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.Y.A.K | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 73 | 38 | 3,106 | 1,818 | -114.82645 | 7.53 | 298.15 | 1.502 | 12.925 | -3.854 |
F.L.D.D | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 65 | 35 | 1,226 | 699 | -108.95113 | 21.229 | 298.15 | 0.782 | 10.461 | -3.119 |
Y.V.T.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 72 | 35 | 1,505 | 787 | -109.42657 | 21.188 | 298.15 | 0.285 | 10.976 | -3.273 |
W.F.K.Y | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 86 | 46 | 2,590 | 2,150 | -133.37956 | 15.31 | 298.15 | 1.334 | 11.391 | -3.396 |
Y.D.E.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 38 | 399 | 330 | -120.16679 | 8.916 | 298.15 | 0.691 | 8.496 | -2.533 |
E.D.D.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 56 | 32 | 458 | 246 | -105.26374 | 35.761 | 298.15 | 0.668 | 6.464 | -1.927 |
K.L.E.G | CC(C)C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)CNC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 63 | 30 | 1,147 | 396 | -96.70144 | 27.659 | 298.15 | 0.404 | 10.38 | -3.095 |
L.D.D.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 58 | 32 | 976 | 544 | -104.3587 | 37.806 | 298.15 | 0.786 | 8.932 | -2.663 |
Y.D.V.K | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 71 | 36 | 2,223 | 995 | -112.49989 | 30.237 | 298.15 | 0.862 | 11.656 | -3.475 |
E.A.D.E | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 55 | 31 | 161 | 86 | -101.20262 | 17.49 | 298.15 | 0.397 | 6.977 | -2.08 |
Y.S.D.D | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 58 | 34 | 430 | 343 | -107.59126 | 12.093 | 298.15 | 0.708 | 7.95 | -2.37 |
Y.F.Y.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 83 | 44 | 6,062 | 4,078 | -129.71479 | 6.997 | 298.15 | 1.859 | 13.699 | -4.084 |
W.K.Y.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 39 | 2,278 | 2,025 | -115.32394 | 9.86 | 298.15 | 1.625 | 11.425 | -3.406 |
F.D.E.D | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 62 | 36 | 215 | 152 | -112.91766 | 33.128 | 298.15 | 0.71 | 5.951 | -1.774 |
W.K.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 88 | 45 | 3,160 | 2,293 | -131.65881 | 36.046 | 298.15 | 1.148 | 10.237 | -3.052 |
F.K.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 71 | 34 | 3,892 | 2,563 | -105.345 | 9.027 | 298.15 | 1.002 | 13.759 | -4.102 |
D.D.A.G | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 43 | 25 | 259 | 140 | -81.39423 | 13.263 | 298.15 | 0.654 | 8.389 | -2.501 |
Y.L.V.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC1=O | 4 | 77 | 36 | 6,378 | 3,588 | -111.69697 | 34.576 | 298.15 | 1.059 | 12.543 | -3.74 |
Y.L.F.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 81 | 40 | 6,297 | 4,006 | -120.25021 | 19.72 | 298.15 | 1.336 | 12.635 | -3.767 |
Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 36 | 5,027 | 3,298 | -112.59402 | 4.308 | 298.15 | 0.975 | 14.607 | -4.355 |
W.F.D.D | O=C(O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 41 | 385 | 315 | -122.08371 | 43.51 | 298.15 | 0.771 | 5.612 | -1.673 |
W.D.D.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 39 | 603 | 602 | -120.65979 | 16.333 | 298.15 | 1.041 | 7.088 | -2.113 |
K.L.G.E | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 63 | 30 | 782 | 202 | -96.70096 | 13.696 | 298.15 | 0.764 | 10.875 | -3.242 |
V.D.D.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 53 | 29 | 936 | 422 | -94.14182 | 18.905 | 298.15 | 0.816 | 10.174 | -3.033 |
F.K.L.D | CC(C)C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 73 | 36 | 2,199 | 891 | -111.58808 | 32.876 | 298.15 | 0.696 | 12.312 | -3.671 |
Y.S.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 35 | 5,894 | 4,049 | -109.4241 | 8.302 | 298.15 | 1.653 | 14.046 | -4.188 |
Y.T.Y.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 40 | 3,348 | 2,245 | -122.06065 | 14.737 | 298.15 | 1.262 | 12.165 | -3.627 |
L.D.D.G | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 52 | 28 | 1,415 | 607 | -90.89401 | 4.876 | 298.15 | 0.743 | 12.358 | -3.685 |
Y.V.L.K | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 77 | 36 | 8,464 | 4,119 | -111.69708 | 27.299 | 298.15 | 1.052 | 13.327 | -3.974 |
Y.K.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 68 | 33 | 1,679 | 1,097 | -102.19183 | 32.374 | 298.15 | 0.419 | 9.869 | -2.942 |
F.A.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 70 | 33 | 4,792 | 2,511 | -101.28304 | 9.074 | 298.15 | 1.018 | 14.571 | -4.344 |
F.V.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 76 | 35 | 7,552 | 3,505 | -107.6178 | 4.087 | 298.15 | 1.162 | 15.336 | -4.572 |
Y.F.D.D | O=C(O)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 | 67 | 39 | 849 | 616 | -118.41712 | 23.263 | 298.15 | 0.748 | 8.155 | -2.432 |
K.L.L.D | CC(C)C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC1=O | 4 | 72 | 33 | 3,129 | 865 | -106.20211 | 37.294 | 298.15 | 0.469 | 13.547 | -4.039 |
Y.A.S.K | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 32 | 712 | 394 | -99.9273 | 18.667 | 298.15 | 0.475 | 7.682 | -2.29 |
Y.S.L.K | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 72 | 35 | 5,173 | 3,374 | -109.42477 | 14.143 | 298.15 | 1.422 | 12.782 | -3.811 |
Y.C.Y.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 39 | 1,842 | 1,598 | -118.07066 | 7.415 | 298.15 | 1.261 | 10.772 | -3.212 |
K.L.G.D | CC(C)C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O | 4 | 60 | 29 | 1,076 | 159 | -93.53442 | 24.083 | 298.15 | 0.678 | 11.149 | -3.324 |
Y.V.A.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O | 4 | 68 | 33 | 3,905 | 1,745 | -102.19699 | 20.849 | 298.15 | 1.184 | 12.324 | -3.674 |
E.G.V.D | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 52 | 28 | 652 | 214 | -90.90184 | 41.998 | 298.15 | 0.435 | 7.547 | -2.25 |
D.D.S.G | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 44 | 26 | 257 | 255 | -85.4568 | 24.581 | 298.15 | 0.913 | 5.848 | -1.743 |
K.L.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 70 | 31 | 12,641 | 8,601 | -99.13939 | 1.29 | 298.15 | 1.21 | 16.553 | -4.935 |
V.S.D.D | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 29 | 827 | 444 | -94.95897 | 5.094 | 298.15 | 0.725 | 9.724 | -2.899 |
T.A.D.D | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 50 | 28 | 659 | 257 | -91.79631 | 18.534 | 298.15 | 0.664 | 9.939 | -2.963 |
Y.T.T.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 35 | 3,762 | 1,963 | -110.32777 | 33.32 | 298.15 | 1.237 | 11.836 | -3.529 |
Y.D.D.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 35 | 495 | 332 | -110.76312 | 47.608 | 298.15 | 0.889 | 7.21 | -2.15 |
T.D.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 50 | 28 | 653 | 270 | -91.79577 | 15.879 | 298.15 | 0.543 | 9.839 | -2.934 |
Y.L.C.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 72 | 35 | 3,941 | 3,150 | -108.60634 | 18.946 | 298.15 | 1.146 | 11.717 | -3.493 |
W.G.K.Y | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 39 | 3,402 | 2,855 | -115.32479 | 9.161 | 298.15 | 1.276 | 11.202 | -3.34 |
F.V.D.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 62 | 34 | 944 | 479 | -105.78428 | 31.059 | 298.15 | 0.523 | 9.816 | -2.927 |
E.D.A.D | C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 52 | 30 | 745 | 414 | -98.02933 | 23.924 | 298.15 | 0.909 | 8.069 | -2.406 |
F.K.L.C | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 71 | 34 | 1,597 | 903 | -104.5301 | 23.564 | 298.15 | 0.793 | 10.1 | -3.011 |
Y.G.Y.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 37 | 2,137 | 1,633 | -111.65858 | 13.579 | 298.15 | 1.44 | 11.533 | -3.438 |
Y.D.D.F | O=C(O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 39 | 577 | 436 | -118.41799 | 46.821 | 298.15 | 0.843 | 7.082 | -2.111 |
W.C.D.D | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 61 | 36 | 475 | 471 | -110.44012 | 24.916 | 298.15 | 0.786 | 5.395 | -1.608 |
F.K.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 79 | 36 | 1,643 | 588 | -110.78571 | 32.816 | 298.15 | 0.281 | 12.194 | -3.636 |
T.T.D.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 30 | 822 | 331 | -99.02929 | 42.699 | 298.15 | 0.72 | 8.471 | -2.526 |
D.D.D.D | O=C(O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 52 | 32 | 555 | 487 | -105.15121 | 26.797 | 298.15 | 1.269 | 6.87 | -2.048 |
Y.G.S.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 31 | 1,934 | 1,563 | -96.75563 | 14.98 | 298.15 | 1.339 | 10.439 | -3.112 |
K.L.T.S | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 30 | 5,130 | 3,219 | -97.69 | 8.902 | 298.15 | 1.062 | 13.737 | -4.096 |
W.K.Y.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 82 | 44 | 2,345 | 1,542 | -131.96506 | 12.319 | 298.15 | 0.725 | 11.352 | -3.385 |
E.D.D.G | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 49 | 29 | 275 | 271 | -94.86178 | 27.672 | 298.15 | 0.765 | 5.116 | -1.525 |
Y.D.D.C | O=C(O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC1=O | 4 | 58 | 34 | 388 | 351 | -106.77392 | 18.837 | 298.15 | 1.23 | 7.44 | -2.218 |
E.C.D.D | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 31 | 276 | 276 | -101.2734 | 37.991 | 298.15 | 1.273 | 6.189 | -1.845 |
E.D.G.D | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 49 | 29 | 366 | 366 | -94.86152 | 18.773 | 298.15 | 0.923 | 6.417 | -1.913 |
Y.K.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 80 | 37 | 6,445 | 4,283 | -114.86105 | 22.353 | 298.15 | 1.307 | 14.462 | -4.312 |
Y.T.L.K | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 75 | 36 | 4,087 | 2,394 | -112.5963 | 35.363 | 298.15 | 0.879 | 12.013 | -3.582 |
L.S.D.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 30 | 1,583 | 940 | -98.12493 | 11.929 | 298.15 | 0.854 | 10.646 | -3.174 |
K.L.L.E | CC(C)C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC1=O | 4 | 75 | 34 | 2,795 | 1,002 | -109.37144 | 57.178 | 298.15 | 0.323 | 12.553 | -3.743 |
W.Y.D.D | O=C(O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 42 | 807 | 680 | -126.16108 | 25.459 | 298.15 | 1.226 | 8.204 | -2.446 |
W.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]c3ccccc23)NC1=O | 4 | 78 | 38 | 5,331 | 3,896 | -116.26038 | 19.266 | 298.15 | 1.143 | 13.328 | -3.974 |
D.C.C.D | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 48 | 28 | 919 | 884 | -91.05047 | 6.467 | 298.15 | 1.32 | 9.866 | -2.941 |
Y.D.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 37 | 3,929 | 1,932 | -115.66684 | 15.097 | 298.15 | 0.776 | 12.583 | -3.752 |
E.G.C.D | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 47 | 27 | 535 | 517 | -87.81048 | 11.739 | 298.15 | 0.748 | 6.764 | -2.017 |
K.L.G.G | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC1=O | 4 | 54 | 25 | 2,039 | 1,080 | -80.05965 | 23.742 | 298.15 | 0.724 | 9.647 | -2.876 |
Y.V.F.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 39 | 3,404 | 1,680 | -117.08449 | 24.707 | 298.15 | 1.18 | 11.969 | -3.569 |
Y.E.C.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 36 | 1,973 | 1,190 | -112.58264 | 25.712 | 298.15 | 0.936 | 9.964 | -2.971 |
E.D.D.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 58 | 34 | 174 | 173 | -111.49581 | 11.292 | 298.15 | 0.698 | 6.674 | -1.99 |
K.L.G.C | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 58 | 27 | 1,471 | 1,009 | -86.47263 | 15.007 | 298.15 | 0.58 | 10.074 | -3.004 |
K.L.S.T | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 30 | 4,148 | 2,306 | -97.69005 | 4.367 | 298.15 | 0.948 | 13.755 | -4.101 |
F.L.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 79 | 36 | 10,188 | 6,020 | -110.78328 | 4.709 | 298.15 | 1.262 | 15.807 | -4.713 |
K.L.C.E | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 67 | 32 | 1,258 | 528 | -103.11198 | 6.821 | 298.15 | 0.621 | 11.783 | -3.513 |
Y.F.S.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 38 | 1,924 | 1,512 | -114.81071 | 13.274 | 298.15 | 1.308 | 11.15 | -3.324 |
D.S.C.D | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 48 | 28 | 585 | 581 | -91.86866 | 8.765 | 298.15 | 1.205 | 8.875 | -2.646 |
Y.L.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 80 | 37 | 8,917 | 5,710 | -114.86182 | 4.134 | 298.15 | 1.567 | 14.333 | -4.273 |
Y.S.E.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 36 | 1,744 | 1,066 | -113.3968 | 15.865 | 298.15 | 1.188 | 11.438 | -3.41 |
H.D.G.G | O=C(O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)CNC1=O | 4 | 44 | 26 | 166 | 166 | -81.24404 | 34.551 | 298.15 | 1.015 | 5.514 | -1.644 |
Y.F.F.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 82 | 43 | 3,622 | 2,527 | -125.63721 | 6.555 | 298.15 | 1.715 | 12.54 | -3.739 |
W.C.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 37 | 3,156 | 2,619 | -112.27279 | 61.389 | 298.15 | 0.855 | 9.212 | -2.747 |
E.T.D.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 59 | 33 | 287 | 167 | -108.43375 | 19.673 | 298.15 | 0.674 | 7.674 | -2.288 |
E.D.E.D | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 58 | 34 | 286 | 214 | -111.49614 | 36.693 | 298.15 | 0.944 | 5.156 | -1.537 |
F.C.D.D | O=C(O)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 57 | 33 | 868 | 711 | -102.69484 | 11.82 | 298.15 | 1.015 | 9.023 | -2.69 |
V.D.D.D | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 55 | 31 | 746 | 337 | -101.19272 | 36.792 | 298.15 | 0.673 | 8.609 | -2.567 |
W.L.D.D | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 69 | 38 | 1,277 | 835 | -116.6959 | 34.932 | 298.15 | 0.653 | 8.641 | -2.576 |
K.L.D.A | CC(C)C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 63 | 30 | 3,025 | 691 | -96.70086 | 16.856 | 298.15 | 1.046 | 12.783 | -3.811 |
E.S.D.D | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 31 | 423 | 422 | -102.09077 | 18.724 | 298.15 | 0.727 | 5.764 | -1.719 |
H.D.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 51 | 29 | 387 | 214 | -91.64642 | 39.871 | 298.15 | 0.891 | 6.992 | -2.085 |
Y.D.Y.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 41 | 1,427 | 800 | -125.13327 | 48.108 | 298.15 | 0.571 | 8.129 | -2.424 |
Y.V.G.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 65 | 32 | 925 | 520 | -99.02734 | 27.891 | 298.15 | 0.267 | 9.619 | -2.868 |
K.L.A.G | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC1=O | 4 | 57 | 26 | 1,609 | 630 | -83.23022 | 42.508 | 298.15 | 0.468 | 10.024 | -2.989 |
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