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.D.C.S | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 56 | 29 | 1,208 | 795 | -94.50955 | 10.298 | 298.15 | 0.803 | 9.389 | -2.799 |
K.D.C.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 59 | 30 | 957 | 423 | -97.68235 | 28.062 | 298.15 | 0.688 | 8.963 | -2.672 |
W.H.Y.A | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 72 | 41 | 948 | 641 | -118.88211 | 26.919 | 298.15 | 1.124 | 9.568 | -2.853 |
K.T.K.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 72 | 34 | 1,685 | 1,034 | -110.52992 | 80.321 | 298.15 | 0.417 | 7.46 | -2.224 |
Y.C.A.H | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 59 | 33 | 588 | 314 | -99.49751 | 22.847 | 298.15 | 0.654 | 8.682 | -2.589 |
W.H.K.C | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 73 | 39 | 2,643 | 2,593 | -116.08215 | 9.349 | 298.15 | 1.411 | 10.812 | -3.223 |
K.D.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 55 | 28 | 557 | 171 | -91.26597 | 60.868 | 298.15 | 0.621 | 7.422 | -2.213 |
H.K.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 65 | 32 | 1,362 | 945 | -99.78581 | 26.027 | 298.15 | 0.769 | 9.614 | -2.866 |
W.H.Y.G | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 69 | 40 | 336 | 241 | -115.71559 | 20.263 | 298.15 | 0.767 | 7.119 | -2.122 |
K.D.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 58 | 29 | 762 | 134 | -94.43762 | 35.058 | 298.15 | 0.561 | 9.331 | -2.782 |
Y.V.Y.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 41 | 1,345 | 713 | -121.55137 | 20.457 | 298.15 | 0.86 | 10.163 | -3.03 |
H.K.C.L | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 68 | 33 | 1,656 | 1,271 | -102.95202 | 16.242 | 298.15 | 0.752 | 11.226 | -3.347 |
K.E.D.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 66 | 35 | 415 | 291 | -114.13393 | 68.644 | 298.15 | 0.574 | 5.87 | -1.75 |
Y.V.C.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 65 | 35 | 1,170 | 429 | -105.83147 | 15.101 | 298.15 | 0.635 | 11.122 | -3.316 |
W.T.K.D | C[C@@H](O)[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 | 72 | 38 | 1,896 | 1,053 | -117.06774 | 23.228 | 298.15 | 0.735 | 10.3 | -3.071 |
K.E.D.K | NCCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 71 | 35 | 279 | 256 | -113.59517 | 36.83 | 298.15 | 1.048 | 6.873 | -2.049 |
W.K.K.A | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 76 | 37 | 9,559 | 8,321 | -112.44549 | 4.172 | 298.15 | 1.679 | 14.12 | -4.21 |
K.A.S.K | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 29 | 6,895 | 5,593 | -93.87678 | 2.473 | 298.15 | 1.262 | 14.775 | -4.405 |
W.V.K.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 82 | 39 | 5,670 | 3,348 | -118.78109 | 10.692 | 298.15 | 0.896 | 13.915 | -4.149 |
Y.C.G.H | O=C1CNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 56 | 32 | 673 | 491 | -96.33017 | 9.426 | 298.15 | 0.888 | 9.046 | -2.697 |
Y.K.K.V | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 37 | 10,221 | 8,345 | -115.11453 | 14.773 | 298.15 | 1.541 | 14.903 | -4.443 |
Y.K.K.L | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 82 | 38 | 14,225 | 12,268 | -118.28071 | 1.744 | 298.15 | 1.662 | 14.994 | -4.471 |
Y.K.E.K | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 79 | 39 | 2,986 | 2,093 | -122.2606 | 27.769 | 298.15 | 1.171 | 11.227 | -3.347 |
W.L.K.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 85 | 40 | 11,088 | 9,810 | -121.94656 | 13.532 | 298.15 | 1.17 | 13.273 | -3.957 |
F.K.E.K | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 78 | 38 | 1,685 | 1,172 | -118.17525 | 2.505 | 298.15 | 1.064 | 12.267 | -3.657 |
K.C.C.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC1=O | 4 | 64 | 30 | 2,054 | 1,899 | -96.30574 | 9.586 | 298.15 | 1.213 | 8.724 | -2.601 |
Y.A.C.H | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 33 | 940 | 584 | -99.49687 | 20.838 | 298.15 | 0.968 | 9.553 | -2.848 |
Y.H.K.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O | 4 | 66 | 35 | 999 | 774 | -106.00607 | 21.484 | 298.15 | 0.801 | 8.486 | -2.53 |
W.L.H.Y | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 81 | 44 | 1,241 | 826 | -128.38203 | 15.459 | 298.15 | 0.83 | 11.731 | -3.498 |
W.K.K.E | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 82 | 41 | 648 | 575 | -125.93015 | 11.836 | 298.15 | 1.011 | 9.808 | -2.924 |
Y.K.D.S | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 66 | 35 | 1,155 | 602 | -110.23064 | 24.506 | 298.15 | 0.698 | 9.653 | -2.878 |
K.T.C.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 67 | 31 | 1,632 | 1,205 | -100.2956 | 11.679 | 298.15 | 1.096 | 11.132 | -3.319 |
Y.Y.S.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 70 | 40 | 807 | 483 | -119.28171 | 16.713 | 298.15 | 0.769 | 8.879 | -2.647 |
H.K.S.V | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 65 | 32 | 2,549 | 1,607 | -100.60507 | 36.1 | 298.15 | 1.276 | 10.873 | -3.242 |
K.K.D.K | NCCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 76 | 35 | 125 | 107 | -113.05249 | 33.749 | 298.15 | 0.374 | 4.791 | -1.428 |
K.D.A.E | C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 60 | 31 | 870 | 358 | -100.66763 | 40.515 | 298.15 | 0.513 | 9.023 | -2.69 |
W.H.K.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC1=O | 4 | 69 | 37 | 604 | 546 | -109.67145 | 25.227 | 298.15 | 0.894 | 7.109 | -2.12 |
K.D.T.C | C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CS)NC1=O | 4 | 59 | 30 | 1,082 | 547 | -97.68135 | 23.681 | 298.15 | 0.742 | 9.71 | -2.895 |
Y.G.Y.H | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 66 | 38 | 409 | 227 | -112.0495 | 13.709 | 298.15 | 0.523 | 7.885 | -2.351 |
K.D.S.G | [NH3+]CCCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 52 | 27 | 750 | 451 | -88.0923 | 28.708 | 298.15 | 0.989 | 9.355 | -2.789 |
Y.L.K.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 78 | 39 | 2,965 | 2,323 | -118.67335 | 20.177 | 298.15 | 1.09 | 11.408 | -3.401 |
Y.L.Y.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 78 | 42 | 2,215 | 1,297 | -124.71735 | 18.066 | 298.15 | 1.145 | 12.333 | -3.677 |
K.D.S.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 61 | 32 | 400 | 263 | -104.72934 | 39.545 | 298.15 | 0.54 | 7.214 | -2.151 |
F.H.K.G | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O | 4 | 65 | 34 | 41 | 30 | -101.93003 | 57.08 | 298.15 | 0.406 | 3.851 | -1.148 |
W.F.K.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 78 | 42 | 1,001 | 641 | -124.72158 | 18.563 | 298.15 | 0.751 | 10.222 | -3.048 |
Y.F.K.K | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 83 | 41 | 8,362 | 7,784 | -123.66841 | 3.753 | 298.15 | 1.43 | 13.494 | -4.023 |
W.D.K.K | NCCCC[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 | 79 | 40 | 256 | 224 | -122.75996 | 20.679 | 298.15 | 0.424 | 6.737 | -2.009 |
H.K.C.A | C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 59 | 30 | 1,764 | 1,452 | -93.45184 | 22.659 | 298.15 | 0.887 | 9.467 | -2.823 |
K.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](CCCCN)NC1=O | 4 | 74 | 34 | 2,154 | 1,286 | -109.62513 | 18.562 | 298.15 | 0.459 | 11.64 | -3.47 |
W.F.H.Y | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 82 | 47 | 1,168 | 712 | -133.77075 | 12.382 | 298.15 | 0.894 | 9.899 | -2.951 |
F.E.K.K | NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 78 | 38 | 2,325 | 1,735 | -118.17602 | 7.265 | 298.15 | 1.4 | 12.077 | -3.601 |
Y.T.K.K | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 77 | 37 | 3,915 | 3,058 | -116.01554 | 7.711 | 298.15 | 1.153 | 12.152 | -3.623 |
Y.K.D.F | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 75 | 40 | 1,401 | 714 | -121.05635 | 9.734 | 298.15 | 0.766 | 11.326 | -3.377 |
F.K.D.G | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 61 | 32 | 617 | 270 | -98.91959 | 27.956 | 298.15 | 0.643 | 9.621 | -2.869 |
K.D.T.V | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 64 | 31 | 1,143 | 259 | -100.77132 | 40.926 | 298.15 | 0.531 | 10.42 | -3.107 |
K.D.A.S | C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC1=O | 4 | 55 | 28 | 648 | 212 | -91.26513 | 39.467 | 298.15 | 0.647 | 8.381 | -2.499 |
W.D.K.D | [NH3+]CCCC[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 | 71 | 39 | 168 | 111 | -120.13147 | 29.805 | 298.15 | 0.466 | 7.524 | -2.243 |
K.D.S.C | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 56 | 29 | 798 | 541 | -94.50914 | 20.703 | 298.15 | 0.9 | 8.898 | -2.653 |
K.A.C.K | C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 63 | 29 | 730 | 463 | -93.06582 | 26.96 | 298.15 | 0.637 | 7.935 | -2.366 |
K.E.S.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 69 | 33 | 406 | 352 | -107.36079 | 26.74 | 298.15 | 0.657 | 8.019 | -2.391 |
Y.G.H.Y | O=C1CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)N1 | 4 | 66 | 38 | 774 | 516 | -112.04898 | 4.113 | 298.15 | 0.72 | 10.935 | -3.26 |
W.F.K.K | NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 86 | 43 | 5,245 | 4,812 | -127.33333 | 3.517 | 298.15 | 1.098 | 12.514 | -3.731 |
K.A.L.K | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 71 | 31 | 11,800 | 8,448 | -99.31515 | 9.933 | 298.15 | 1.644 | 15.604 | -4.652 |
W.K.D.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 74 | 38 | 1,549 | 704 | -116.16912 | 42.794 | 298.15 | 0.712 | 10.689 | -3.187 |
W.K.D.F | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 78 | 42 | 976 | 554 | -124.72235 | 23.288 | 298.15 | 0.809 | 10.18 | -3.035 |
Y.V.L.H | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 73 | 37 | 3,445 | 1,306 | -112.0864 | 8.086 | 298.15 | 0.768 | 13.522 | -4.032 |
K.D.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 57 | 30 | 346 | 125 | -97.49911 | 39.508 | 298.15 | 0.343 | 8.625 | -2.572 |
Y.V.K.D | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 71 | 36 | 2,860 | 1,048 | -112.50294 | 17.812 | 298.15 | 0.977 | 12.652 | -3.772 |
W.H.Y.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 78 | 43 | 2,256 | 1,368 | -125.21635 | 7.827 | 298.15 | 1.073 | 12.216 | -3.642 |
W.K.K.T | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 80 | 39 | 8,289 | 7,352 | -119.67809 | 6.796 | 298.15 | 1.312 | 14.497 | -4.322 |
K.K.A.A | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 62 | 28 | 3,716 | 2,499 | -89.81788 | 21.362 | 298.15 | 0.96 | 11.221 | -3.346 |
K.D.G.C | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 52 | 27 | 525 | 367 | -87.27587 | 6.369 | 298.15 | 0.697 | 9.184 | -2.738 |
F.C.K.K | NCCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 73 | 35 | 3,050 | 2,853 | -107.94942 | 22.956 | 298.15 | 1.388 | 9.757 | -2.909 |
Y.G.A.H | C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 55 | 31 | 208 | 69 | -93.08327 | 29.131 | 298.15 | 0.442 | 7.49 | -2.233 |
Y.A.K.H | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC1=O | 4 | 69 | 36 | 1,987 | 1,597 | -109.17177 | 11.648 | 298.15 | 0.891 | 10.45 | -3.116 |
K.S.S.K | NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 64 | 30 | 2,826 | 2,758 | -97.9402 | 4.566 | 298.15 | 1.188 | 10.113 | -3.015 |
Y.L.K.K | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 82 | 38 | 12,670 | 11,068 | -118.28168 | 8.012 | 298.15 | 1.629 | 14.029 | -4.183 |
Y.Y.H.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 80 | 46 | 1,396 | 774 | -134.1824 | 8.35 | 298.15 | 0.907 | 11.168 | -3.33 |
K.K.E.K | NCCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 79 | 36 | 3,606 | 2,831 | -116.2198 | 4.385 | 298.15 | 1.247 | 12.573 | -3.749 |
K.E.D.G | [NH3+]CCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 57 | 30 | 715 | 439 | -97.496 | 47.836 | 298.15 | 0.804 | 7.72 | -2.302 |
K.K.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O | 4 | 71 | 31 | 3,527 | 1,123 | -99.31759 | 19.686 | 298.15 | 0.938 | 13.316 | -3.97 |
K.C.L.K | CC(C)C[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 72 | 32 | 8,208 | 7,001 | -102.56005 | 13.929 | 298.15 | 1.4 | 13.18 | -3.93 |
Y.K.D.C | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 66 | 35 | 1,993 | 1,078 | -109.41348 | 6.014 | 298.15 | 1.001 | 11.696 | -3.487 |
F.G.K.D | [NH3+]CCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 61 | 32 | 1,212 | 508 | -98.91971 | 26.799 | 298.15 | 0.955 | 10.577 | -3.153 |
K.V.L.K | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 77 | 33 | 11,581 | 8,428 | -105.6501 | 9.396 | 298.15 | 1.651 | 14.992 | -4.47 |
K.D.A.L | CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 63 | 30 | 1,506 | 323 | -96.7039 | 34.874 | 298.15 | 0.51 | 11.312 | -3.373 |
K.D.L.D | CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 66 | 33 | 254 | 30 | -107.00241 | 66.456 | 298.15 | 0.303 | 9.752 | -2.908 |
Y.K.D.V | CC(C)[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 71 | 36 | 2,370 | 790 | -112.50329 | 16.104 | 298.15 | 0.744 | 12.073 | -3.6 |
F.K.D.S | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 65 | 34 | 1,092 | 469 | -106.15348 | 40.284 | 298.15 | 0.82 | 8.917 | -2.659 |
W.Y.H.Y | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 83 | 48 | 1,146 | 948 | -137.84863 | 27.288 | 298.15 | 1.464 | 9.669 | -2.883 |
K.D.D.E | [NH3+]CCCC[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 | 63 | 34 | 187 | 106 | -110.96272 | 44.039 | 298.15 | 0.59 | 7.164 | -2.136 |
K.G.L.K | CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 68 | 30 | 5,711 | 4,253 | -96.14742 | 11.978 | 298.15 | 1.364 | 13.881 | -4.139 |
K.D.S.S | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 56 | 29 | 1,204 | 601 | -95.32694 | 37.861 | 298.15 | 0.869 | 8.039 | -2.397 |
K.K.T.E | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 72 | 34 | 768 | 392 | -110.53092 | 32.216 | 298.15 | 0.766 | 9.748 | -2.906 |
Y.S.D.H | O=C(O)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 62 | 36 | 615 | 504 | -110.61094 | 19.719 | 298.15 | 1.123 | 8.367 | -2.495 |
W.K.D.A | C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 68 | 36 | 882 | 405 | -109.83431 | 24.278 | 298.15 | 0.657 | 10.255 | -3.058 |
K.K.V.A | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O | 4 | 68 | 30 | 5,669 | 3,908 | -96.14957 | 4.62 | 298.15 | 1.378 | 14.282 | -4.258 |
K.D.C.D | [NH3+]CCCC[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 58 | 31 | 198 | 74 | -100.74659 | 36.555 | 298.15 | 0.567 | 7.461 | -2.224 |
K.K.D.G | NCCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC1=O | 4 | 62 | 30 | 209 | 166 | -96.9585 | 59.433 | 298.15 | 0.458 | 5.767 | -1.719 |
K.D.C.V | CC(C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC1=O | 4 | 61 | 30 | 1,256 | 411 | -96.78275 | 36.535 | 298.15 | 0.767 | 10.411 | -3.104 |
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