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.T.K.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 69 | 33 | 966 | 567 | -107.36068 | 63.113 | 298.15 | 0.358 | 7.745 | -2.309 |
H.K.L.H | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 74 | 37 | 2,945 | 2,289 | -113.01998 | 33.747 | 298.15 | 0.633 | 9.904 | -2.953 |
K.D.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 64 | 31 | 2,422 | 1,010 | -99.94873 | 18.064 | 298.15 | 0.825 | 11.667 | -3.478 |
W.H.Y.F | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccccc1 | 4 | 82 | 47 | 1,219 | 814 | -133.77122 | 16.853 | 298.15 | 0.93 | 9.407 | -2.805 |
F.C.K.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 65 | 34 | 1,420 | 692 | -105.33624 | 18.918 | 298.15 | 0.842 | 9.996 | -2.98 |
W.T.K.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 80 | 39 | 4,504 | 3,798 | -119.68067 | 10.181 | 298.15 | 0.926 | 11.998 | -3.577 |
Y.T.A.H | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 62 | 34 | 1,303 | 567 | -103.48421 | 14.384 | 298.15 | 0.69 | 10.923 | -3.257 |
K.D.D.C | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 58 | 31 | 817 | 569 | -100.74229 | 41.816 | 298.15 | 0.714 | 7.686 | -2.292 |
F.D.K.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 67 | 36 | 899 | 483 | -112.38581 | 59.435 | 298.15 | 0.7 | 8.144 | -2.428 |
K.K.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 63 | 29 | 755 | 356 | -93.07013 | 45.3 | 298.15 | 0.647 | 7.298 | -2.176 |
K.K.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 63 | 29 | 8,069 | 6,552 | -93.87737 | 3.558 | 298.15 | 1.702 | 14.514 | -4.327 |
Y.D.K.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 68 | 37 | 281 | 90 | -116.46647 | 43.851 | 298.15 | 0.462 | 8.12 | -2.421 |
W.G.K.D | [NH3+]CCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 65 | 35 | 947 | 706 | -106.66243 | 24.485 | 298.15 | 0.914 | 9.417 | -2.808 |
W.K.K.C | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 77 | 38 | 6,805 | 6,673 | -115.68973 | 3.381 | 298.15 | 1.591 | 13.433 | -4.005 |
W.V.K.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 74 | 38 | 1,542 | 792 | -116.16843 | 40.535 | 298.15 | 0.884 | 10.894 | -3.248 |
Y.C.K.H | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 70 | 37 | 1,362 | 1,262 | -112.41917 | 16.061 | 298.15 | 0.935 | 8.145 | -2.428 |
Y.C.E.H | O=C(O)CC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 65 | 37 | 443 | 367 | -112.96411 | 8.311 | 298.15 | 0.475 | 7.913 | -2.359 |
Y.L.V.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 73 | 37 | 2,652 | 1,050 | -112.08667 | 14.225 | 298.15 | 0.863 | 12.716 | -3.791 |
F.H.K.S | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 69 | 36 | 359 | 269 | -109.16056 | 36.277 | 298.15 | 0.915 | 6.459 | -1.926 |
Y.F.T.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 72 | 40 | 1,093 | 602 | -118.37228 | 7.888 | 298.15 | 0.494 | 11.065 | -3.299 |
F.S.F.S | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 62 | 34 | 282 | 108 | -101.87612 | 55.709 | 298.15 | 0.592 | 5.901 | -1.759 |
W.V.S.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 32 | 1,045 | 423 | -97.00158 | 22.044 | 298.15 | 0.51 | 10.938 | -3.261 |
W.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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 63 | 34 | 880 | 452 | -105.1341 | 26.748 | 298.15 | 0.847 | 9.821 | -2.928 |
F.A.T.T | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 30 | 930 | 172 | -93.32832 | 46.708 | 298.15 | 0.34 | 10.339 | -3.083 |
L.T.T.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 29 | 1,791 | 344 | -95.17516 | 31.085 | 298.15 | 0.443 | 12.353 | -3.683 |
H.C.H.S | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CO | 4 | 56 | 32 | 277 | 276 | -97.90922 | 35.016 | 298.15 | 1.036 | 5.557 | -1.657 |
Y.S.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 37 | 1,626 | 776 | -113.19954 | 8.523 | 298.15 | 0.763 | 11.814 | -3.522 |
L.S.T.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](CO)NC1=O | 4 | 63 | 29 | 2,681 | 643 | -94.27079 | 11.129 | 298.15 | 0.616 | 13.112 | -3.909 |
W.W.S.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO | 4 | 83 | 48 | 716 | 711 | -135.93013 | 25.189 | 298.15 | 1.616 | 8.154 | -2.431 |
W.V.S.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 71 | 38 | 1,239 | 520 | -111.88944 | 24.606 | 298.15 | 0.749 | 10.803 | -3.221 |
W.T.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 35 | 1,187 | 491 | -108.30481 | 32.274 | 298.15 | 0.645 | 10.719 | -3.196 |
Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 32 | 889 | 330 | -101.46881 | 37.812 | 298.15 | 0.597 | 9.556 | -2.849 |
W.V.S.Y | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 72 | 39 | 1,564 | 901 | -115.96633 | 14.127 | 298.15 | 0.671 | 11.377 | -3.392 |
W.V.L.S | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 70 | 35 | 1,724 | 687 | -106.50295 | 34.11 | 298.15 | 0.693 | 12.055 | -3.594 |
L.A.S.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 54 | 26 | 1,573 | 256 | -84.77053 | 30.5 | 298.15 | 0.422 | 11.539 | -3.44 |
Y.S.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 70 | 34 | 2,787 | 1,083 | -106.00326 | 17.671 | 298.15 | 0.633 | 13.474 | -4.017 |
W.Y.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 39 | 1,029 | 450 | -115.96988 | 71.633 | 298.15 | 0.606 | 8.318 | -2.48 |
F.A.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 564 | 103 | -89.26021 | 53.187 | 298.15 | 0.293 | 9.751 | -2.907 |
F.S.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 1,498 | 295 | -99.658 | 9.397 | 298.15 | 0.564 | 11.525 | -3.436 |
F.L.T.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 32 | 1,716 | 453 | -99.65771 | 18.197 | 298.15 | 0.523 | 11.608 | -3.461 |
F.T.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 33 | 1,780 | 430 | -102.82908 | 20.752 | 298.15 | 0.518 | 12.283 | -3.662 |
W.V.S.W | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 75 | 41 | 1,573 | 1,018 | -119.63146 | 10.398 | 298.15 | 0.774 | 11.453 | -3.415 |
W.T.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 35 | 1,466 | 433 | -107.4065 | 38.028 | 298.15 | 0.494 | 11.262 | -3.358 |
F.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](Cc2ccccc2)NC1=O | 4 | 58 | 30 | 791 | 187 | -93.3284 | 52.024 | 298.15 | 0.414 | 10.531 | -3.14 |
W.F.Y.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 76 | 43 | 1,218 | 865 | -124.52023 | 11.795 | 298.15 | 1.128 | 10.782 | -3.215 |
L.A.V.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 56 | 26 | 1,368 | 208 | -83.87262 | 31.71 | 298.15 | 0.376 | 12.455 | -3.713 |
W.Y.Y.S | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 77 | 44 | 1,195 | 880 | -128.59797 | 8.947 | 298.15 | 1.198 | 10.989 | -3.276 |
W.S.L.W | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 42 | 1,266 | 791 | -122.80029 | 29.606 | 298.15 | 0.693 | 9.105 | -2.715 |
T.T.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 965 | 160 | -92.00944 | 54.805 | 298.15 | 0.368 | 10.796 | -3.219 |
L.T.S.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 28 | 939 | 195 | -92.00448 | 34.597 | 298.15 | 0.438 | 11.42 | -3.405 |
Y.V.S.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 30 | 915 | 269 | -93.33649 | 38.059 | 298.15 | 0.469 | 11.159 | -3.327 |
T.T.V.S | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 27 | 838 | 181 | -88.83816 | 60.282 | 298.15 | 0.355 | 9.881 | -2.946 |
F.S.V.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O | 4 | 63 | 31 | 800 | 122 | -95.59515 | 63.806 | 298.15 | 0.339 | 10.755 | -3.207 |
Y.L.S.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 72 | 38 | 2,417 | 1,149 | -115.46735 | 5.02 | 298.15 | 0.738 | 13.179 | -3.929 |
Y.Y.S.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 73 | 41 | 1,184 | 679 | -120.85537 | 13.243 | 298.15 | 0.905 | 10.61 | -3.163 |
Y.F.S.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 72 | 40 | 1,152 | 620 | -116.77701 | 13.758 | 298.15 | 0.703 | 10.423 | -3.108 |
T.S.V.A | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O | 4 | 51 | 25 | 578 | 65 | -81.60529 | 81.481 | 298.15 | 0.239 | 9.272 | -2.764 |
W.Y.S.F | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 76 | 43 | 745 | 467 | -124.52236 | 44.239 | 298.15 | 1.008 | 7.751 | -2.311 |
W.S.T.Y | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 39 | 1,262 | 781 | -116.86454 | 8.112 | 298.15 | 0.912 | 11.24 | -3.351 |
L.T.V.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 28 | 1,126 | 203 | -91.1073 | 44.585 | 298.15 | 0.416 | 11.82 | -3.524 |
Y.T.Y.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 37 | 882 | 422 | -113.20181 | 16.737 | 298.15 | 0.599 | 9.426 | -2.81 |
W.S.W.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 42 | 1,571 | 1,075 | -122.79934 | 27.035 | 298.15 | 0.979 | 10.242 | -3.054 |
W.V.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 67 | 34 | 1,221 | 412 | -103.33707 | 49.938 | 298.15 | 0.486 | 11.2 | -3.339 |
L.L.S.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 59 | 27 | 2,718 | 325 | -87.03862 | 13.567 | 298.15 | 0.749 | 14.317 | -4.269 |
W.H.G.W | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 72 | 42 | 634 | 632 | -119.37849 | 6.884 | 298.15 | 1.224 | 9.419 | -2.808 |
V.A.S.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 47 | 23 | 418 | 29 | -74.37299 | 94.312 | 298.15 | 0.09 | 8.995 | -2.682 |
T.T.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 28 | 1,031 | 160 | -92.90637 | 51.095 | 298.15 | 0.422 | 10.02 | -2.987 |
Y.L.S.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 32 | 1,701 | 842 | -100.5636 | 10.865 | 298.15 | 0.725 | 11.774 | -3.51 |
W.S.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 38 | 1,047 | 593 | -112.78735 | 15.958 | 298.15 | 0.961 | 10.428 | -3.109 |
L.S.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 60 | 28 | 2,664 | 912 | -91.0995 | 21.872 | 298.15 | 0.672 | 12.213 | -3.641 |
Y.L.L.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 70 | 34 | 2,850 | 1,136 | -106.00307 | 8.283 | 298.15 | 0.82 | 13.831 | -4.124 |
W.L.V.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 35 | 1,882 | 938 | -106.50251 | 35.62 | 298.15 | 0.571 | 11.609 | -3.461 |
H.H.V.H | CC(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 | 67 | 37 | 694 | 320 | -110.24457 | 44.841 | 298.15 | 0.951 | 9.147 | -2.727 |
V.S.V.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 25 | 658 | 52 | -80.70733 | 80.679 | 298.15 | 0.298 | 10.391 | -3.098 |
F.L.A.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 60 | 30 | 1,178 | 298 | -92.4256 | 16.973 | 298.15 | 0.39 | 11.773 | -3.51 |
H.G.L.A | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O | 4 | 53 | 27 | 724 | 190 | -83.61914 | 31.711 | 298.15 | 0.522 | 10.259 | -3.059 |
L.S.L.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 27 | 2,571 | 451 | -87.0385 | 17.935 | 298.15 | 0.671 | 13.857 | -4.131 |
W.T.F.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 69 | 38 | 719 | 405 | -112.78992 | 31.317 | 298.15 | 0.913 | 8.923 | -2.66 |
T.A.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 48 | 24 | 280 | 15 | -78.44391 | 99.354 | 298.15 | 0.025 | 8.788 | -2.62 |
Y.V.S.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 32 | 1,205 | 412 | -100.56938 | 29.179 | 298.15 | 0.432 | 10.775 | -3.212 |
L.A.S.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 56 | 26 | 1,270 | 145 | -83.87318 | 27.547 | 298.15 | 0.365 | 12.076 | -3.6 |
L.A.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 59 | 27 | 1,993 | 347 | -87.03849 | 14.07 | 298.15 | 0.48 | 13.701 | -4.085 |
Y.S.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 32 | 908 | 363 | -101.46811 | 30.075 | 298.15 | 0.665 | 9.548 | -2.847 |
F.T.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 32 | 1,320 | 215 | -99.66293 | 33.543 | 298.15 | 0.396 | 11.491 | -3.426 |
W.S.L.V | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 35 | 1,586 | 606 | -106.50331 | 30.07 | 298.15 | 0.651 | 11.946 | -3.562 |
H.T.H.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 59 | 33 | 751 | 494 | -101.07858 | 15.555 | 298.15 | 0.915 | 8.948 | -2.668 |
W.H.G.Y | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 69 | 40 | 246 | 169 | -115.71714 | 24.991 | 298.15 | 0.778 | 6.738 | -2.009 |
F.V.S.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 29 | 644 | 135 | -89.25946 | 39.623 | 298.15 | 0.42 | 10.621 | -3.167 |
Y.S.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 56 | 30 | 540 | 176 | -94.23495 | 47.054 | 298.15 | 0.541 | 9.122 | -2.72 |
Y.L.S.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 71 | 37 | 1,875 | 803 | -111.39002 | 14.502 | 298.15 | 0.65 | 12.152 | -3.623 |
Y.A.S.F | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 34 | 720 | 277 | -101.88975 | 17.139 | 298.15 | 0.408 | 9.234 | -2.753 |
F.S.V.F | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 35 | 824 | 237 | -104.14744 | 30.099 | 298.15 | 0.556 | 10.643 | -3.173 |
W.L.T.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 35 | 1,894 | 982 | -107.40048 | 12.557 | 298.15 | 0.886 | 11.665 | -3.478 |
Y.L.S.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](CO)NC1=O | 4 | 65 | 33 | 1,802 | 681 | -103.73506 | 7.049 | 298.15 | 0.601 | 12.524 | -3.734 |
Y.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](Cc2ccc(O)cc2)NC1=O | 4 | 59 | 31 | 1,138 | 347 | -97.40551 | 27.952 | 298.15 | 0.375 | 10.792 | -3.218 |
W.S.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 33 | 1,366 | 528 | -100.16942 | 31.369 | 298.15 | 0.95 | 11.11 | -3.313 |
F.V.S.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 67 | 35 | 930 | 313 | -104.14673 | 25.027 | 298.15 | 0.455 | 10.821 | -3.226 |
F.L.S.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 70 | 36 | 1,752 | 637 | -107.3128 | 16.294 | 298.15 | 0.591 | 12.399 | -3.697 |
W.A.S.S | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 31 | 649 | 465 | -94.72869 | 22.362 | 298.15 | 1.12 | 8.914 | -2.658 |
Y.L.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 34 | 3,090 | 1,289 | -106.0026 | 0.894 | 298.15 | 0.81 | 13.464 | -4.014 |
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