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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
H.S.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 31 | 1,265 | 426 | -98.08323 | 27.026 | 298.15 | 0.69 | 11.05 | -3.295 |
Y.H.S.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CO | 4 | 70 | 40 | 1,208 | 872 | -119.27951 | 8.546 | 298.15 | 0.758 | 9.607 | -2.864 |
H.H.A.K | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 65 | 34 | 883 | 628 | -103.52065 | 63.004 | 298.15 | 0.891 | 7.1 | -2.117 |
W.H.S.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 39 | 1,085 | 1,049 | -116.9047 | 23.218 | 298.15 | 0.992 | 7.603 | -2.267 |
H.H.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O | 4 | 60 | 32 | 808 | 237 | -96.93326 | 34.986 | 298.15 | 0.553 | 8.874 | -2.646 |
H.A.T.H | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 32 | 277 | 75 | -97.83433 | 46.007 | 298.15 | 0.394 | 7.226 | -2.154 |
F.S.H.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 65 | 37 | 111 | 91 | -109.55202 | 31.277 | 298.15 | 0.341 | 4.828 | -1.439 |
W.H.S.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 63 | 36 | 537 | 532 | -108.04135 | 19.332 | 298.15 | 1.061 | 6.822 | -2.034 |
H.T.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 71 | 34 | 3,190 | 2,159 | -106.9428 | 46.884 | 298.15 | 0.858 | 10.927 | -3.258 |
W.K.H.S | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 73 | 39 | 1,470 | 1,425 | -116.90026 | 17.876 | 298.15 | 1.334 | 9.27 | -2.764 |
H.T.G.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 59 | 30 | 454 | 252 | -94.27462 | 64.135 | 298.15 | 0.523 | 6.194 | -1.847 |
F.H.H.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 71 | 41 | 522 | 404 | -118.798 | 20.506 | 298.15 | 1.151 | 8.384 | -2.5 |
W.T.H.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 66 | 37 | 691 | 518 | -111.21287 | 19.219 | 298.15 | 0.991 | 8.779 | -2.617 |
H.T.K.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 63 | 32 | 913 | 638 | -101.50521 | 36.266 | 298.15 | 1.031 | 9.023 | -2.69 |
H.C.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 30 | 2,329 | 1,132 | -93.27735 | 14.532 | 298.15 | 0.778 | 10.566 | -3.15 |
H.H.L.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 70 | 38 | 1,038 | 516 | -113.41077 | 33.576 | 298.15 | 0.933 | 9.66 | -2.88 |
Y.H.H.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 72 | 42 | 759 | 594 | -122.87587 | 15.546 | 298.15 | 1.169 | 8.993 | -2.681 |
H.A.V.H | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 60 | 32 | 697 | 191 | -96.9327 | 46.762 | 298.15 | 0.438 | 8.606 | -2.566 |
F.E.H.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 37 | 162 | 78 | -112.87715 | 58.566 | 298.15 | 0.417 | 6.015 | -1.793 |
H.A.S.H | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 31 | 85 | 57 | -94.66437 | 73.011 | 298.15 | 0.359 | 4.011 | -1.196 |
H.S.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 66 | 32 | 3,012 | 1,321 | -100.35013 | 24.246 | 298.15 | 0.691 | 12.075 | -3.6 |
Y.H.S.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CO | 4 | 66 | 38 | 291 | 224 | -113.62913 | 33.356 | 298.15 | 0.556 | 5.421 | -1.616 |
H.S.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 53 | 29 | 899 | 586 | -91.82623 | 11.707 | 298.15 | 0.872 | 9.367 | -2.793 |
H.T.H.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 34 | 819 | 345 | -104.16669 | 53.154 | 298.15 | 0.436 | 9.027 | -2.691 |
H.S.V.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 51 | 27 | 435 | 133 | -84.51685 | 45.161 | 298.15 | 0.399 | 7.046 | -2.101 |
H.S.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 54 | 28 | 696 | 308 | -87.6822 | 19.915 | 298.15 | 0.493 | 9.225 | -2.751 |
H.T.D.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 51 | 29 | 336 | 192 | -91.64881 | 30.93 | 298.15 | 0.745 | 7.011 | -2.09 |
H.A.C.H | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 55 | 31 | 176 | 94 | -93.84816 | 54.531 | 298.15 | 0.161 | 3.926 | -1.17 |
H.T.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 60 | 30 | 655 | 98 | -94.0219 | 49.21 | 298.15 | 0.366 | 10.511 | -3.134 |
H.S.A.G | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 45 | 25 | 143 | 65 | -78.1822 | 48.087 | 298.15 | 0.309 | 4.674 | -1.394 |
F.A.H.H | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 36 | 644 | 311 | -105.48585 | 22.415 | 298.15 | 0.656 | 8.727 | -2.602 |
H.S.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 49 | 27 | 267 | 145 | -85.4152 | 42.2 | 298.15 | 0.483 | 5.517 | -1.645 |
W.T.H.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 38 | 728 | 432 | -114.38514 | 26.682 | 298.15 | 0.767 | 9.558 | -2.85 |
H.H.V.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 71 | 36 | 1,059 | 691 | -109.85528 | 67.261 | 298.15 | 0.664 | 8.104 | -2.416 |
H.T.V.H | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 34 | 1,003 | 412 | -104.16619 | 40.823 | 298.15 | 0.44 | 9.395 | -2.801 |
H.T.V.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 54 | 28 | 568 | 119 | -87.68915 | 70.85 | 298.15 | 0.333 | 8.197 | -2.444 |
H.T.G.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 49 | 27 | 327 | 183 | -85.41299 | 44.193 | 298.15 | 0.676 | 6.07 | -1.81 |
H.S.S.G | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 46 | 26 | 125 | 125 | -82.24463 | 43.046 | 298.15 | 0.468 | 3.244 | -0.967 |
W.G.H.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 35 | 382 | 250 | -103.98385 | 25.386 | 298.15 | 0.923 | 8.001 | -2.386 |
H.S.K.C | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 31 | 980 | 964 | -97.51592 | 21.846 | 298.15 | 1.663 | 8.595 | -2.563 |
Y.G.H.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 33 | 452 | 209 | -100.31868 | 34.743 | 298.15 | 0.634 | 7.786 | -2.321 |
H.T.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 52 | 28 | 550 | 210 | -88.58329 | 84.445 | 298.15 | 0.406 | 6.062 | -1.807 |
H.S.S.S | O=C1N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 50 | 28 | 259 | 259 | -89.4729 | 32.632 | 298.15 | 0.845 | 5.058 | -1.508 |
H.T.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 54 | 28 | 346 | 68 | -87.68621 | 56.795 | 298.15 | 0.278 | 8.37 | -2.495 |
H.S.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 45 | 25 | 242 | 115 | -78.18059 | 35.933 | 298.15 | 0.652 | 6.403 | -1.909 |
H.T.A.S | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 28 | 374 | 134 | -88.58389 | 50.937 | 298.15 | 0.507 | 7.405 | -2.208 |
Y.V.H.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 65 | 35 | 978 | 505 | -106.64837 | 26.49 | 298.15 | 0.416 | 9.659 | -2.88 |
Y.H.S.G | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 56 | 32 | 205 | 127 | -97.14579 | 33.941 | 298.15 | 0.671 | 5.774 | -1.722 |
H.T.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 57 | 29 | 577 | 161 | -90.852 | 50.458 | 298.15 | 0.446 | 9.079 | -2.707 |
Y.C.H.C | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CS | 4 | 60 | 34 | 729 | 514 | -102.74665 | 12.208 | 298.15 | 1.053 | 9.081 | -2.707 |
H.C.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 54 | 28 | 752 | 161 | -86.86795 | 88.639 | 298.15 | 0.256 | 7.326 | -2.184 |
H.T.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 66 | 32 | 1,572 | 427 | -100.35619 | 44.867 | 298.15 | 0.32 | 11.063 | -3.298 |
H.T.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 61 | 31 | 1,110 | 365 | -98.08389 | 26.676 | 298.15 | 0.534 | 9.657 | -2.879 |
H.T.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 48 | 26 | 108 | 34 | -81.35191 | 96.543 | 298.15 | 0.099 | 4.769 | -1.422 |
W.C.H.C | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CS | 4 | 63 | 36 | 356 | 351 | -106.41434 | 30.028 | 298.15 | 1.051 | 5.913 | -1.763 |
Y.H.S.S | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 60 | 34 | 746 | 570 | -104.37598 | 18.859 | 298.15 | 0.806 | 7.392 | -2.204 |
Y.K.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 34 | 1,719 | 1,251 | -107.15671 | 17.501 | 298.15 | 1.023 | 9.646 | -2.876 |
K.T.S.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 31 | 573 | 294 | -101.66164 | 20.419 | 298.15 | 0.852 | 8.195 | -2.443 |
K.S.V.A | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O | 4 | 58 | 27 | 1,644 | 726 | -87.29296 | 49.455 | 298.15 | 0.856 | 10.006 | -2.983 |
F.A.K.S | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 62 | 31 | 2,449 | 1,510 | -95.8452 | 7.353 | 298.15 | 1.254 | 12.58 | -3.751 |
F.F.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 36 | 4,300 | 2,174 | -106.67004 | 4.351 | 298.15 | 1.01 | 13.977 | -4.167 |
Y.K.A.C | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 32 | 3,240 | 2,389 | -99.10357 | 2.875 | 298.15 | 1.07 | 14.194 | -4.232 |
W.E.K.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 39 | 428 | 166 | -120.23957 | 33.917 | 298.15 | 0.47 | 8.817 | -2.629 |
K.A.V.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O | 4 | 57 | 26 | 3,256 | 867 | -83.22995 | 6.88 | 298.15 | 0.604 | 13.388 | -3.992 |
K.A.C.D | C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CS)NC1=O | 4 | 55 | 28 | 1,384 | 609 | -90.44581 | 10.118 | 298.15 | 0.606 | 10.143 | -3.024 |
W.A.K.S | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 66 | 34 | 2,131 | 1,537 | -103.5875 | 18.077 | 298.15 | 1.3 | 11.31 | -3.372 |
K.S.T.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 62 | 31 | 189 | 72 | -101.6702 | 69.229 | 298.15 | 0.249 | 7.306 | -2.178 |
K.T.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 59 | 28 | 2,287 | 933 | -91.36129 | 21.088 | 298.15 | 1.077 | 12.202 | -3.638 |
Y.T.H.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 73 | 38 | 1,047 | 690 | -116.40805 | 33.254 | 298.15 | 0.95 | 8.567 | -2.554 |
K.T.V.E | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 67 | 32 | 691 | 125 | -103.94155 | 45.568 | 298.15 | 0.236 | 10.821 | -3.226 |
F.S.K.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 66 | 33 | 1,454 | 899 | -103.07942 | 9.986 | 298.15 | 0.98 | 11.989 | -3.574 |
K.S.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 55 | 26 | 1,945 | 977 | -84.12554 | 42.066 | 298.15 | 1.22 | 9.939 | -2.963 |
K.A.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 61 | 28 | 6,782 | 3,775 | -89.6391 | 1.638 | 298.15 | 1.139 | 15.543 | -4.634 |
K.T.L.G | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 61 | 28 | 2,532 | 1,253 | -90.46473 | 38.811 | 298.15 | 0.653 | 9.917 | -2.957 |
K.T.A.C | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 56 | 27 | 2,906 | 1,312 | -87.37481 | 18.912 | 298.15 | 1.732 | 12.313 | -3.671 |
K.T.E.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 64 | 33 | 117 | 41 | -107.90937 | 81.189 | 298.15 | 0.25 | 5.617 | -1.675 |
K.A.A.T | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 26 | 2,965 | 803 | -84.1291 | 11.277 | 298.15 | 0.795 | 13.467 | -4.015 |
K.T.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 60 | 29 | 1,694 | 961 | -95.42371 | 11.537 | 298.15 | 0.974 | 11.918 | -3.553 |
K.S.D.C | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC1=O | 4 | 56 | 29 | 82 | 58 | -94.51265 | 69.327 | 298.15 | 0.425 | 4.333 | -1.292 |
W.F.K.S | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 76 | 40 | 2,773 | 2,538 | -118.4744 | 3.257 | 298.15 | 1.044 | 12.485 | -3.723 |
K.S.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 28 | 1,097 | 704 | -92.254 | 62.315 | 298.15 | 0.994 | 7.462 | -2.225 |
K.S.C.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 29 | 136 | 65 | -94.51426 | 47.412 | 298.15 | 0.373 | 6.291 | -1.876 |
K.T.C.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 28 | 3,302 | 2,562 | -90.61815 | 15.62 | 298.15 | 1.433 | 11.244 | -3.352 |
Y.K.A.T | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 33 | 1,421 | 855 | -103.09438 | 17.929 | 298.15 | 0.519 | 9.517 | -2.838 |
K.T.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 66 | 30 | 3,839 | 2,747 | -97.04853 | 7.742 | 298.15 | 1.175 | 13.597 | -4.054 |
K.T.S.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 28 | 2,464 | 1,847 | -91.43372 | 10.724 | 298.15 | 1.278 | 11.473 | -3.421 |
Y.K.S.C | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 64 | 33 | 755 | 583 | -103.17128 | 19.556 | 298.15 | 1.025 | 8.053 | -2.401 |
K.T.V.S | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 29 | 1,945 | 947 | -94.52654 | 19.797 | 298.15 | 0.811 | 12.327 | -3.675 |
Y.K.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 63 | 32 | 1,740 | 1,271 | -99.92396 | 9.419 | 298.15 | 1.061 | 12.114 | -3.612 |
H.K.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 34 | 5,489 | 3,038 | -106.04123 | 18.803 | 298.15 | 1.101 | 12.854 | -3.832 |
K.A.C.G | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 49 | 24 | 1,456 | 960 | -76.97443 | 15.264 | 298.15 | 0.863 | 8.808 | -2.626 |
W.G.K.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 34 | 2,362 | 1,713 | -103.59433 | 21.218 | 298.15 | 0.818 | 9.015 | -2.688 |
K.A.T.T | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 28 | 1,404 | 499 | -91.3622 | 58.115 | 298.15 | 0.362 | 8.906 | -2.655 |
K.A.D.C | C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 55 | 28 | 1,102 | 505 | -90.44537 | 44.822 | 298.15 | 0.606 | 9.367 | -2.793 |
K.A.L.G | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 57 | 26 | 894 | 332 | -83.22817 | 43.703 | 298.15 | 0.255 | 9.671 | -2.883 |
W.L.K.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 78 | 38 | 4,754 | 3,258 | -116.2591 | 16.713 | 298.15 | 0.819 | 13.178 | -3.929 |
Y.S.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 32 | 2,062 | 1,295 | -99.92359 | 19.607 | 298.15 | 1.565 | 12.042 | -3.59 |
Y.G.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 30 | 2,415 | 1,355 | -92.69444 | 20.446 | 298.15 | 1.063 | 10.273 | -3.063 |
K.T.G.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 53 | 26 | 1,481 | 990 | -85.02208 | 20.797 | 298.15 | 1.402 | 10.573 | -3.152 |
K.A.E.T | C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 61 | 30 | 520 | 129 | -97.60739 | 57.904 | 298.15 | 0.342 | 8.547 | -2.548 |
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