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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
W.S.L.T | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 35 | 1,432 | 660 | -107.40263 | 23.753 | 298.15 | 0.743 | 11.48 | -3.423 |
Y.L.A.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O | 4 | 61 | 31 | 1,786 | 643 | -96.50283 | 12.293 | 298.15 | 0.467 | 12.275 | -3.66 |
T.V.T.A | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 26 | 580 | 36 | -84.77837 | 77.715 | 298.15 | 0.209 | 10.863 | -3.239 |
Y.S.L.A | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O | 4 | 61 | 31 | 1,282 | 498 | -96.50256 | 22.013 | 298.15 | 0.523 | 11.812 | -3.522 |
Y.F.F.S | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 72 | 40 | 1,041 | 560 | -116.77712 | 11.091 | 298.15 | 0.685 | 10.53 | -3.139 |
F.T.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 55 | 29 | 572 | 135 | -90.15767 | 43.787 | 298.15 | 0.568 | 9.047 | -2.697 |
Y.F.S.S | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)N[C@H]1CO | 4 | 63 | 35 | 865 | 533 | -105.95083 | 10.651 | 298.15 | 0.792 | 9.286 | -2.769 |
Y.F.A.S | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 34 | 617 | 237 | -101.88986 | 18.45 | 298.15 | 0.396 | 9.26 | -2.761 |
Y.S.H.G | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 56 | 32 | 461 | 345 | -97.14496 | 19.008 | 298.15 | 0.871 | 7.597 | -2.265 |
L.V.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 65 | 29 | 2,284 | 469 | -93.37316 | 31.309 | 298.15 | 0.504 | 13.468 | -4.016 |
W.V.H.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 35 | 395 | 138 | -103.08458 | 36.524 | 298.15 | 0.767 | 8.936 | -2.664 |
Y.V.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 67 | 33 | 2,022 | 694 | -102.83653 | 18.712 | 298.15 | 0.495 | 13.046 | -3.89 |
F.S.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 61 | 31 | 1,412 | 517 | -96.48688 | 20.857 | 298.15 | 0.667 | 10.727 | -3.198 |
L.V.V.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O | 4 | 62 | 28 | 1,589 | 192 | -90.20728 | 40.84 | 298.15 | 0.348 | 12.685 | -3.782 |
Y.T.S.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 57 | 31 | 727 | 373 | -98.29741 | 29.067 | 298.15 | 0.749 | 8.162 | -2.433 |
F.S.T.A | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 55 | 29 | 571 | 147 | -90.1579 | 44.252 | 298.15 | 0.523 | 9.115 | -2.718 |
W.L.H.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 67 | 36 | 582 | 237 | -106.25036 | 29.555 | 298.15 | 0.856 | 9.656 | -2.879 |
T.T.V.V | CC(C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 60 | 28 | 1,581 | 123 | -91.11008 | 52.377 | 298.15 | 0.486 | 11.899 | -3.548 |
F.S.L.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O | 4 | 69 | 33 | 2,600 | 792 | -101.92604 | 22.454 | 298.15 | 0.61 | 13.33 | -3.974 |
V.S.A.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 47 | 23 | 388 | 43 | -74.37261 | 82.39 | 298.15 | 0.23 | 9.253 | -2.759 |
W.T.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 59 | 32 | 958 | 448 | -97.89863 | 15.547 | 298.15 | 0.628 | 10.166 | -3.031 |
W.A.V.S | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 61 | 32 | 878 | 401 | -97.00237 | 44.48 | 298.15 | 0.609 | 9.597 | -2.861 |
W.L.Y.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 75 | 40 | 1,866 | 1,147 | -119.13303 | 14.556 | 298.15 | 0.793 | 11.854 | -3.534 |
T.A.V.S | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 25 | 908 | 122 | -81.60418 | 59.915 | 298.15 | 0.478 | 9.731 | -2.901 |
F.T.A.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 30 | 470 | 89 | -93.33135 | 74.066 | 298.15 | 0.249 | 9.277 | -2.766 |
Y.L.H.G | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 64 | 34 | 653 | 181 | -102.58486 | 19.365 | 298.15 | 0.727 | 10.27 | -3.062 |
W.V.Y.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 39 | 1,075 | 537 | -115.96738 | 29.566 | 298.15 | 0.75 | 10.655 | -3.177 |
Y.A.S.S | C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O | 4 | 53 | 29 | 529 | 300 | -91.06335 | 15.485 | 298.15 | 0.531 | 8.239 | -2.456 |
W.F.H.G | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 | 4 | 68 | 39 | 173 | 127 | -111.6386 | 42.817 | 298.15 | 0.932 | 6.185 | -1.844 |
L.S.A.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O | 4 | 51 | 25 | 657 | 119 | -81.60145 | 34.741 | 298.15 | 0.413 | 10.029 | -2.99 |
W.S.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 40 | 1,937 | 1,066 | -119.13393 | 18.533 | 298.15 | 1.119 | 12.032 | -3.587 |
F.L.V.S | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 66 | 32 | 1,463 | 417 | -98.75989 | 34.554 | 298.15 | 0.439 | 12.128 | -3.616 |
Y.T.S.L | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 33 | 1,874 | 628 | -103.73557 | 12.1 | 298.15 | 0.569 | 12.148 | -3.622 |
Y.V.Y.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 69 | 37 | 1,051 | 422 | -112.30197 | 20.437 | 298.15 | 0.524 | 10.924 | -3.257 |
Y.F.H.G | O=C1CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)N1 | 4 | 65 | 37 | 202 | 97 | -107.97312 | 27.399 | 298.15 | 0.689 | 7.636 | -2.277 |
W.S.F.A | C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 65 | 36 | 675 | 380 | -105.55502 | 25.854 | 298.15 | 0.797 | 8.917 | -2.659 |
W.S.V.Y | CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 39 | 1,281 | 603 | -115.9677 | 13.834 | 298.15 | 0.639 | 11.005 | -3.281 |
Y.T.A.T | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 59 | 31 | 693 | 168 | -97.40852 | 32.564 | 298.15 | 0.321 | 9.918 | -2.957 |
T.T.S.A | C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 49 | 25 | 645 | 113 | -82.50352 | 55.479 | 298.15 | 0.505 | 8.986 | -2.679 |
W.Y.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 72 | 39 | 1,579 | 877 | -115.96639 | 19.57 | 298.15 | 0.749 | 11.367 | -3.389 |
Y.S.L.S | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 62 | 32 | 918 | 440 | -100.56603 | 16.776 | 298.15 | 0.6 | 10.483 | -3.125 |
Y.S.L.Y | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 38 | 1,931 | 825 | -115.46819 | 9.29 | 298.15 | 0.862 | 12.703 | -3.787 |
H.C.H.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 55 | 31 | 361 | 235 | -93.8468 | 48.29 | 298.15 | 0.893 | 6.62 | -1.974 |
Y.S.Y.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 72 | 38 | 1,673 | 795 | -115.46765 | 15.482 | 298.15 | 0.694 | 12.224 | -3.644 |
Y.F.T.S | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 66 | 36 | 1,190 | 566 | -109.12207 | 12.462 | 298.15 | 0.739 | 10.745 | -3.204 |
Y.Y.S.Y | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1CO | 4 | 74 | 42 | 1,322 | 757 | -124.93259 | 6.224 | 298.15 | 0.998 | 11.614 | -3.463 |
Y.V.H.H | CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 71 | 39 | 1,365 | 687 | -115.89768 | 17.401 | 298.15 | 0.542 | 9.654 | -2.878 |
H.A.V.A | CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC1=O | 4 | 53 | 27 | 769 | 120 | -83.62133 | 31.431 | 298.15 | 0.352 | 10.166 | -3.031 |
W.H.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC1=O | 4 | 68 | 37 | 1,575 | 1,010 | -110.31385 | 24.301 | 298.15 | 0.807 | 9.879 | -2.946 |
H.V.V.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O | 4 | 60 | 30 | 764 | 229 | -94.0184 | 64.679 | 298.15 | 0.328 | 8.849 | -2.638 |
F.S.L.H | CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 67 | 35 | 1,471 | 742 | -105.73727 | 26.257 | 298.15 | 0.658 | 10.24 | -3.053 |
H.V.T.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 63 | 31 | 1,305 | 303 | -97.18835 | 68.805 | 298.15 | 0.418 | 10.493 | -3.128 |
H.V.D.E | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O | 4 | 62 | 34 | 507 | 199 | -107.38357 | 25.288 | 298.15 | 0.551 | 8.939 | -2.665 |
H.V.K.S | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O | 4 | 65 | 32 | 2,236 | 1,248 | -100.60552 | 46.946 | 298.15 | 1.226 | 10.172 | -3.033 |
W.A.H.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 61 | 34 | 825 | 435 | -99.91613 | 16.679 | 298.15 | 0.771 | 10.507 | -3.133 |
H.A.S.C | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC1=O | 4 | 49 | 27 | 750 | 453 | -84.59351 | 10.945 | 298.15 | 0.621 | 8.66 | -2.582 |
Y.H.A.S | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 33 | 423 | 200 | -100.31492 | 23.726 | 298.15 | 0.519 | 8.135 | -2.425 |
H.A.A.E | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC1=O | 4 | 53 | 29 | 100 | 30 | -90.75604 | 81.742 | 298.15 | 0.17 | 5.336 | -1.591 |
H.A.E.L | CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 62 | 32 | 1,652 | 760 | -100.25021 | 9.581 | 298.15 | 0.761 | 11.339 | -3.381 |
W.T.H.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 71 | 38 | 1,048 | 501 | -113.48533 | 26.616 | 298.15 | 0.762 | 11.134 | -3.32 |
Y.E.H.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 70 | 38 | 561 | 250 | -116.05331 | 30.229 | 298.15 | 0.323 | 9.393 | -2.8 |
F.K.H.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 74 | 37 | 3,003 | 2,079 | -111.42968 | 23.831 | 298.15 | 0.815 | 11.522 | -3.435 |
H.V.S.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 65 | 32 | 1,384 | 878 | -100.60535 | 49.53 | 298.15 | 0.949 | 9.145 | -2.727 |
H.A.A.T | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 51 | 27 | 363 | 80 | -84.52049 | 65.099 | 298.15 | 0.37 | 8.319 | -2.48 |
H.C.H.K | NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 66 | 35 | 209 | 190 | -106.77184 | 77.159 | 298.15 | 0.623 | 2.601 | -0.776 |
H.V.T.G | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 54 | 28 | 472 | 106 | -87.68792 | 71.554 | 298.15 | 0.408 | 8.581 | -2.558 |
F.S.F.H | O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 68 | 38 | 761 | 486 | -111.12474 | 22.444 | 298.15 | 0.923 | 8.816 | -2.629 |
W.H.H.W | O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1Cc1c[nH]cn1 | 4 | 82 | 48 | 592 | 589 | -135.86055 | 14.449 | 298.15 | 1.063 | 7.406 | -2.208 |
Y.T.H.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 68 | 36 | 1,203 | 480 | -109.81961 | 30.093 | 298.15 | 0.449 | 10.835 | -3.231 |
F.T.A.H | C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 61 | 33 | 765 | 280 | -99.40693 | 29.509 | 298.15 | 0.54 | 9.974 | -2.974 |
H.H.K.E | [NH3+]CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)[O-])NC1=O | 4 | 71 | 38 | 172 | 105 | -117.00386 | 33.885 | 298.15 | 0.836 | 6.327 | -1.886 |
F.A.H.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 63 | 33 | 979 | 255 | -98.50867 | 46.284 | 298.15 | 0.513 | 10.673 | -3.182 |
H.V.T.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 33 | 1,617 | 798 | -103.77624 | 58.696 | 298.15 | 0.651 | 9.461 | -2.821 |
H.V.T.C | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 58 | 30 | 1,516 | 572 | -94.09858 | 18.903 | 298.15 | 0.569 | 10.458 | -3.118 |
H.V.K.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O | 4 | 75 | 35 | 3,931 | 2,999 | -109.46165 | 17.208 | 298.15 | 0.804 | 11.815 | -3.523 |
W.W.H.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 75 | 43 | 425 | 287 | -122.54842 | 28.254 | 298.15 | 0.941 | 7.846 | -2.339 |
F.L.H.V | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 72 | 36 | 2,035 | 620 | -108.00944 | 29.608 | 298.15 | 0.665 | 12.334 | -3.677 |
W.L.H.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 77 | 42 | 1,200 | 814 | -122.72945 | 22.292 | 298.15 | 0.589 | 9.319 | -2.778 |
F.S.C.H | O=C1N[C@@H](CS)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1CO | 4 | 59 | 33 | 660 | 506 | -99.481 | 23.953 | 298.15 | 1.195 | 8.22 | -2.451 |
F.K.V.H | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O | 4 | 74 | 37 | 1,632 | 1,035 | -111.43095 | 34.479 | 298.15 | 0.62 | 8.762 | -2.612 |
H.V.L.G | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O | 4 | 59 | 29 | 1,183 | 217 | -89.95448 | 23.474 | 298.15 | 0.567 | 11.718 | -3.494 |
Y.C.H.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O | 4 | 65 | 35 | 1,612 | 748 | -105.83085 | 17.28 | 298.15 | 0.749 | 11.462 | -3.417 |
H.V.V.K | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC1=O | 4 | 70 | 33 | 1,697 | 662 | -102.87704 | 81.47 | 298.15 | 0.321 | 10.503 | -3.131 |
Y.H.V.T | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 68 | 36 | 1,414 | 526 | -109.82012 | 60.838 | 298.15 | 0.662 | 10.251 | -3.056 |
H.V.C.A | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O | 4 | 54 | 28 | 711 | 226 | -86.86656 | 42.31 | 298.15 | 0.626 | 9.048 | -2.698 |
W.F.H.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccccc1 | 4 | 78 | 45 | 779 | 625 | -128.11696 | 19.762 | 298.15 | 1.122 | 8.358 | -2.492 |
H.V.L.S | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 63 | 31 | 1,344 | 496 | -97.18399 | 29.16 | 298.15 | 0.506 | 11.146 | -3.323 |
W.S.H.A | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 62 | 35 | 731 | 533 | -103.97881 | 16.554 | 298.15 | 0.929 | 8.868 | -2.644 |
H.V.G.E | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O | 4 | 56 | 30 | 167 | 48 | -93.92176 | 45.526 | 298.15 | 0.237 | 6.722 | -2.004 |
H.L.T.H | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 67 | 35 | 797 | 308 | -107.33443 | 37.442 | 298.15 | 0.304 | 9.516 | -2.837 |
H.V.L.T | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC1=O | 4 | 66 | 32 | 1,444 | 398 | -100.35549 | 38.746 | 298.15 | 0.483 | 11.758 | -3.506 |
F.H.H.L | CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC1=O | 4 | 73 | 39 | 596 | 159 | -114.99147 | 65.357 | 298.15 | 0.585 | 8.434 | -2.514 |
W.H.F.E | O=C(O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 77 | 44 | 968 | 836 | -128.26811 | 11.158 | 298.15 | 1.091 | 9.391 | -2.8 |
F.K.S.H | NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NC1=O | 4 | 69 | 36 | 1,034 | 936 | -109.158 | 25.862 | 298.15 | 1.229 | 8.182 | -2.44 |
H.A.S.K | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O | 4 | 59 | 30 | 960 | 673 | -94.27074 | 45.517 | 298.15 | 1.012 | 8.149 | -2.43 |
H.A.C.K | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC1=O | 4 | 59 | 30 | 1,521 | 1,150 | -93.45366 | 36.404 | 298.15 | 1.382 | 8.82 | -2.63 |
W.Y.H.H | O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1 | 4 | 79 | 46 | 1,222 | 1,037 | -132.19441 | 10.834 | 298.15 | 1.145 | 9.631 | -2.871 |
F.T.C.H | C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 34 | 723 | 444 | -102.65257 | 16.017 | 298.15 | 1.184 | 9.785 | -2.918 |
W.H.A.C | C[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CS)NC1=O | 4 | 62 | 35 | 249 | 143 | -103.16658 | 34.382 | 298.15 | 0.745 | 6.798 | -2.027 |
W.E.H.V | CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O | 4 | 73 | 40 | 261 | 121 | -119.72093 | 43.876 | 298.15 | 0.589 | 7.976 | -2.378 |
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