diff options
Diffstat (limited to 'Docking/Ligands/ZINC000001529323.sdf')
| -rwxr-xr-x | Docking/Ligands/ZINC000001529323.sdf | 80 |
1 files changed, 80 insertions, 0 deletions
diff --git a/Docking/Ligands/ZINC000001529323.sdf b/Docking/Ligands/ZINC000001529323.sdf new file mode 100755 index 0000000..b7c1ef3 --- /dev/null +++ b/Docking/Ligands/ZINC000001529323.sdf @@ -0,0 +1,80 @@ + + RDKit 3D + + 33 35 0 0 0 0 0 0 0 0999 V2000 + 2.0898 -0.8189 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8080 0.4811 0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3489 1.5019 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7504 1.0941 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9764 0.1814 2.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0688 -0.5961 2.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9072 -0.5785 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7052 -1.6405 0.8656 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5709 -1.5358 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8524 -2.1682 -0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3346 -0.6876 -1.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3932 0.2534 -1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9124 1.0079 -2.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7448 0.4076 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6331 1.1615 0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4435 0.7040 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4656 0.5298 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7790 0.9308 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1819 1.2409 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6418 1.2936 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1950 2.1418 -0.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2514 -0.0016 -1.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8002 0.0035 -0.6109 C 0 0 1 0 0 0 0 0 0 0 0 0 + -5.9670 -1.6077 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.4314 -1.6261 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2385 -1.2021 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8261 -0.0910 -0.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 + -8.3257 -2.0464 0.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4705 -0.3608 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6727 -1.2679 1.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0625 0.4711 1.8656 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2925 1.5100 -1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0625 1.3148 -1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 2 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 9 11 1 0 + 11 12 2 0 + 12 13 1 0 + 12 14 1 0 + 14 15 2 0 + 2 16 1 0 + 16 17 2 0 + 17 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 2 0 + 20 22 1 0 + 23 22 1 6 + 23 24 1 0 + 24 25 1 0 + 25 26 1 0 + 26 27 2 0 + 26 28 1 0 + 23 29 1 0 + 29 30 2 0 + 29 31 1 0 + 19 32 1 0 + 32 33 2 0 + 15 4 1 0 + 33 16 1 0 + 14 7 1 0 +M END +> <zinc_id> (1) +ZINC000001529323 + +> <smiles> (1) +CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 + +$$$$ |