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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
W.Y.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 38 | 1,310 | 502 | -111.90696 | 67.546 | 298.15 | 0.573 | 9.871 | -2.943 |
W.L.F.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 79 | 40 | 2,198 | 726 | -117.32882 | 33.336 | 298.15 | 0.691 | 12.757 | -3.803 |
W.A.L.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 63 | 32 | 1,568 | 590 | -96.10555 | 20.968 | 298.15 | 0.604 | 12.501 | -3.727 |
W.Y.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 78 | 41 | 2,746 | 1,285 | -122.30406 | 28.605 | 298.15 | 0.799 | 11.7 | -3.488 |
W.T.Y.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 44 | 1,457 | 745 | -127.69155 | 8.317 | 298.15 | 0.782 | 11.928 | -3.556 |
W.F.A.F | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 41 | 1,011 | 467 | -116.38084 | 15.454 | 298.15 | 0.783 | 11.268 | -3.359 |
Y.F.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 40 | 1,702 | 737 | -116.79258 | 16.248 | 298.15 | 0.865 | 12.009 | -3.581 |
W.Y.V.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 81 | 44 | 1,435 | 511 | -126.79464 | 45.048 | 298.15 | 0.899 | 10.737 | -3.201 |
F.T.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 36 | 641 | 157 | -108.21886 | 55.869 | 298.15 | 0.423 | 9.691 | -2.889 |
Y.T.V.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 61 | 31 | 1,084 | 233 | -96.50873 | 50.04 | 298.15 | 0.364 | 11.121 | -3.316 |
W.T.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 40 | 1,500 | 584 | -119.1392 | 24.755 | 298.15 | 0.642 | 11.538 | -3.44 |
Y.Y.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 43 | 1,629 | 649 | -128.10403 | 10.104 | 298.15 | 0.881 | 12.442 | -3.709 |
F.A.L.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 59 | 29 | 1,815 | 205 | -88.36329 | 13.357 | 298.15 | 0.402 | 13.995 | -4.173 |
Y.V.L.T | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 34 | 2,018 | 510 | -106.00898 | 25.697 | 298.15 | 0.5 | 12.996 | -3.875 |
W.Y.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 79 | 45 | 1,354 | 866 | -128.20181 | 20.096 | 298.15 | 1.14 | 10.566 | -3.15 |
Y.V.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 31 | 1,066 | 125 | -95.60992 | 31.569 | 298.15 | 0.167 | 12.103 | -3.609 |
Y.T.V.F | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 37 | 1,301 | 346 | -111.3966 | 30.698 | 298.15 | 0.609 | 11.71 | -3.491 |
Y.V.F.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 38 | 2,317 | 554 | -113.66325 | 21.206 | 298.15 | 0.563 | 13.444 | -4.008 |
W.L.Y.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 39 | 4,362 | 1,803 | -115.0706 | 9.257 | 298.15 | 1.025 | 14.581 | -4.347 |
W.A.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 37 | 1,105 | 383 | -107.82801 | 35.33 | 298.15 | 0.56 | 11.412 | -3.402 |
W.T.F.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 79 | 44 | 1,455 | 756 | -127.69166 | 9.546 | 298.15 | 0.715 | 11.823 | -3.525 |
Y.V.T.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 33 | 1,430 | 276 | -102.84252 | 45.242 | 298.15 | 0.339 | 12.08 | -3.602 |
Y.F.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 39 | 1,213 | 456 | -112.71503 | 22.353 | 298.15 | 0.636 | 11.144 | -3.323 |
H.C.G.K | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 56 | 29 | 233 | 225 | -90.28829 | 76.109 | 298.15 | 0.613 | 3.971 | -1.184 |
F.A.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 32 | 530 | 100 | -93.7502 | 28.445 | 298.15 | 0.294 | 10.538 | -3.142 |
W.A.Y.F | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 42 | 1,291 | 650 | -120.45796 | 17.103 | 298.15 | 0.845 | 11.274 | -3.361 |
F.V.A.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 56 | 28 | 903 | 102 | -85.19783 | 28.53 | 298.15 | 0.272 | 12.026 | -3.586 |
W.F.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 77 | 40 | 1,888 | 853 | -118.22686 | 20.93 | 298.15 | 0.666 | 12.339 | -3.679 |
F.A.V.T | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 30 | 799 | 119 | -92.4311 | 60.326 | 298.15 | 0.273 | 11.178 | -3.333 |
Y.F.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 38 | 2,521 | 735 | -114.56146 | 12.405 | 298.15 | 0.625 | 13.706 | -4.086 |
W.V.Y.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 40 | 1,637 | 712 | -119.13883 | 32.122 | 298.15 | 0.636 | 11.321 | -3.375 |
Y.A.T.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 36 | 1,210 | 418 | -109.13857 | 16.276 | 298.15 | 0.422 | 11.249 | -3.354 |
W.T.L.A | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 67 | 34 | 1,726 | 621 | -103.33937 | 18.909 | 298.15 | 0.602 | 12.601 | -3.757 |
W.L.F.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 38 | 2,068 | 836 | -110.99344 | 23.628 | 298.15 | 0.818 | 12.726 | -3.794 |
H.C.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 59 | 30 | 980 | 762 | -93.4545 | 35.149 | 298.15 | 0.81 | 6.976 | -2.08 |
W.L.V.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 75 | 36 | 2,474 | 723 | -108.77556 | 34.229 | 298.15 | 0.495 | 13.107 | -3.908 |
T.V.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 26 | 833 | 59 | -83.87869 | 79.762 | 298.15 | 0.295 | 10.684 | -3.186 |
Y.Y.V.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 68 | 36 | 1,589 | 337 | -108.24062 | 18.001 | 298.15 | 0.773 | 12.612 | -3.76 |
F.A.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 50 | 26 | 392 | 57 | -78.86313 | 11.471 | 298.15 | 0.144 | 10.027 | -2.99 |
T.A.V.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 56 | 26 | 751 | 30 | -83.87857 | 86.035 | 298.15 | 0.204 | 10.55 | -3.146 |
L.V.T.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 29 | 1,696 | 169 | -93.37882 | 45.879 | 298.15 | 0.326 | 12.68 | -3.781 |
W.T.L.V | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 36 | 1,867 | 565 | -109.67483 | 31.721 | 298.15 | 0.578 | 12.84 | -3.828 |
W.V.Y.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 38 | 1,256 | 484 | -111.90479 | 29.866 | 298.15 | 0.613 | 11.962 | -3.566 |
W.Y.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 39 | 2,050 | 837 | -115.07245 | 34.439 | 298.15 | 0.621 | 11.261 | -3.357 |
Y.T.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 37 | 929 | 307 | -112.29602 | 33.746 | 298.15 | 0.48 | 10.313 | -3.075 |
F.T.V.F | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 1,065 | 226 | -107.31899 | 32.115 | 298.15 | 0.444 | 11.664 | -3.478 |
Y.L.L.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 73 | 35 | 3,009 | 1,055 | -109.17449 | 10.858 | 298.15 | 0.815 | 13.896 | -4.143 |
Y.A.F.Y | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 72 | 40 | 1,651 | 629 | -116.79258 | 11.107 | 298.15 | 0.705 | 12.105 | -3.609 |
Y.T.A.F | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 35 | 1,038 | 324 | -105.06178 | 20.626 | 298.15 | 0.633 | 11.103 | -3.31 |
Y.V.V.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 69 | 33 | 1,025 | 146 | -101.9445 | 62.299 | 298.15 | 0.157 | 12.032 | -3.587 |
W.L.T.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 78 | 41 | 2,572 | 1,118 | -122.3041 | 6.78 | 298.15 | 0.839 | 13.664 | -4.074 |
L.L.V.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 64 | 28 | 3,868 | 326 | -89.31092 | 11.818 | 298.15 | 0.528 | 14.876 | -4.435 |
W.V.T.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 35 | 1,536 | 485 | -106.50775 | 33.996 | 298.15 | 0.495 | 12.12 | -3.614 |
Y.A.V.Y | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 36 | 1,598 | 421 | -108.24043 | 31.364 | 298.15 | 0.643 | 11.68 | -3.482 |
W.L.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 35 | 2,724 | 1,131 | -105.60758 | 38.545 | 298.15 | 0.68 | 12.306 | -3.669 |
W.F.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 44 | 1,164 | 744 | -124.12335 | 11.773 | 298.15 | 1.017 | 11.218 | -3.345 |
L.V.V.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 29 | 2,006 | 120 | -92.48004 | 49.217 | 298.15 | 0.313 | 13.512 | -4.029 |
Y.T.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 35 | 2,926 | 897 | -109.17476 | 15.719 | 298.15 | 0.634 | 13.963 | -4.163 |
F.V.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 31 | 2,336 | 282 | -94.69858 | 25.178 | 298.15 | 0.485 | 13.547 | -4.039 |
W.F.V.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 80 | 43 | 1,629 | 603 | -122.71541 | 13.744 | 298.15 | 0.608 | 12.448 | -3.711 |
Y.L.A.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 64 | 32 | 1,911 | 488 | -99.67425 | 7.35 | 298.15 | 0.46 | 13.198 | -3.935 |
W.W.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 47 | 1,204 | 866 | -131.86713 | 16.677 | 298.15 | 1.309 | 10.129 | -3.02 |
V.A.A.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 46 | 22 | 493 | 23 | -70.31078 | 87.131 | 298.15 | 0.023 | 10.612 | -3.164 |
W.A.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 60 | 31 | 1,051 | 239 | -92.9408 | 36.949 | 298.15 | 0.52 | 11.713 | -3.492 |
L.A.V.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 59 | 27 | 1,420 | 148 | -87.04399 | 40.117 | 298.15 | 0.345 | 12.543 | -3.74 |
Y.A.F.T | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 35 | 930 | 317 | -105.06129 | 27.295 | 298.15 | 0.485 | 10.596 | -3.159 |
Y.A.A.T | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 55 | 29 | 567 | 141 | -90.17413 | 25.889 | 298.15 | 0.287 | 10.114 | -3.016 |
W.T.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 33 | 952 | 219 | -100.17466 | 45.388 | 298.15 | 0.454 | 11.255 | -3.356 |
Y.T.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 36 | 1,344 | 505 | -109.13836 | 24.092 | 298.15 | 0.517 | 11.158 | -3.327 |
Y.L.F.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 36 | 2,258 | 708 | -107.32802 | 18.75 | 298.15 | 0.647 | 13.129 | -3.914 |
F.A.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 65 | 31 | 1,738 | 266 | -94.69837 | 31.439 | 298.15 | 0.428 | 12.483 | -3.722 |
Y.T.Y.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 38 | 1,191 | 387 | -116.3732 | 19.295 | 298.15 | 0.551 | 10.62 | -3.166 |
W.T.F.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 39 | 954 | 412 | -115.9613 | 33.136 | 298.15 | 0.76 | 10.481 | -3.125 |
Y.F.A.T | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 35 | 856 | 291 | -105.06126 | 21.966 | 298.15 | 0.317 | 10.826 | -3.228 |
Y.Y.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 36 | 1,325 | 434 | -109.13951 | 21.938 | 298.15 | 0.617 | 11.13 | -3.318 |
Y.V.T.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 71 | 37 | 1,802 | 536 | -111.39514 | 13.699 | 298.15 | 0.389 | 12.134 | -3.618 |
W.A.F.F | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 41 | 1,126 | 491 | -116.38092 | 17.398 | 298.15 | 0.855 | 11.275 | -3.362 |
F.V.L.T | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 33 | 1,912 | 322 | -101.93176 | 39.632 | 298.15 | 0.457 | 13.139 | -3.917 |
Y.L.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 69 | 33 | 5,010 | 1,331 | -101.94053 | 1.144 | 298.15 | 0.574 | 15.38 | -4.586 |
L.A.A.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 53 | 25 | 1,066 | 94 | -80.70984 | 33.843 | 298.15 | 0.331 | 12.591 | -3.754 |
Y.T.V.T | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 33 | 1,038 | 254 | -103.74302 | 40.979 | 298.15 | 0.381 | 11.037 | -3.291 |
T.V.A.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 50 | 24 | 569 | 28 | -77.54454 | 89.658 | 298.15 | 0.167 | 10.314 | -3.075 |
W.Y.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 36 | 803 | 326 | -105.57237 | 49.673 | 298.15 | 0.925 | 9.586 | -2.858 |
W.F.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 43 | 1,606 | 594 | -122.71587 | 21.491 | 298.15 | 0.846 | 12.357 | -3.684 |
Y.H.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 37 | 209 | 198 | -112.42238 | 71.17 | 298.15 | 0.265 | 4.315 | -1.287 |
F.A.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 56 | 28 | 990 | 83 | -85.19812 | 33.065 | 298.15 | 0.291 | 12.082 | -3.602 |
W.Y.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 38 | 648 | 250 | -112.80652 | 64.858 | 298.15 | 0.75 | 8.468 | -2.525 |
W.V.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 34 | 1,812 | 468 | -102.44207 | 35.799 | 298.15 | 0.683 | 12.139 | -3.619 |
Y.T.Y.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 42 | 1,551 | 649 | -124.02625 | 11.198 | 298.15 | 0.771 | 12.311 | -3.671 |
W.L.Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 41 | 2,237 | 1,075 | -122.30448 | 15.716 | 298.15 | 0.764 | 12.903 | -3.847 |
W.A.F.G | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 34 | 450 | 250 | -98.32476 | 23.069 | 298.15 | 0.793 | 9.131 | -2.722 |
W.C.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 62 | 35 | 664 | 528 | -101.56873 | 7.58 | 298.15 | 1.028 | 9.947 | -2.966 |
L.C.T.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 28 | 1,713 | 266 | -90.2882 | 10.975 | 298.15 | 0.459 | 12.746 | -3.8 |
W.V.C.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 34 | 1,795 | 828 | -103.41777 | 15.872 | 298.15 | 0.714 | 12.276 | -3.66 |
Y.V.L.G | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 63 | 31 | 1,382 | 290 | -95.60705 | 20.406 | 298.15 | 0.414 | 12.732 | -3.796 |
L.T.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 59 | 27 | 2,445 | 414 | -87.04004 | 14.78 | 298.15 | 0.551 | 13.711 | -4.088 |
F.C.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 1,391 | 389 | -88.43927 | 5.892 | 298.15 | 0.549 | 12.706 | -3.788 |
Y.S.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 53 | 29 | 511 | 234 | -91.06624 | 28.735 | 298.15 | 0.623 | 8.123 | -2.422 |
W.T.G.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 66 | 37 | 1,417 | 873 | -109.63368 | 9.41 | 298.15 | 1.001 | 11.606 | -3.46 |
V.C.S.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 49 | 25 | 968 | 349 | -80.85954 | 9.181 | 298.15 | 0.56 | 10.988 | -3.276 |
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