.022 | 13.81 | -4.117 |
S.S.S.S | O=C1N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 44 | 24 | 155 | 85 | -80.22214 | 61.752 | 298.15 | 0.839 | 3.769 | -1.124 |
F.L.H.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 63 | 33 | 596 | 127 | -98.50763 | 31.007 | 298.15 | 0.663 | 10.289 | -3.068 |
F.H.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 32 | 405 | 142 | -96.24028 | 59.998 | 298.15 | 0.637 | 6.707 | -2 |
F.C.V.A | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 57 | 29 | 1,045 | 203 | -88.44171 | 16.167 | 298.15 | 0.349 | 12.115 | -3.612 |
W.Y.A.C | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 37 | 1,321 | 782 | -108.81606 | 16.244 | 298.15 | 1.109 | 10.526 | -3.138 |
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