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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
T.S.G.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 43 | 23 | 168 | 79 | -76.16419 | 78.781 | 298.15 | 0.48 | 4.264 | -1.271 |
Y.G.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 54 | 28 | 406 | 59 | -86.10759 | 41.827 | 298.15 | 0.248 | 9.661 | -2.88 |
T.G.S.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 43 | 23 | 261 | 136 | -75.34466 | 19.819 | 298.15 | 0.469 | 6.972 | -2.079 |
T.V.G.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 47 | 23 | 305 | 18 | -74.37683 | 84.127 | 298.15 | 0.225 | 9.324 | -2.78 |
W.V.G.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 61 | 32 | 1,683 | 756 | -97.00329 | 14.694 | 298.15 | 0.647 | 11.356 | -3.386 |
F.G.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 56 | 28 | 875 | 126 | -85.19625 | 19.649 | 298.15 | 0.532 | 11.703 | -3.489 |
F.G.V.C | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 28 | 714 | 170 | -85.27389 | 25.423 | 298.15 | 0.602 | 10.478 | -3.124 |
F.G.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 827 | 248 | -89.25724 | 26.923 | 298.15 | 0.697 | 10.45 | -3.116 |
Y.S.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 55 | 29 | 622 | 189 | -90.16852 | 51.704 | 298.15 | 0.561 | 8.911 | -2.657 |
V.G.A.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 40 | 20 | 74 | 3 | -63.97546 | 88.514 | 298.15 | 0.172 | 7.368 | -2.197 |
H.G.K.G | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 52 | 27 | 618 | 564 | -83.87366 | 33.948 | 298.15 | 1.181 | 7.484 | -2.231 |
Y.G.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 63 | 31 | 1,487 | 302 | -95.60792 | 25.964 | 298.15 | 0.469 | 11.9 | -3.548 |
V.V.G.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O | 4 | 49 | 23 | 579 | 18 | -73.47765 | 90.435 | 298.15 | 0.158 | 9.994 | -2.98 |
T.S.G.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 46 | 24 | 388 | 128 | -79.33243 | 43.2 | 298.15 | 0.672 | 8.285 | -2.47 |
Y.G.F.G | O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 55 | 31 | 116 | 59 | -91.49155 | 24.146 | 298.15 | 0.558 | 7.447 | -2.22 |
T.G.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 47 | 23 | 653 | 35 | -74.37458 | 65.362 | 298.15 | 0.354 | 9.763 | -2.911 |
W.V.G.F | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 67 | 36 | 1,073 | 486 | -104.65888 | 8.487 | 298.15 | 0.543 | 11.291 | -3.366 |
Y.A.G.F | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 58 | 32 | 428 | 166 | -94.65958 | 17.41 | 298.15 | 0.293 | 9.218 | -2.748 |
Y.L.G.A | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 57 | 29 | 1,290 | 341 | -89.27273 | 10.038 | 298.15 | 0.421 | 12.449 | -3.712 |
Y.G.S.Y | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N1 | 4 | 60 | 34 | 615 | 374 | -102.79911 | 16.543 | 298.15 | 0.915 | 8.823 | -2.631 |
V.A.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 49 | 23 | 507 | 14 | -73.47769 | 88.917 | 298.15 | 0.188 | 9.97 | -2.973 |
Y.G.T.F | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 34 | 944 | 343 | -101.89199 | 19.097 | 298.15 | 0.948 | 10.596 | -3.159 |
F.T.V.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 57 | 29 | 573 | 98 | -89.2637 | 53.366 | 298.15 | 0.337 | 10.106 | -3.013 |
W.G.S.Y | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)N1 | 4 | 63 | 36 | 702 | 560 | -106.46411 | 10.02 | 298.15 | 0.893 | 8.94 | -2.665 |
H.G.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 59 | 31 | 711 | 362 | -97.08321 | 35.715 | 298.15 | 0.467 | 7.972 | -2.377 |
V.A.C.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](C)NC1=O | 4 | 44 | 22 | 449 | 46 | -70.38677 | 31.604 | 298.15 | 0.415 | 9.99 | -2.979 |
H.C.L.H | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 34 | 1,234 | 705 | -103.34529 | 27.229 | 298.15 | 0.765 | 9.512 | -2.836 |
F.G.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 30 | 1,601 | 346 | -92.42765 | 18.692 | 298.15 | 0.752 | 12.08 | -3.602 |
F.G.V.T | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 57 | 29 | 594 | 110 | -89.26348 | 63.626 | 298.15 | 0.367 | 9.935 | -2.962 |
T.G.V.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 44 | 22 | 369 | 42 | -71.20683 | 63.17 | 298.15 | 0.462 | 8.688 | -2.59 |
W.C.G.F | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 62 | 35 | 844 | 669 | -101.56896 | 5.314 | 298.15 | 0.981 | 10.498 | -3.13 |
Y.V.G.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 55 | 29 | 1,307 | 532 | -89.35055 | 8.995 | 298.15 | 0.7 | 11.704 | -3.49 |
L.G.S.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 48 | 24 | 499 | 190 | -78.43133 | 26.065 | 298.15 | 0.577 | 8.969 | -2.674 |
T.S.C.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 43 | 23 | 394 | 229 | -75.34502 | 20.325 | 298.15 | 0.654 | 7.541 | -2.248 |
W.G.T.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 52 | 29 | 290 | 175 | -87.50192 | 24.874 | 298.15 | 0.845 | 7.78 | -2.319 |
F.S.V.G | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 54 | 28 | 413 | 107 | -86.09223 | 53.691 | 298.15 | 0.453 | 8.493 | -2.532 |
W.G.V.S | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 31 | 584 | 323 | -93.83471 | 42.033 | 298.15 | 0.886 | 9.055 | -2.7 |
Y.L.G.C | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)CNC1=O | 4 | 58 | 30 | 1,855 | 808 | -92.51624 | 3.681 | 298.15 | 0.722 | 13.11 | -3.909 |
Y.L.G.T | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 61 | 31 | 2,227 | 776 | -96.50405 | 9.436 | 298.15 | 0.595 | 12.424 | -3.704 |
F.T.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 51 | 27 | 431 | 86 | -82.92715 | 34.729 | 298.15 | 0.387 | 9.138 | -2.725 |
T.S.A.G | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 42 | 22 | 226 | 60 | -72.1017 | 62.064 | 298.15 | 0.381 | 6.591 | -1.965 |
T.G.V.C | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC1=O | 4 | 48 | 24 | 869 | 167 | -77.61773 | 26.849 | 298.15 | 0.489 | 10.392 | -3.098 |
F.H.G.E | O=C(O)CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 60 | 34 | 273 | 173 | -102.47185 | 24.571 | 298.15 | 0.836 | 6.968 | -2.078 |
F.T.G.V | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 57 | 29 | 846 | 139 | -89.26174 | 43.494 | 298.15 | 0.397 | 10.631 | -3.17 |
C.A.G.S | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 39 | 21 | 326 | 142 | -68.11235 | 21.88 | 298.15 | 0.588 | 7.171 | -2.138 |
F.G.T.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 48 | 26 | 170 | 51 | -79.75909 | 38.302 | 298.15 | 0.575 | 7.389 | -2.203 |
H.G.K.K | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 66 | 32 | 1,452 | 1,361 | -99.96064 | 5.59 | 298.15 | 1.074 | 9.33 | -2.782 |
W.V.G.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 57 | 30 | 930 | 293 | -89.7718 | 18.665 | 298.15 | 0.491 | 11.288 | -3.366 |
W.G.T.T | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 32 | 1,003 | 487 | -97.90271 | 24.563 | 298.15 | 1.016 | 10.558 | -3.148 |
T.T.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 45 | 23 | 271 | 33 | -75.27375 | 78.666 | 298.15 | 0.309 | 8.06 | -2.403 |
W.G.V.A | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O | 4 | 57 | 30 | 653 | 214 | -89.77245 | 36.135 | 298.15 | 0.583 | 9.926 | -2.959 |
T.A.C.G | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CS)NC1=O | 4 | 42 | 22 | 492 | 134 | -71.28378 | 27.712 | 298.15 | 0.596 | 8.913 | -2.658 |
W.G.S.W | O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N1 | 4 | 66 | 38 | 379 | 376 | -110.13091 | 29.399 | 298.15 | 1.369 | 7.02 | -2.093 |
Y.G.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 61 | 31 | 1,905 | 594 | -96.50486 | 15.578 | 298.15 | 0.685 | 12.302 | -3.668 |
Y.G.V.A | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 54 | 28 | 540 | 102 | -86.10708 | 47.941 | 298.15 | 0.328 | 10.143 | -3.024 |
F.T.S.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 52 | 28 | 303 | 104 | -86.98987 | 45.929 | 298.15 | 0.569 | 7.011 | -2.09 |
T.S.S.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 43 | 23 | 211 | 118 | -76.16314 | 64.176 | 298.15 | 0.574 | 4.989 | -1.487 |
W.H.G.K | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 37 | 983 | 966 | -109.67059 | 23.52 | 298.15 | 1.141 | 8.069 | -2.406 |
T.G.T.G | C[C@@H](O)[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 42 | 22 | 263 | 37 | -72.10444 | 64.352 | 298.15 | 0.542 | 7.057 | -2.104 |
F.L.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 65 | 31 | 2,501 | 562 | -94.69545 | 18.678 | 298.15 | 0.592 | 13.85 | -4.13 |
V.C.S.G | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC1=O | 4 | 45 | 23 | 552 | 147 | -74.44725 | 22.781 | 298.15 | 0.442 | 8.786 | -2.619 |
W.G.Y.G | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 59 | 34 | 234 | 177 | -99.23399 | 11.738 | 298.15 | 0.889 | 8.611 | -2.567 |
W.V.G.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 58 | 31 | 1,062 | 585 | -93.83285 | 15.8 | 298.15 | 0.614 | 9.853 | -2.938 |
Y.G.F.Y | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N1 | 4 | 69 | 39 | 836 | 405 | -113.62513 | 10.26 | 298.15 | 0.895 | 10.719 | -3.196 |
V.G.S.C | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC1=O | 4 | 45 | 23 | 801 | 217 | -74.44679 | 23.037 | 298.15 | 0.578 | 9.22 | -2.749 |
L.G.T.V | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O | 4 | 56 | 26 | 1,645 | 183 | -83.87462 | 32.309 | 298.15 | 0.459 | 12.384 | -3.692 |
Y.G.V.S | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 55 | 29 | 571 | 213 | -90.16935 | 34.093 | 298.15 | 0.517 | 8.966 | -2.673 |
F.G.V.F | CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 33 | 656 | 140 | -96.91772 | 41.526 | 298.15 | 0.621 | 10.373 | -3.093 |
V.G.A.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC1=O | 4 | 43 | 21 | 388 | 12 | -67.143 | 85.845 | 298.15 | 0.235 | 9.29 | -2.77 |
W.G.T.L | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 64 | 33 | 1,755 | 766 | -100.17127 | 33.87 | 298.15 | 1.045 | 11.03 | -3.289 |
W.T.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 55 | 30 | 779 | 351 | -90.66904 | 11.267 | 298.15 | 0.537 | 10.5 | -3.131 |
W.D.K.Y | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 43 | 1,760 | 984 | -128.79844 | 20.052 | 298.15 | 0.545 | 9.782 | -2.917 |
W.A.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 36 | 5,773 | 3,488 | -109.027 | 20.792 | 298.15 | 1.549 | 13.247 | -3.95 |
Y.L.G.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 68 | 33 | 4,430 | 2,948 | -102.19427 | 14.443 | 298.15 | 1.231 | 12.545 | -3.74 |
Y.C.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 35 | 6,393 | 4,842 | -108.60639 | 21.247 | 298.15 | 1.274 | 11.918 | -3.553 |
H.D.C.K | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 62 | 33 | 198 | 133 | -103.76806 | 85.605 | 298.15 | 0.328 | 4.162 | -1.241 |
K.L.T.G | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 61 | 28 | 4,766 | 2,299 | -90.46208 | 23.376 | 298.15 | 0.877 | 11.333 | -3.379 |
Y.A.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 34 | 6,456 | 3,979 | -105.36021 | 5.481 | 298.15 | 1.098 | 15.186 | -4.528 |
K.L.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 72 | 33 | 2,671 | 945 | -106.20015 | 30.772 | 298.15 | 0.448 | 12.574 | -3.749 |
Y.L.A.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O | 4 | 71 | 34 | 4,886 | 2,905 | -105.36249 | 13.219 | 298.15 | 1.09 | 12.609 | -3.759 |
Y.A.D.D | 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 | 57 | 33 | 421 | 204 | -103.53202 | 42.366 | 298.15 | 0.528 | 6.229 | -1.857 |
Y.G.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 60 | 31 | 1,657 | 1,411 | -95.93824 | 6.415 | 298.15 | 1.593 | 10.796 | -3.219 |
L.V.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](C(C)C)NC1=O | 4 | 61 | 31 | 2,163 | 798 | -100.39669 | 14.081 | 298.15 | 0.481 | 12.732 | -3.796 |
Y.E.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 38 | 1,181 | 548 | -118.83288 | 14.106 | 298.15 | 0.523 | 11.148 | -3.324 |
K.L.T.C | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 65 | 30 | 4,297 | 2,643 | -96.87265 | 5.235 | 298.15 | 1.029 | 14.243 | -4.247 |
D.D.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 47 | 27 | 586 | 350 | -88.62456 | 12.55 | 298.15 | 0.762 | 8.859 | -2.641 |
W.K.Y.C | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 41 | 1,844 | 1,638 | -121.73706 | 10.777 | 298.15 | 1.4 | 10.496 | -3.129 |
Y.F.G.K | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 36 | 530 | 379 | -107.58173 | 14.775 | 298.15 | 0.551 | 8.36 | -2.492 |
F.E.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 76 | 37 | 1,999 | 765 | -114.7595 | 36.026 | 298.15 | 0.517 | 11.722 | -3.495 |
W.D.D.G | O=C(O)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 57 | 34 | 561 | 560 | -104.02424 | 6.346 | 298.15 | 1.314 | 9.884 | -2.947 |
Y.D.D.V | CC(C)[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 | 63 | 35 | 573 | 281 | -109.86492 | 57.664 | 298.15 | 0.684 | 7.75 | -2.311 |
L.D.D.C | CC(C)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 | 56 | 30 | 1,551 | 968 | -97.30763 | 16.17 | 298.15 | 0.87 | 10.903 | -3.251 |
W.V.K.Y | CC(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 | 82 | 42 | 5,770 | 3,739 | -124.8256 | 12.63 | 298.15 | 1.298 | 13.698 | -4.084 |
Y.V.D.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 71 | 36 | 375 | 203 | -112.49331 | 34.698 | 298.15 | 0.561 | 9.712 | -2.896 |
Y.Y.V.K | CC(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 | 79 | 40 | 4,287 | 2,793 | -121.16083 | 12.227 | 298.15 | 1.288 | 12.585 | -3.752 |
Y.D.G.K | [NH3+]CCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 62 | 33 | 1,081 | 535 | -102.99853 | 26.871 | 298.15 | 0.681 | 9.025 | -2.691 |
K.L.T.V | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 70 | 31 | 5,629 | 2,458 | -99.96402 | 8.303 | 298.15 | 0.983 | 13.979 | -4.168 |
D.D.G.G | O=C(O)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O | 4 | 40 | 24 | 241 | 240 | -78.22304 | 6.704 | 298.15 | 0.71 | 7.749 | -2.31 |
W.K.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 83 | 39 | 6,046 | 3,905 | -118.52769 | 52.508 | 298.15 | 0.902 | 11.354 | -3.385 |
W.S.K.Y | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 77 | 41 | 4,623 | 4,229 | -122.5526 | 0.917 | 298.15 | 1.362 | 13.889 | -4.141 |
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