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.E.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 36 | 2,681 | 1,043 | -112.23924 | 45.159 | 298.15 | 0.528 | 11.036 | -3.29 |
E.A.G.C | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 44 | 24 | 351 | 162 | -77.51578 | 38.179 | 298.15 | 1.005 | 7.465 | -2.226 |
F.S.S.E | O=C(O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 58 | 32 | 710 | 552 | -100.449 | 11.12 | 298.15 | 0.845 | 8.572 | -2.556 |
E.V.S.S | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 28 | 639 | 272 | -91.8969 | 40.321 | 298.15 | 0.63 | 8.283 | -2.469 |
W.Y.E.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 42 | 971 | 574 | -126.2698 | 56.178 | 298.15 | 0.903 | 7.727 | -2.304 |
Y.E.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 33 | 1,337 | 451 | -103.63757 | 23.12 | 298.15 | 0.657 | 10.351 | -3.086 |
E.V.V.A | CC(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 | 58 | 28 | 2,008 | 119 | -90.10893 | 71.622 | 298.15 | 0.582 | 11.215 | -3.344 |
W.E.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 35 | 1,105 | 511 | -106.4046 | 75.164 | 298.15 | 0.466 | 8.523 | -2.541 |
L.E.V.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 62 | 30 | 2,681 | 704 | -97.33574 | 29.688 | 298.15 | 0.673 | 11.141 | -3.322 |
Y.L.E.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](CCC(=O)O)NC1=O | 4 | 70 | 36 | 2,554 | 1,022 | -113.13785 | 16.158 | 298.15 | 0.594 | 11.836 | -3.529 |
W.E.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 36 | 550 | 371 | -111.36552 | 40.262 | 298.15 | 0.883 | 6.949 | -2.072 |
W.E.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 44 | 1,226 | 892 | -129.93367 | 19.292 | 298.15 | 1.245 | 9.622 | -2.869 |
E.V.E.A | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 58 | 30 | 1,327 | 351 | -97.23843 | 74.283 | 298.15 | 0.478 | 8.144 | -2.428 |
Y.E.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 66 | 34 | 2,169 | 919 | -105.90463 | 28.696 | 298.15 | 0.695 | 11.123 | -3.316 |
W.G.W.E | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 41 | 561 | 557 | -119.53189 | 23.088 | 298.15 | 1.518 | 8.001 | -2.386 |
Y.V.E.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 63 | 33 | 700 | 298 | -102.73766 | 50.74 | 298.15 | 0.424 | 9.316 | -2.778 |
E.V.A.A | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC1=O | 4 | 52 | 26 | 1,067 | 88 | -83.77439 | 73.675 | 298.15 | 0.547 | 10.003 | -2.982 |
W.E.F.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 41 | 1,488 | 740 | -121.29118 | 25.043 | 298.15 | 0.898 | 10.694 | -3.188 |
L.T.E.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 31 | 1,718 | 393 | -101.40757 | 19.835 | 298.15 | 0.5 | 11.832 | -3.528 |
Y.V.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 35 | 2,168 | 446 | -109.07355 | 45.654 | 298.15 | 0.415 | 11.266 | -3.359 |
L.E.A.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 55 | 27 | 2,501 | 349 | -86.93875 | 12.944 | 298.15 | 0.802 | 13.22 | -3.942 |
Y.E.V.T | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 35 | 1,593 | 526 | -109.97208 | 46.868 | 298.15 | 0.88 | 10.301 | -3.071 |
F.C.F.E | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 37 | 1,524 | 879 | -110.45688 | 6.253 | 298.15 | 1.094 | 11.355 | -3.386 |
Y.F.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 39 | 839 | 371 | -117.62606 | 73.057 | 298.15 | 0.401 | 9.084 | -2.709 |
F.L.L.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 74 | 36 | 5,138 | 2,158 | -111.32602 | 7.238 | 298.15 | 0.946 | 14.23 | -4.243 |
W.G.A.E | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 57 | 32 | 656 | 441 | -96.9004 | 11.726 | 298.15 | 0.981 | 9.729 | -2.901 |
E.V.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 59 | 29 | 1,498 | 304 | -93.35304 | 46.627 | 298.15 | 0.474 | 10.668 | -3.181 |
Y.L.E.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 66 | 34 | 3,372 | 1,438 | -105.90422 | 24.898 | 298.15 | 1.026 | 12.427 | -3.705 |
W.A.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 66 | 35 | 1,248 | 531 | -106.40446 | 56.009 | 298.15 | 0.655 | 9.575 | -2.855 |
W.E.A.C | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 61 | 34 | 1,288 | 959 | -103.31366 | 16.755 | 298.15 | 1.129 | 9.516 | -2.837 |
W.C.T.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 65 | 36 | 886 | 664 | -110.54669 | 11.467 | 298.15 | 1.045 | 9.987 | -2.978 |
F.E.A.E | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 62 | 34 | 1,095 | 666 | -105.78968 | 8.226 | 298.15 | 1.307 | 9.343 | -2.785 |
L.C.E.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 60 | 30 | 2,234 | 1,111 | -97.41703 | 10.391 | 298.15 | 0.609 | 10.904 | -3.251 |
Y.L.E.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 76 | 40 | 4,206 | 2,322 | -120.79146 | 7.726 | 298.15 | 1.05 | 12.969 | -3.867 |
W.V.E.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 66 | 35 | 1,349 | 595 | -106.40281 | 32.86 | 298.15 | 0.828 | 11.379 | -3.393 |
F.L.F.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 39 | 2,175 | 916 | -116.714 | 20.128 | 298.15 | 0.85 | 11.538 | -3.44 |
F.S.E.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 33 | 646 | 301 | -103.62334 | 34.034 | 298.15 | 0.739 | 8.177 | -2.438 |
E.V.T.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 30 | 2,073 | 254 | -97.3406 | 52.121 | 298.15 | 0.752 | 11.505 | -3.43 |
W.E.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 41 | 1,175 | 672 | -122.19104 | 25.77 | 298.15 | 0.946 | 9.425 | -2.81 |
H.E.V.G | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 56 | 30 | 203 | 80 | -93.92195 | 80.931 | 298.15 | 0.334 | 5.906 | -1.761 |
E.A.S.T | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 27 | 204 | 60 | -88.73391 | 96.053 | 298.15 | 0.116 | 4.832 | -1.441 |
L.E.V.C | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 62 | 30 | 2,251 | 778 | -96.5185 | 14.354 | 298.15 | 0.695 | 12.035 | -3.588 |
W.E.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 61 | 34 | 633 | 423 | -104.13505 | 26.56 | 298.15 | 0.728 | 7.255 | -2.163 |
W.V.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 37 | 1,348 | 491 | -112.73928 | 58.007 | 298.15 | 0.498 | 10.219 | -3.047 |
L.E.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](CCC(=O)O)NC1=O | 4 | 67 | 31 | 2,230 | 409 | -99.60918 | 47.933 | 298.15 | 0.323 | 11.707 | -3.491 |
E.T.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 62 | 32 | 154 | 25 | -104.47547 | 90.086 | 298.15 | 0.179 | 7.355 | -2.193 |
L.E.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](CCC(=O)O)NC1=O | 4 | 65 | 31 | 2,101 | 501 | -100.50826 | 41.423 | 298.15 | 0.411 | 11.451 | -3.414 |
L.E.A.T | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 59 | 29 | 2,065 | 394 | -94.17174 | 20.957 | 298.15 | 0.744 | 13.117 | -3.911 |
Y.V.E.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 67 | 35 | 1,348 | 443 | -109.97238 | 39.92 | 298.15 | 0.531 | 10.356 | -3.088 |
W.E.W.E | O=C(O)CC[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 | 80 | 46 | 546 | 539 | -136.16357 | 19.771 | 298.15 | 1.441 | 8.051 | -2.4 |
F.E.A.T | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 32 | 908 | 281 | -99.56012 | 50.826 | 298.15 | 0.748 | 9.59 | -2.859 |
F.E.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 35 | 2,362 | 779 | -108.16154 | 41.607 | 298.15 | 0.514 | 11.387 | -3.395 |
E.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](CCC(=O)O)NC1=O | 4 | 54 | 28 | 960 | 239 | -91.90489 | 65.974 | 298.15 | 0.611 | 9.012 | -2.687 |
W.E.F.C | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 40 | 1,405 | 1,164 | -118.20079 | 8.359 | 298.15 | 1.049 | 9.821 | -2.928 |
L.E.V.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 70 | 32 | 4,364 | 1,125 | -102.77466 | 16.048 | 298.15 | 0.676 | 12.848 | -3.831 |
Y.E.V.F | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 39 | 1,881 | 649 | -117.62591 | 23.913 | 298.15 | 0.646 | 11.234 | -3.349 |
Y.E.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 58 | 32 | 842 | 386 | -100.46953 | 34.532 | 298.15 | 0.582 | 7.618 | -2.271 |
W.A.E.F | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 70 | 39 | 1,250 | 754 | -114.95668 | 23.027 | 298.15 | 1.207 | 10.521 | -3.137 |
F.L.A.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC1=O | 4 | 65 | 33 | 2,252 | 781 | -101.82573 | 13.135 | 298.15 | 0.737 | 12.729 | -3.795 |
F.V.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 34 | 1,603 | 310 | -104.99646 | 56.401 | 298.15 | 0.435 | 10.791 | -3.217 |
E.A.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 53 | 27 | 906 | 210 | -87.8349 | 31.519 | 298.15 | 0.744 | 10.638 | -3.172 |
E.T.V.S | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 29 | 699 | 243 | -95.07047 | 47.041 | 298.15 | 0.438 | 9.107 | -2.715 |
L.T.E.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 29 | 1,721 | 365 | -94.17311 | 36.404 | 298.15 | 0.62 | 11.6 | -3.459 |
F.C.E.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 33 | 1,425 | 711 | -102.80428 | 30.575 | 298.15 | 1.243 | 9.272 | -2.764 |
E.A.C.S | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 48 | 26 | 942 | 566 | -84.74418 | 9.514 | 298.15 | 0.852 | 9.713 | -2.896 |
F.G.T.E | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 57 | 31 | 1,076 | 530 | -96.38857 | 10.442 | 298.15 | 0.757 | 10.586 | -3.156 |
Y.E.F.E | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 73 | 41 | 1,145 | 801 | -124.75502 | 45.481 | 298.15 | 1.132 | 8.113 | -2.419 |
W.L.E.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](CCC(=O)O)NC1=O | 4 | 73 | 38 | 2,177 | 1,314 | -116.80323 | 30.775 | 298.15 | 0.726 | 10.817 | -3.225 |
L.L.E.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 64 | 30 | 5,623 | 1,684 | -96.43876 | 17.827 | 298.15 | 0.881 | 14.409 | -4.296 |
W.L.E.F | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 79 | 42 | 3,254 | 1,872 | -124.45703 | 27.569 | 298.15 | 1.09 | 11.592 | -3.456 |
E.T.V.C | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC1=O | 4 | 57 | 29 | 1,627 | 507 | -94.25151 | 19.76 | 298.15 | 0.683 | 10.887 | -3.246 |
Y.E.S.Y | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 69 | 39 | 1,611 | 1,172 | -119.42993 | 4.335 | 298.15 | 0.964 | 11.649 | -3.473 |
Y.F.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 37 | 1,403 | 586 | -111.29086 | 20.638 | 298.15 | 0.879 | 10.652 | -3.176 |
W.F.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 70 | 39 | 1,216 | 664 | -114.95629 | 20.67 | 298.15 | 1.083 | 10.319 | -3.077 |
F.L.T.E | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 35 | 2,133 | 715 | -109.06022 | 18.258 | 298.15 | 0.718 | 12.178 | -3.631 |
F.T.T.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 64 | 34 | 1,633 | 677 | -106.79099 | 19.537 | 298.15 | 0.653 | 11.174 | -3.332 |
F.V.T.E | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 34 | 1,525 | 411 | -105.89411 | 40.427 | 298.15 | 0.565 | 11.115 | -3.314 |
Y.E.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 35 | 1,518 | 670 | -110.86911 | 22.085 | 298.15 | 0.789 | 10.578 | -3.154 |
F.A.G.E | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 53 | 29 | 447 | 175 | -89.15811 | 21.807 | 298.15 | 0.736 | 9.051 | -2.699 |
L.E.A.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 61 | 29 | 2,374 | 498 | -93.2733 | 38.599 | 298.15 | 0.54 | 12.454 | -3.713 |
F.T.V.E | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 66 | 34 | 1,460 | 506 | -105.89321 | 13.451 | 298.15 | 0.494 | 11.69 | -3.485 |
Y.A.E.V | CC(C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 33 | 1,298 | 349 | -102.73875 | 49.189 | 298.15 | 0.539 | 10.447 | -3.115 |
W.E.F.G | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 67 | 38 | 704 | 555 | -111.78871 | 24.717 | 298.15 | 1.293 | 8.485 | -2.53 |
W.G.Y.E | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 39 | 853 | 683 | -115.86667 | 26.956 | 298.15 | 1.404 | 8.687 | -2.59 |
W.E.F.E | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 43 | 2,062 | 1,828 | -128.4196 | 15.474 | 298.15 | 1.529 | 10.209 | -3.044 |
E.T.A.G | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 47 | 25 | 346 | 82 | -81.50561 | 67.754 | 298.15 | 0.649 | 7.315 | -2.181 |
E.T.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 51 | 27 | 551 | 121 | -88.73574 | 90.281 | 298.15 | 0.27 | 5.471 | -1.631 |
L.E.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](CCC(=O)O)NC1=O | 4 | 63 | 31 | 1,570 | 371 | -101.40723 | 46.583 | 298.15 | 0.347 | 8.821 | -2.63 |
F.S.V.E | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 63 | 33 | 1,260 | 532 | -102.72172 | 11.298 | 298.15 | 0.629 | 10.804 | -3.221 |
W.T.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 35 | 329 | 204 | -107.303 | 56.973 | 298.15 | 0.497 | 7.149 | -2.132 |
E.A.V.G | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 49 | 25 | 846 | 145 | -80.60536 | 52.913 | 298.15 | 0.741 | 9.797 | -2.921 |
E.V.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 55 | 27 | 1,504 | 251 | -86.93894 | 29.903 | 298.15 | 0.629 | 11.451 | -3.414 |
W.Y.E.A | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 40 | 1,410 | 878 | -119.03403 | 12.499 | 298.15 | 0.87 | 10.245 | -3.054 |
E.T.S.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 52 | 28 | 527 | 335 | -92.79623 | 27.795 | 298.15 | 0.72 | 7.138 | -2.128 |
E.A.V.S | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 27 | 804 | 215 | -87.83561 | 48.269 | 298.15 | 0.614 | 9.733 | -2.902 |
Y.V.E.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 73 | 39 | 2,070 | 807 | -117.62588 | 27.492 | 298.15 | 0.903 | 11.983 | -3.573 |
F.C.G.E | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 54 | 30 | 773 | 566 | -92.40188 | 7.489 | 298.15 | 0.999 | 9.874 | -2.944 |
W.V.E.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 76 | 41 | 1,639 | 768 | -121.29151 | 34.004 | 298.15 | 1.017 | 10.927 | -3.258 |
F.E.T.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 66 | 36 | 1,363 | 697 | -113.02391 | 30.984 | 298.15 | 0.953 | 9.08 | -2.707 |
E.A.T.C | C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 51 | 27 | 941 | 308 | -87.91712 | 47.857 | 298.15 | 0.902 | 8.854 | -2.64 |
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