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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
K.G.C.E | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 55 | 28 | 203 | 202 | -90.44411 | 15.656 | 298.15 | 0.817 | 6.421 | -1.914 |
F.F.H.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 41 | 906 | 658 | -119.98317 | 30.6 | 298.15 | 0.725 | 8.34 | -2.487 |
F.H.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 35 | 1,005 | 521 | -105.0994 | 53.501 | 298.15 | 0.694 | 7.43 | -2.215 |
W.K.G.K | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 36 | 1,642 | 1,475 | -109.28144 | 23.68 | 298.15 | 1.777 | 10.194 | -3.039 |
K.E.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 67 | 32 | 1,541 | 746 | -103.11819 | 17.893 | 298.15 | 0.746 | 10.679 | -3.184 |
K.G.V.D | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 57 | 28 | 882 | 167 | -90.36907 | 59.696 | 298.15 | 0.372 | 9.278 | -2.766 |
F.K.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 29 | 2,271 | 1,252 | -88.61452 | 3.977 | 298.15 | 0.796 | 13.206 | -3.937 |
K.C.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 59 | 28 | 4,910 | 3,368 | -89.71849 | 13.661 | 298.15 | 1.448 | 13.171 | -3.927 |
K.L.K.G | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 68 | 30 | 4,856 | 3,299 | -96.14957 | 10.411 | 298.15 | 0.892 | 13.112 | -3.909 |
K.G.V.E | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 60 | 29 | 318 | 97 | -93.53475 | 41.26 | 298.15 | 0.38 | 7.394 | -2.204 |
W.K.E.S | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 72 | 38 | 541 | 324 | -117.0673 | 48.283 | 298.15 | 0.657 | 7.209 | -2.149 |
W.K.C.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CS)NC1=O | 4 | 69 | 37 | 620 | 399 | -113.08142 | 41.12 | 298.15 | 0.686 | 7.621 | -2.272 |
Y.K.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 35 | 912 | 276 | -109.33907 | 29.507 | 298.15 | 0.426 | 10.166 | -3.031 |
W.K.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 34 | 3,799 | 3,174 | -102.77011 | 6.942 | 298.15 | 1.627 | 13.502 | -4.026 |
K.C.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 72 | 32 | 5,537 | 4,720 | -102.5607 | 24.701 | 298.15 | 0.824 | 10.469 | -3.121 |
K.C.T.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 59 | 30 | 144 | 68 | -97.68288 | 70.214 | 298.15 | 0.188 | 5.908 | -1.761 |
K.E.L.E | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 72 | 35 | 2,017 | 583 | -113.33938 | 40.357 | 298.15 | 0.191 | 10.367 | -3.091 |
H.K.V.G | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 61 | 30 | 1,983 | 1,078 | -93.37391 | 10.552 | 298.15 | 0.717 | 11.96 | -3.566 |
K.C.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 28 | 2,304 | 1,839 | -90.61719 | 8.276 | 298.15 | 1.335 | 12.17 | -3.629 |
K.E.A.S | C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 742 | 268 | -94.43446 | 44.47 | 298.15 | 0.463 | 8.406 | -2.506 |
H.K.A.G | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 55 | 28 | 1,210 | 767 | -87.03924 | 4.256 | 298.15 | 0.854 | 11.319 | -3.375 |
K.G.L.S | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 27 | 2,650 | 1,910 | -87.29008 | 6.422 | 298.15 | 0.98 | 13.103 | -3.907 |
W.Y.K.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 73 | 39 | 2,252 | 2,007 | -115.32253 | 5.727 | 298.15 | 1.662 | 12.631 | -3.766 |
K.C.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 65 | 30 | 3,741 | 2,355 | -96.87466 | 20.311 | 298.15 | 1.399 | 12.426 | -3.705 |
K.G.T.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 49 | 24 | 1,021 | 591 | -77.79477 | 40.564 | 298.15 | 1.02 | 7.393 | -2.204 |
F.K.G.F | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 68 | 35 | 430 | 226 | -103.50472 | 54.626 | 298.15 | 0.596 | 6.397 | -1.907 |
K.C.K.G | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 28 | 2,064 | 1,929 | -89.89529 | 27.766 | 298.15 | 1.397 | 9.409 | -2.805 |
K.G.G.G | NCCCC[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC1=O | 4 | 42 | 21 | 386 | 241 | -67.3924 | 41.98 | 298.15 | 0.729 | 5.542 | -1.652 |
K.E.E.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 67 | 34 | 692 | 299 | -111.07245 | 60.603 | 298.15 | 0.385 | 7.916 | -2.36 |
W.K.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 32 | 977 | 725 | -96.35995 | 44.098 | 298.15 | 1.083 | 8.451 | -2.52 |
H.K.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 68 | 33 | 2,137 | 1,243 | -103.77448 | 43.932 | 298.15 | 0.657 | 10.777 | -3.213 |
K.C.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 62 | 29 | 2,718 | 2,035 | -93.70321 | 26.396 | 298.15 | 1.338 | 11.491 | -3.426 |
Y.K.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 34 | 871 | 555 | -106.34253 | 16.027 | 298.15 | 0.776 | 9.796 | -2.921 |
K.G.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 49 | 24 | 1,174 | 793 | -77.78921 | 12.911 | 298.15 | 1.195 | 10.827 | -3.228 |
W.K.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 36 | 1,924 | 1,446 | -109.10548 | 20.33 | 298.15 | 0.938 | 10.673 | -3.182 |
K.G.C.S | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 50 | 25 | 307 | 292 | -81.03487 | 9.789 | 298.15 | 0.718 | 7.023 | -2.094 |
F.G.K.C | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 30 | 2,855 | 1,902 | -91.86175 | 10.183 | 298.15 | 1.255 | 10.123 | -3.018 |
K.G.G.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)CNC1=O | 4 | 48 | 25 | 183 | 89 | -80.8634 | 43.233 | 298.15 | 0.367 | 6.093 | -1.817 |
F.C.H.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 36 | 1,781 | 1,683 | -108.34061 | 26.963 | 298.15 | 1.352 | 9.315 | -2.777 |
K.G.D.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O | 4 | 57 | 30 | 457 | 212 | -97.50139 | 65.423 | 298.15 | 0.549 | 6.241 | -1.861 |
W.Y.K.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 82 | 44 | 1,284 | 835 | -131.97013 | 28.272 | 298.15 | 1.046 | 10.144 | -3.025 |
W.H.K.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 40 | 2,198 | 1,851 | -120.06968 | 10.816 | 298.15 | 1.185 | 11.145 | -3.323 |
W.V.K.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 68 | 34 | 2,493 | 1,808 | -102.69161 | 9.685 | 298.15 | 0.976 | 13.146 | -3.919 |
Y.K.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 36 | 3,095 | 2,873 | -112.02685 | 5.691 | 298.15 | 1.431 | 10.491 | -3.128 |
Y.K.G.C | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 60 | 31 | 3,519 | 3,051 | -95.93679 | 3.552 | 298.15 | 1.831 | 14.144 | -4.217 |
K.G.D.S | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O | 4 | 52 | 27 | 582 | 284 | -88.09638 | 24.69 | 298.15 | 0.674 | 8.598 | -2.563 |
F.G.K.G | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 55 | 28 | 787 | 586 | -85.44991 | 33.554 | 298.15 | 0.975 | 7.613 | -2.27 |
W.K.C.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CS)NC1=O | 4 | 72 | 38 | 1,270 | 951 | -116.24897 | 37.063 | 298.15 | 1.035 | 9.001 | -2.684 |
K.E.S.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 61 | 32 | 964 | 609 | -104.73133 | 24.596 | 298.15 | 0.867 | 8.438 | -2.516 |
K.C.C.C | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 27 | 1,894 | 1,771 | -86.62725 | 3.53 | 298.15 | 1.401 | 11.341 | -3.381 |
Y.K.C.F | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 73 | 38 | 725 | 427 | -113.99816 | 16.026 | 298.15 | 0.796 | 9.862 | -2.94 |
K.E.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 64 | 31 | 1,140 | 436 | -99.94573 | 13.068 | 298.15 | 0.636 | 10.542 | -3.143 |
K.C.K.S | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 64 | 30 | 4,273 | 4,151 | -97.12264 | 14.942 | 298.15 | 1.406 | 11.24 | -3.351 |
Y.F.K.C | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 73 | 38 | 4,184 | 3,448 | -113.99223 | 6.205 | 298.15 | 1.649 | 13.798 | -4.114 |
K.C.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 67 | 30 | 8,684 | 4,947 | -95.97535 | 11.648 | 298.15 | 1.434 | 14.703 | -4.384 |
W.F.K.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 72 | 38 | 496 | 348 | -111.24598 | 19.986 | 298.15 | 0.746 | 8.448 | -2.519 |
K.G.G.C | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC1=O | 4 | 46 | 23 | 109 | 109 | -73.80368 | 42.831 | 298.15 | 0.82 | 4.434 | -1.322 |
K.E.V.E | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 69 | 34 | 1,054 | 355 | -110.17337 | 85.925 | 298.15 | 0.189 | 8.86 | -2.642 |
K.E.S.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 64 | 33 | 112 | 63 | -107.90253 | 96.37 | 298.15 | 0.107 | 3.993 | -1.191 |
K.V.K.C | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 69 | 31 | 7,364 | 6,148 | -99.39448 | 6.56 | 298.15 | 1.814 | 13.67 | -4.076 |
K.G.L.T | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 28 | 3,160 | 1,721 | -90.46152 | 8.837 | 298.15 | 0.946 | 13.938 | -4.156 |
Y.K.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 35 | 5,459 | 4,237 | -108.60555 | 11.156 | 298.15 | 1.487 | 13.643 | -4.068 |
K.C.L.E | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 67 | 32 | 2,199 | 803 | -103.11737 | 22.056 | 298.15 | 0.521 | 11.296 | -3.368 |
K.C.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CS)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 58 | 29 | 993 | 289 | -93.61801 | 59.467 | 298.15 | 0.488 | 8.41 | -2.508 |
W.F.K.E | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 81 | 43 | 467 | 350 | -127.88503 | 9.885 | 298.15 | 0.93 | 9.092 | -2.711 |
K.G.V.S | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 26 | 1,935 | 1,152 | -84.12428 | 8.659 | 298.15 | 0.981 | 12.011 | -3.581 |
K.E.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC1=O | 4 | 67 | 32 | 1,404 | 607 | -103.93465 | 35.165 | 298.15 | 0.525 | 10.453 | -3.117 |
W.K.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 39 | 1,073 | 498 | -119.33101 | 15.114 | 298.15 | 0.874 | 11.048 | -3.294 |
K.G.T.C | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 26 | 2,203 | 1,540 | -84.20474 | 29.1 | 298.15 | 1.735 | 11.019 | -3.285 |
Y.V.K.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 65 | 32 | 3,256 | 1,527 | -99.02808 | 22.666 | 298.15 | 1.484 | 13.167 | -3.926 |
H.K.A.T | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 31 | 2,106 | 1,210 | -97.44065 | 10.63 | 298.15 | 1.152 | 12.181 | -3.632 |
W.A.K.C | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 66 | 34 | 2,626 | 2,193 | -102.77061 | 10.04 | 298.15 | 1.552 | 11.951 | -3.563 |
K.E.V.T | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 32 | 1,375 | 394 | -103.9403 | 34.65 | 298.15 | 0.379 | 11.024 | -3.287 |
K.G.G.A | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 45 | 22 | 114 | 40 | -70.55714 | 64.825 | 298.15 | 0.29 | 4.015 | -1.197 |
K.E.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 66 | 31 | 1,187 | 215 | -99.86784 | 18.026 | 298.15 | 0.659 | 12.158 | -3.625 |
K.G.A.E | C[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 54 | 27 | 96 | 50 | -87.20024 | 38.885 | 298.15 | 0.404 | 5.413 | -1.614 |
Y.E.K.G | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 65 | 34 | 1,252 | 689 | -106.16653 | 17.83 | 298.15 | 0.628 | 9.874 | -2.944 |
W.K.C.Y | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 77 | 41 | 679 | 568 | -121.73683 | 9.185 | 298.15 | 0.695 | 8.449 | -2.519 |
K.E.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CS)NC1=O | 4 | 62 | 31 | 1,096 | 570 | -100.85037 | 17.139 | 298.15 | 0.993 | 10.03 | -2.99 |
W.K.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 37 | 4,671 | 3,857 | -112.27196 | 21.169 | 298.15 | 1.191 | 11.439 | -3.411 |
H.K.V.V | CC(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 | 70 | 33 | 1,273 | 508 | -102.87947 | 47.683 | 298.15 | 0.144 | 10.276 | -3.064 |
F.K.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 32 | 5,099 | 3,089 | -98.11449 | 4.819 | 298.15 | 0.901 | 14.549 | -4.338 |
K.E.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 58 | 29 | 315 | 145 | -94.43014 | 30.61 | 298.15 | 0.592 | 6.519 | -1.944 |
W.A.K.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 62 | 32 | 1,450 | 1,206 | -96.35753 | 8.537 | 298.15 | 1.435 | 11.882 | -3.543 |
K.G.E.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 58 | 29 | 548 | 149 | -94.43866 | 48.853 | 298.15 | 0.536 | 8.6 | -2.564 |
K.C.L.D | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 64 | 31 | 1,526 | 461 | -99.94975 | 41.827 | 298.15 | 0.615 | 10.021 | -2.988 |
K.G.A.C | C[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 24 | 269 | 87 | -76.975 | 58.365 | 298.15 | 0.555 | 6.488 | -1.935 |
K.G.S.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 52 | 27 | 514 | 238 | -88.09575 | 47.193 | 298.15 | 0.565 | 6.945 | -2.071 |
F.K.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 34 | 631 | 195 | -105.26091 | 42.108 | 298.15 | 0.463 | 9.498 | -2.832 |
W.T.K.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 70 | 36 | 2,667 | 2,280 | -110.00387 | 4.096 | 298.15 | 1.163 | 12.431 | -3.706 |
W.K.G.F | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 72 | 38 | 418 | 308 | -111.24552 | 18.331 | 298.15 | 0.898 | 7.757 | -2.313 |
K.E.V.C | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CS)NC1=O | 4 | 64 | 31 | 1,752 | 670 | -99.95137 | 14.362 | 298.15 | 0.864 | 11.323 | -3.376 |
Y.K.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 30 | 2,427 | 1,467 | -92.69223 | 5.921 | 298.15 | 1.092 | 13.405 | -3.997 |
F.T.K.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O | 4 | 62 | 31 | 1,823 | 1,197 | -95.84834 | 7.919 | 298.15 | 0.903 | 12.195 | -3.636 |
Y.C.K.G | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 60 | 31 | 1,969 | 1,649 | -95.93755 | 17.405 | 298.15 | 1.696 | 11.311 | -3.372 |
W.K.E.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 68 | 36 | 206 | 206 | -109.82942 | 10.887 | 298.15 | 0.971 | 7.66 | -2.284 |
F.K.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 35 | 1,030 | 711 | -107.95758 | 31.771 | 298.15 | 0.94 | 7.608 | -2.268 |
K.C.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 58 | 27 | 656 | 221 | -86.47619 | 20.736 | 298.15 | 0.763 | 10.045 | -2.995 |
F.T.H.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 72 | 37 | 3,595 | 2,517 | -112.32776 | 6.162 | 298.15 | 1.121 | 12.848 | -3.831 |
K.G.L.C | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 27 | 4,576 | 3,124 | -86.47368 | 13.954 | 298.15 | 1.525 | 12.218 | -3.643 |
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