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.S.H.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 37 | 820 | 702 | -113.23651 | 35.374 | 298.15 | 1.039 | 7.728 | -2.304 |
F.V.K.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 68 | 33 | 2,127 | 1,267 | -102.17971 | 39.3 | 298.15 | 0.927 | 10.703 | -3.191 |
Y.L.H.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 78 | 39 | 4,352 | 3,406 | -118.67356 | 22.647 | 298.15 | 0.948 | 11.506 | -3.43 |
K.S.L.G | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 58 | 27 | 1,875 | 1,122 | -87.29339 | 33.667 | 298.15 | 0.711 | 8.905 | -2.655 |
W.G.K.S | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 33 | 939 | 907 | -100.42302 | 11.091 | 298.15 | 0.871 | 7.289 | -2.173 |
F.K.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 34 | 1,781 | 1,009 | -106.24866 | 35.361 | 298.15 | 0.97 | 11.055 | -3.296 |
W.E.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 37 | 498 | 345 | -112.99732 | 13.66 | 298.15 | 0.796 | 8.807 | -2.626 |
K.S.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 53 | 26 | 600 | 343 | -85.02108 | 29.425 | 298.15 | 0.737 | 8.46 | -2.522 |
Y.K.S.F | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O | 4 | 73 | 38 | 2,351 | 1,788 | -114.8106 | 9.73 | 298.15 | 1.641 | 12.875 | -3.839 |
K.A.S.E | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 29 | 183 | 102 | -94.42921 | 41.728 | 298.15 | 0.546 | 5.748 | -1.714 |
Y.K.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 35 | 4,156 | 1,809 | -109.42957 | 15.917 | 298.15 | 1.417 | 13.774 | -4.107 |
K.T.V.L | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 70 | 31 | 6,078 | 2,827 | -99.96406 | 9.43 | 298.15 | 1.001 | 14.513 | -4.327 |
K.A.G.A | C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 48 | 23 | 1,463 | 437 | -73.72771 | 6.359 | 298.15 | 0.732 | 12.292 | -3.665 |
K.S.V.E | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 64 | 31 | 674 | 154 | -100.77032 | 36.816 | 298.15 | 0.292 | 9.722 | -2.898 |
K.S.D.G | [NH3+]CCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC1=O | 4 | 52 | 27 | 284 | 146 | -88.09591 | 51.124 | 298.15 | 0.527 | 6.66 | -1.986 |
K.A.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 58 | 27 | 2,582 | 954 | -87.29224 | 9.705 | 298.15 | 0.698 | 12.821 | -3.823 |
Y.E.K.S | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 69 | 36 | 599 | 282 | -113.40182 | 24.113 | 298.15 | 0.462 | 8.738 | -2.605 |
K.S.E.C | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CO)NC1=O | 4 | 59 | 30 | 477 | 293 | -97.68084 | 36.717 | 298.15 | 0.635 | 7.679 | -2.289 |
F.E.K.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 71 | 36 | 637 | 166 | -112.49563 | 25.151 | 298.15 | 0.344 | 9.945 | -2.965 |
K.T.A.E | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 61 | 30 | 288 | 52 | -97.60763 | 66.714 | 298.15 | 0.089 | 8.753 | -2.61 |
K.T.D.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 64 | 31 | 1,311 | 313 | -100.76919 | 29.503 | 298.15 | 0.416 | 11.424 | -3.406 |
W.K.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 73 | 37 | 894 | 607 | -113.99266 | 26.834 | 298.15 | 0.646 | 9.141 | -2.725 |
F.K.S.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC1=O | 4 | 59 | 30 | 1,499 | 1,196 | -92.67785 | 18.627 | 298.15 | 1.608 | 10.104 | -3.012 |
K.S.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 61 | 28 | 2,230 | 1,134 | -90.45831 | 46.189 | 298.15 | 0.779 | 10.763 | -3.209 |
W.Y.H.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 45 | 1,989 | 1,857 | -131.80306 | 15.093 | 298.15 | 1.131 | 9.73 | -2.901 |
W.K.T.W | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 83 | 44 | 2,040 | 1,668 | -129.39143 | 45.886 | 298.15 | 1.19 | 9.09 | -2.71 |
W.A.K.T | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 69 | 35 | 2,840 | 2,030 | -106.75876 | 11.862 | 298.15 | 1.075 | 12.928 | -3.855 |
K.A.D.S | C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 55 | 28 | 915 | 381 | -91.26221 | 30.176 | 298.15 | 0.551 | 9.971 | -2.973 |
F.D.K.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 68 | 35 | 1,089 | 298 | -109.32526 | 37.278 | 298.15 | 0.514 | 9.912 | -2.955 |
Y.A.H.K | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 69 | 36 | 1,372 | 981 | -109.17337 | 29.627 | 298.15 | 0.916 | 9.039 | -2.695 |
K.T.D.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 61 | 32 | 244 | 102 | -104.73251 | 72.81 | 298.15 | 0.409 | 7.508 | -2.238 |
K.T.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 64 | 29 | 4,785 | 2,139 | -93.62925 | 9.793 | 298.15 | 0.981 | 14.127 | -4.212 |
F.K.T.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 68 | 35 | 1,528 | 491 | -109.32327 | 27.343 | 298.15 | 0.582 | 10.918 | -3.255 |
K.S.E.S | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CO)NC1=O | 4 | 59 | 30 | 412 | 263 | -98.49815 | 26.933 | 298.15 | 0.668 | 7.029 | -2.096 |
K.A.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 52 | 25 | 1,472 | 980 | -80.13915 | 10.881 | 298.15 | 1.001 | 12.124 | -3.615 |
K.T.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 62 | 29 | 3,562 | 1,869 | -93.70712 | 9.574 | 298.15 | 1.004 | 13.656 | -4.071 |
W.K.A.C | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 66 | 34 | 2,158 | 1,778 | -102.77129 | 17.689 | 298.15 | 1.413 | 10.357 | -3.088 |
Y.K.T.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 72 | 37 | 1,230 | 572 | -116.5713 | 32.832 | 298.15 | 0.585 | 10.024 | -2.989 |
K.T.G.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC1=O | 4 | 49 | 24 | 630 | 312 | -77.79364 | 49.938 | 298.15 | 0.717 | 5.964 | -1.778 |
K.S.C.S | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 54 | 27 | 1,270 | 1,140 | -88.26368 | 13.753 | 298.15 | 1.084 | 8.949 | -2.668 |
Y.V.K.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 68 | 33 | 4,265 | 1,911 | -102.19579 | 14.496 | 298.15 | 1.686 | 13.852 | -4.13 |
F.C.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 62 | 31 | 3,035 | 1,825 | -95.02678 | 3.589 | 298.15 | 1.24 | 13.963 | -4.163 |
K.A.T.S | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 56 | 27 | 1,944 | 944 | -88.19044 | 9.108 | 298.15 | 1.087 | 11.961 | -3.566 |
W.K.A.K | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 76 | 37 | 4,707 | 3,969 | -112.44633 | 7.717 | 298.15 | 0.945 | 12.118 | -3.613 |
F.K.A.D | C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 64 | 33 | 1,183 | 478 | -102.08749 | 26.268 | 298.15 | 0.585 | 10.754 | -3.206 |
W.K.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 69 | 35 | 2,041 | 1,178 | -106.76164 | 55.666 | 298.15 | 1.103 | 9.432 | -2.812 |
W.T.K.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 70 | 36 | 2,438 | 1,990 | -110.82229 | 11.735 | 298.15 | 1.283 | 12.118 | -3.613 |
K.T.D.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 64 | 33 | 589 | 248 | -107.90168 | 80.969 | 298.15 | 0.286 | 7.12 | -2.123 |
K.A.V.D | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 60 | 29 | 1,436 | 219 | -93.53655 | 68.585 | 298.15 | 0.334 | 10.033 | -2.991 |
K.T.L.E | CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 70 | 33 | 1,080 | 241 | -107.10141 | 20.306 | 298.15 | 0.466 | 11.274 | -3.361 |
K.T.S.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC1=O | 4 | 59 | 30 | 439 | 111 | -98.50115 | 81.286 | 298.15 | 0.268 | 7.052 | -2.103 |
W.A.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 33 | 1,700 | 1,118 | -99.52602 | 26.829 | 298.15 | 1.373 | 11.791 | -3.516 |
W.K.A.T | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 69 | 35 | 1,056 | 656 | -106.75896 | 14.817 | 298.15 | 0.485 | 9.783 | -2.917 |
K.S.D.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 59 | 30 | 308 | 83 | -98.50203 | 88.994 | 298.15 | 0.199 | 6.64 | -1.98 |
K.T.E.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 65 | 32 | 533 | 148 | -104.84161 | 56.138 | 298.15 | 0.513 | 8.607 | -2.566 |
K.T.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 29 | 2,575 | 1,572 | -94.60611 | 32.326 | 298.15 | 1.154 | 10.474 | -3.123 |
K.S.E.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 32 | 268 | 161 | -104.73196 | 62.302 | 298.15 | 0.674 | 6.758 | -2.015 |
K.T.T.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 31 | 227 | 56 | -101.67228 | 94.484 | 298.15 | 0.1 | 8.096 | -2.414 |
Y.K.S.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC1=O | 4 | 66 | 35 | 675 | 296 | -110.23248 | 17.267 | 298.15 | 0.602 | 9.638 | -2.874 |
K.T.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 70 | 33 | 1,116 | 265 | -107.10679 | 60.684 | 298.15 | 0.3 | 10.934 | -3.26 |
F.D.K.A | C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 64 | 33 | 1,411 | 489 | -102.08897 | 33.453 | 298.15 | 0.571 | 10.479 | -3.124 |
Y.H.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 39 | 1,108 | 567 | -118.67823 | 12.557 | 298.15 | 0.512 | 10.201 | -3.042 |
W.F.H.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 82 | 44 | 2,008 | 1,834 | -127.72679 | 17.826 | 298.15 | 0.932 | 8.73 | -2.603 |
K.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](CCCC[NH3+])NC1=O | 4 | 67 | 32 | 647 | 136 | -103.94101 | 88.606 | 298.15 | 0.172 | 9.864 | -2.941 |
K.S.E.G | [NH3+]CCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CO)NC1=O | 4 | 55 | 28 | 202 | 114 | -91.26452 | 56.58 | 298.15 | 0.477 | 6.289 | -1.875 |
Y.K.S.Y | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 74 | 39 | 858 | 552 | -118.89152 | 13.561 | 298.15 | 0.75 | 9.675 | -2.885 |
K.T.G.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O | 4 | 55 | 28 | 107 | 18 | -91.27266 | 95.409 | 298.15 | 0.097 | 6.162 | -1.837 |
K.S.T.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 29 | 761 | 312 | -95.42799 | 33.89 | 298.15 | 0.763 | 8.837 | -2.635 |
F.A.K.T | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 65 | 32 | 2,949 | 1,400 | -99.01658 | 6.945 | 298.15 | 1.101 | 13.563 | -4.044 |
W.A.H.K | C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 72 | 38 | 1,394 | 1,052 | -112.83927 | 24.99 | 298.15 | 0.802 | 8.197 | -2.444 |
K.S.V.T | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 62 | 29 | 745 | 278 | -94.52907 | 39.952 | 298.15 | 0.396 | 9.699 | -2.892 |
K.A.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 57 | 26 | 3,515 | 1,437 | -83.22763 | 4.138 | 298.15 | 0.871 | 14.185 | -4.229 |
F.K.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 62 | 31 | 2,516 | 1,634 | -95.8469 | 10.959 | 298.15 | 1.277 | 12.536 | -3.738 |
Y.E.K.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 37 | 682 | 337 | -116.5657 | 14.629 | 298.15 | 0.699 | 9.72 | -2.898 |
K.S.A.V | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 58 | 27 | 2,373 | 1,082 | -87.29276 | 44.394 | 298.15 | 0.966 | 10.7 | -3.19 |
K.T.G.L | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O | 4 | 61 | 28 | 3,237 | 1,952 | -90.46009 | 24.995 | 298.15 | 0.96 | 12.588 | -3.753 |
K.A.L.A | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O | 4 | 60 | 27 | 4,623 | 1,424 | -86.39546 | 6.145 | 298.15 | 0.83 | 14.462 | -4.312 |
K.T.V.G | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 58 | 27 | 2,323 | 801 | -87.29845 | 42.619 | 298.15 | 0.89 | 9.764 | -2.911 |
K.A.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC1=O | 4 | 60 | 27 | 5,448 | 2,266 | -86.39542 | 5.295 | 298.15 | 0.872 | 15.307 | -4.564 |
W.L.K.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 75 | 37 | 3,823 | 2,896 | -113.08789 | 18.706 | 298.15 | 0.874 | 11.883 | -3.543 |
Y.V.H.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 75 | 38 | 1,679 | 1,076 | -115.50742 | 31.081 | 298.15 | 0.736 | 10.412 | -3.104 |
W.K.T.D | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 72 | 38 | 711 | 352 | -117.06753 | 50.255 | 298.15 | 0.426 | 8.535 | -2.545 |
W.K.S.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC1=O | 4 | 69 | 37 | 487 | 257 | -113.89913 | 38.518 | 298.15 | 0.742 | 7.94 | -2.367 |
W.H.K.Y | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 83 | 45 | 2,483 | 2,336 | -131.80243 | 8.458 | 298.15 | 1.363 | 10.854 | -3.236 |
K.S.T.G | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O | 4 | 53 | 26 | 469 | 234 | -85.02322 | 23.266 | 298.15 | 0.564 | 8.347 | -2.489 |
Y.Y.H.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 80 | 43 | 2,928 | 2,670 | -128.138 | 5.285 | 298.15 | 1.213 | 11.285 | -3.365 |
K.S.C.G | NCCCC[C@@H]1NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 50 | 25 | 510 | 502 | -81.03705 | 14.81 | 298.15 | 0.538 | 5.599 | -1.669 |
F.K.S.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 35 | 1,304 | 829 | -108.77365 | 45.772 | 298.15 | 0.661 | 7.314 | -2.181 |
K.A.G.D | C[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O | 4 | 51 | 26 | 263 | 54 | -84.0344 | 64.645 | 298.15 | 0.4 | 7.304 | -2.178 |
K.S.A.C | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 53 | 26 | 2,057 | 1,333 | -84.20336 | 22.589 | 298.15 | 1.795 | 11.153 | -3.325 |
K.A.V.S | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 58 | 27 | 2,452 | 1,166 | -87.29189 | 15.935 | 298.15 | 0.856 | 12.909 | -3.849 |
Y.T.K.T | C[C@@H](O)[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 | 70 | 35 | 2,138 | 1,254 | -110.32799 | 7.276 | 298.15 | 0.873 | 13.224 | -3.943 |
W.Y.K.S | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 77 | 41 | 602 | 498 | -122.55377 | 12.756 | 298.15 | 0.831 | 8.25 | -2.46 |
W.E.K.S | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 72 | 38 | 341 | 169 | -117.06837 | 38.437 | 298.15 | 0.572 | 7.374 | -2.198 |
W.K.T.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O | 4 | 80 | 39 | 6,270 | 5,498 | -119.68101 | 7.507 | 298.15 | 1.441 | 11.35 | -3.384 |
F.K.T.F | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 75 | 38 | 3,987 | 2,236 | -113.90382 | 7.91 | 298.15 | 1.189 | 14.116 | -4.209 |
K.T.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 58 | 29 | 833 | 139 | -94.43595 | 41.056 | 298.15 | 0.253 | 10.179 | -3.035 |
K.S.D.L | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 64 | 31 | 1,130 | 246 | -100.76684 | 24.607 | 298.15 | 0.541 | 11.143 | -3.322 |
K.S.S.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 57 | 28 | 1,431 | 1,041 | -92.25235 | 9.795 | 298.15 | 1.09 | 11.018 | -3.285 |
K.T.A.S | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 56 | 27 | 1,441 | 619 | -88.19199 | 11.681 | 298.15 | 0.856 | 12.072 | -3.599 |
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