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.L.A.V | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC1=O | 4 | 66 | 29 | 6,469 | 2,145 | -92.73014 | 3.497 | 298.15 | 0.78 | 15.501 | -4.622 |
Y.D.T.K | C[C@@H](O)[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 | 69 | 36 | 2,056 | 1,007 | -113.40112 | 50.925 | 298.15 | 0.814 | 9.919 | -2.957 |
Y.G.D.D | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 54 | 32 | 484 | 357 | -100.36052 | 5.335 | 298.15 | 0.804 | 8.52 | -2.54 |
E.V.D.E | CC(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 | 61 | 33 | 297 | 103 | -107.53721 | 20.888 | 298.15 | 0.481 | 9.091 | -2.71 |
D.D.D.A | 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 | 49 | 29 | 200 | 89 | -94.86333 | 76.614 | 298.15 | 0.525 | 4.469 | -1.332 |
Y.C.A.K | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 63 | 32 | 3,245 | 2,262 | -99.10569 | 10.298 | 298.15 | 1.433 | 12.517 | -3.732 |
W.D.E.D | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 66 | 39 | 183 | 183 | -120.66259 | 27.641 | 298.15 | 0.857 | 5.427 | -1.618 |
W.G.D.D | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 57 | 34 | 489 | 489 | -104.02587 | 15.514 | 298.15 | 1.31 | 8.092 | -2.413 |
Y.L.L.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 80 | 37 | 7,321 | 4,833 | -114.8625 | 17.843 | 298.15 | 1.237 | 13.18 | -3.93 |
Y.A.D.K | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 65 | 34 | 1,974 | 874 | -106.16603 | 15.937 | 298.15 | 0.452 | 10.905 | -3.251 |
Y.L.S.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 72 | 35 | 1,402 | 726 | -109.42708 | 24.054 | 298.15 | 0.407 | 10.738 | -3.202 |
L.D.E.D | CC(C)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 | 61 | 33 | 1,128 | 654 | -107.52976 | 22.522 | 298.15 | 0.653 | 9.516 | -2.837 |
W.K.Y.S | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 41 | 1,287 | 1,147 | -122.5546 | 15.168 | 298.15 | 1.469 | 10.047 | -2.995 |
Y.D.L.K | CC(C)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 | 74 | 37 | 2,511 | 1,371 | -115.6648 | 47.223 | 298.15 | 0.502 | 11.612 | -3.462 |
E.A.D.D | C[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 | 52 | 30 | 860 | 491 | -98.02843 | 21.568 | 298.15 | 0.692 | 7.55 | -2.251 |
Y.Y.D.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 76 | 41 | 1,771 | 771 | -125.1337 | 42.711 | 298.15 | 0.621 | 9.139 | -2.725 |
Y.Y.F.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 83 | 44 | 3,305 | 2,517 | -129.71431 | 6.208 | 298.15 | 1.367 | 12.284 | -3.663 |
D.S.S.D | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 48 | 28 | 389 | 386 | -92.68871 | 33.65 | 298.15 | 1.091 | 5.822 | -1.736 |
F.K.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O | 4 | 70 | 33 | 4,527 | 2,230 | -101.28246 | 6.48 | 298.15 | 0.885 | 14.797 | -4.412 |
Y.T.G.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 63 | 32 | 2,802 | 1,717 | -99.92602 | 12.693 | 298.15 | 0.993 | 10.62 | -3.166 |
F.G.D.D | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 53 | 31 | 422 | 282 | -96.28325 | 29.725 | 298.15 | 0.948 | 6.963 | -2.076 |
Y.C.D.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 35 | 2,264 | 1,602 | -109.41021 | 5.165 | 298.15 | 0.796 | 11.309 | -3.372 |
D.D.D.G | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 46 | 28 | 452 | 449 | -91.68866 | 9.382 | 298.15 | 0.909 | 7.748 | -2.31 |
Y.C.G.K | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 31 | 2,039 | 1,727 | -95.93888 | 7.564 | 298.15 | 0.987 | 9.814 | -2.926 |
W.K.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 42 | 2,242 | 1,487 | -124.82723 | 25.715 | 298.15 | 0.964 | 11.168 | -3.33 |
W.V.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 38 | 6,201 | 3,866 | -115.36186 | 17.321 | 298.15 | 1.453 | 13.114 | -3.91 |
K.L.A.D | CC(C)C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](C)NC1=O | 4 | 63 | 30 | 2,082 | 518 | -96.70207 | 25.024 | 298.15 | 0.469 | 11.653 | -3.474 |
Y.K.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 72 | 35 | 4,319 | 2,970 | -109.42223 | 6.923 | 298.15 | 1.035 | 14.399 | -4.293 |
E.G.T.D | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 50 | 28 | 420 | 209 | -91.79874 | 42.423 | 298.15 | 0.602 | 5.902 | -1.76 |
Y.K.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 82 | 41 | 10,377 | 7,502 | -124.32528 | 0.635 | 298.15 | 1.285 | 15.737 | -4.692 |
Y.T.C.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 67 | 34 | 1,545 | 1,196 | -106.33968 | 31.367 | 298.15 | 1.01 | 9.816 | -2.927 |
Y.E.D.D | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 63 | 37 | 789 | 655 | -116.99395 | 13.341 | 298.15 | 0.78 | 7.991 | -2.383 |
Y.C.E.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 36 | 1,822 | 1,307 | -112.57981 | 5.944 | 298.15 | 0.814 | 11.535 | -3.439 |
K.L.G.S | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 58 | 27 | 3,502 | 2,212 | -87.28868 | 5.433 | 298.15 | 0.967 | 13.159 | -3.923 |
E.D.D.A | C[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 | 52 | 30 | 520 | 280 | -98.0296 | 32.348 | 298.15 | 0.676 | 6.691 | -1.995 |
Y.S.V.K | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 69 | 34 | 2,457 | 1,499 | -106.25943 | 36.179 | 298.15 | 1.031 | 10.714 | -3.194 |
Y.C.L.K | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 72 | 35 | 6,812 | 5,144 | -108.60577 | 11.764 | 298.15 | 1.324 | 13.45 | -4.01 |
H.D.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 55 | 31 | 499 | 303 | -98.87714 | 39.273 | 298.15 | 0.92 | 7.122 | -2.123 |
K.L.A.C | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 61 | 28 | 6,826 | 4,150 | -89.64 | 1.788 | 298.15 | 1.491 | 15.177 | -4.525 |
Y.L.Y.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 82 | 41 | 4,733 | 3,222 | -124.32736 | 19.638 | 298.15 | 1.093 | 12.367 | -3.687 |
D.D.C.G | O=C(O)C[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 44 | 26 | 360 | 359 | -84.64011 | 21.551 | 298.15 | 1.199 | 7.068 | -2.107 |
Y.Y.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 74 | 39 | 2,902 | 2,519 | -118.07038 | 6.687 | 298.15 | 1.308 | 12.513 | -3.731 |
F.D.D.C | O=C(O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 33 | 898 | 728 | -102.69463 | 9.676 | 298.15 | 0.902 | 9.042 | -2.696 |
Y.F.A.K | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 72 | 37 | 3,603 | 1,848 | -110.74936 | 9.864 | 298.15 | 1.313 | 12.563 | -3.746 |
F.S.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 34 | 3,872 | 2,832 | -105.34528 | 5.862 | 298.15 | 1 | 13.351 | -3.981 |
F.C.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 34 | 7,316 | 5,054 | -104.52686 | 4.557 | 298.15 | 1.312 | 15.462 | -4.61 |
Y.A.A.K | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 62 | 31 | 2,755 | 1,343 | -95.86226 | 28.771 | 298.15 | 1.096 | 11.525 | -3.436 |
W.K.L.E | CC(C)C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 80 | 40 | 3,312 | 1,863 | -122.50053 | 24.922 | 298.15 | 0.782 | 11.925 | -3.555 |
Y.A.C.K | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 32 | 1,338 | 841 | -99.1101 | 15.249 | 298.15 | 0.701 | 8.84 | -2.636 |
Y.T.V.K | CC(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 | 72 | 35 | 2,699 | 1,381 | -109.43096 | 37.2 | 298.15 | 1.03 | 11.46 | -3.417 |
F.G.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 32 | 2,845 | 1,654 | -98.11793 | 18.295 | 298.15 | 0.727 | 10.744 | -3.203 |
K.L.C.A | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 28 | 4,626 | 2,895 | -89.63916 | 2.736 | 298.15 | 1.125 | 14.782 | -4.407 |
Y.K.Y.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 84 | 42 | 2,660 | 2,104 | -127.74868 | 18.818 | 298.15 | 1.206 | 10.557 | -3.147 |
K.L.C.G | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 58 | 27 | 3,234 | 2,181 | -86.47426 | 9.75 | 298.15 | 0.834 | 10.612 | -3.164 |
Y.Y.E.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 42 | 1,516 | 762 | -128.30185 | 9.113 | 298.15 | 0.95 | 11.808 | -3.52 |
Y.S.D.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 35 | 1,551 | 1,024 | -110.22772 | 33.112 | 298.15 | 0.687 | 9.262 | -2.761 |
F.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](Cc2ccccc2)NC1=O | 4 | 62 | 36 | 885 | 701 | -112.91544 | 12.66 | 298.15 | 0.772 | 8.07 | -2.406 |
H.D.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 57 | 31 | 839 | 453 | -97.1607 | 24.697 | 298.15 | 0.427 | 8.341 | -2.487 |
Y.V.C.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 69 | 34 | 4,112 | 2,790 | -105.44086 | 14.609 | 298.15 | 1.327 | 12.4 | -3.697 |
Y.C.S.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 33 | 1,713 | 1,522 | -103.16549 | 1.198 | 298.15 | 1.173 | 12.723 | -3.793 |
W.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](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 39 | 2,376 | 1,425 | -119.33312 | 34.363 | 298.15 | 0.843 | 11.087 | -3.306 |
Y.S.A.K | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 63 | 32 | 2,065 | 1,245 | -99.92469 | 20.725 | 298.15 | 1.396 | 11.002 | -3.28 |
E.G.D.D | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O | 4 | 49 | 29 | 436 | 434 | -94.86069 | 17.961 | 298.15 | 0.834 | 6.207 | -1.851 |
D.D.C.D | O=C(O)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 | 50 | 30 | 747 | 723 | -98.10337 | 57.487 | 298.15 | 1.418 | 5.853 | -1.745 |
K.L.E.A | CC(C)C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 66 | 31 | 2,320 | 352 | -99.87122 | 54.202 | 298.15 | 0.408 | 11.213 | -3.343 |
E.G.S.D | O=C(O)CC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 47 | 27 | 294 | 292 | -88.62792 | 27.987 | 298.15 | 0.756 | 5.065 | -1.51 |
Y.V.D.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 63 | 35 | 842 | 413 | -109.86399 | 40.033 | 298.15 | 0.624 | 8.274 | -2.467 |
W.L.K.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 85 | 43 | 3,785 | 2,710 | -127.99193 | 25.748 | 298.15 | 1.232 | 12.45 | -3.712 |
Y.G.G.A | C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 45 | 25 | 192 | 72 | -76.6014 | 21.165 | 298.15 | 0.291 | 7.605 | -2.267 |
H.E.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 34 | 598 | 200 | -107.4882 | 32.59 | 298.15 | 0.32 | 9.847 | -2.936 |
Y.Y.Y.E | O=C(O)CC[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 | 79 | 45 | 1,290 | 852 | -134.33335 | 7.943 | 298.15 | 1.111 | 11.509 | -3.431 |
W.G.C.S | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N1 | 4 | 53 | 30 | 493 | 479 | -90.74373 | 9.738 | 298.15 | 1.18 | 8.583 | -2.559 |
W.E.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 43 | 2,780 | 1,981 | -128.53375 | 11.184 | 298.15 | 0.892 | 11.907 | -3.55 |
Y.Y.A.E | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 68 | 38 | 1,568 | 857 | -115.3685 | 4.187 | 298.15 | 0.871 | 11.407 | -3.401 |
S.A.G.G | C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC1=O | 4 | 35 | 19 | 62 | 24 | -61.70006 | 86.433 | 298.15 | 0.228 | 3.237 | -0.965 |
F.L.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 36 | 5,810 | 2,054 | -111.32704 | 25.559 | 298.15 | 1.041 | 13.619 | -4.061 |
F.S.G.C | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)N1 | 4 | 49 | 27 | 367 | 254 | -83.00034 | 15.874 | 298.15 | 0.715 | 7.429 | -2.215 |
Y.S.V.E | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 64 | 34 | 1,629 | 674 | -106.79939 | 10.595 | 298.15 | 0.699 | 11.74 | -3.5 |
Y.T.S.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 34 | 1,378 | 802 | -107.69697 | 7.642 | 298.15 | 0.754 | 11.196 | -3.338 |
F.C.G.G | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN1 | 4 | 45 | 25 | 201 | 140 | -75.76798 | 11.188 | 298.15 | 0.448 | 7.23 | -2.156 |
W.G.C.C | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N1 | 4 | 53 | 30 | 658 | 626 | -89.92626 | 6.948 | 298.15 | 1.296 | 9.642 | -2.875 |
V.S.G.G | CC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 41 | 21 | 161 | 37 | -68.03361 | 78.523 | 298.15 | 0.349 | 6.014 | -1.793 |
W.Y.A.E | C[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 | 71 | 40 | 759 | 507 | -119.03479 | 23.865 | 298.15 | 1.215 | 9.102 | -2.714 |
L.V.A.E | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 61 | 29 | 2,162 | 434 | -93.27364 | 44.226 | 298.15 | 0.543 | 11.704 | -3.489 |
W.C.G.C | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)N1 | 4 | 53 | 30 | 945 | 915 | -89.9256 | 3.152 | 298.15 | 1.179 | 10.821 | -3.226 |
Y.Y.T.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 72 | 40 | 1,078 | 619 | -122.60208 | 15.877 | 298.15 | 0.879 | 10.466 | -3.121 |
W.E.Y.C | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 41 | 1,690 | 1,496 | -122.27699 | 3.651 | 298.15 | 1.079 | 11.571 | -3.45 |
Y.V.F.E | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 39 | 1,721 | 590 | -117.62552 | 24.901 | 298.15 | 0.761 | 11.683 | -3.483 |
W.Y.E.Y | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 82 | 47 | 1,340 | 1,032 | -137.99901 | 10.945 | 298.15 | 1.195 | 10.581 | -3.155 |
W.T.G.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)CNC1=O | 4 | 52 | 29 | 357 | 235 | -87.50001 | 16.096 | 298.15 | 0.631 | 7.926 | -2.363 |
H.C.S.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CS)C(=O)N[C@H]1CO | 4 | 56 | 32 | 102 | 102 | -97.90885 | 24.158 | 298.15 | 0.553 | 4.676 | -1.394 |
W.F.E.Y | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 81 | 46 | 2,176 | 1,545 | -133.92098 | 5.035 | 298.15 | 1.283 | 12.419 | -3.703 |
Y.G.F.E | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 64 | 36 | 833 | 443 | -108.12305 | 15.567 | 298.15 | 1.041 | 9.938 | -2.963 |
W.G.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 35 | 1,843 | 1,159 | -106.4027 | 44.288 | 298.15 | 1.151 | 9.841 | -2.934 |
Y.S.G.G | O=C1CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN1 | 4 | 46 | 26 | 157 | 110 | -80.66327 | 41.099 | 298.15 | 0.611 | 5.185 | -1.546 |
F.G.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 53 | 27 | 540 | 159 | -82.02505 | 23.955 | 298.15 | 0.571 | 9.996 | -2.98 |
L.S.L.E | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 65 | 31 | 3,705 | 1,764 | -100.50091 | 31.825 | 298.15 | 0.774 | 11.931 | -3.557 |
Y.F.L.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 76 | 40 | 3,686 | 1,765 | -120.79095 | 7.665 | 298.15 | 1.263 | 13.667 | -4.075 |
W.L.V.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC1=O | 4 | 75 | 38 | 2,459 | 906 | -115.9048 | 58.453 | 298.15 | 0.603 | 10.312 | -3.074 |
W.E.W.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 42 | 985 | 775 | -122.69949 | 27.969 | 298.15 | 1.263 | 8.946 | -2.667 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.