diff options
Diffstat (limited to 'Docking/Ligands/ZINC000003873817.sdf')
| -rwxr-xr-x | Docking/Ligands/ZINC000003873817.sdf | 78 |
1 files changed, 78 insertions, 0 deletions
diff --git a/Docking/Ligands/ZINC000003873817.sdf b/Docking/Ligands/ZINC000003873817.sdf new file mode 100755 index 0000000..7b73be0 --- /dev/null +++ b/Docking/Ligands/ZINC000003873817.sdf @@ -0,0 +1,78 @@ + + RDKit 3D + + 31 35 0 0 0 0 0 0 0 0999 V2000 + -1.9961 2.1108 -2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2305 1.0925 -1.9933 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7860 0.7215 -0.7764 C 0 0 2 0 0 0 0 0 0 0 0 0 + -0.5021 1.2259 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6199 1.1511 -1.4687 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.8142 1.0288 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0356 1.3375 -0.9398 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0216 0.4233 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5091 -0.4229 -2.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0734 -0.1072 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0799 -1.4540 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2257 -1.8604 1.1964 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7389 -1.0023 2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1005 0.2841 1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3322 1.5450 3.1253 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8467 0.6845 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5283 -0.4716 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7398 -0.7627 -2.1422 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0492 -1.7905 -2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4927 -0.8911 -0.7723 C 0 0 2 0 0 0 0 0 0 0 0 0 + -2.9234 -1.2674 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7625 -1.3093 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1075 -2.2258 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6331 -1.5748 1.8011 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8102 -2.1254 3.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5263 -0.2418 1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5657 0.9024 2.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0817 2.1064 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1054 2.0966 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8213 0.8889 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7924 -0.0923 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 3 2 1 6 + 3 4 1 0 + 4 5 1 0 + 5 6 1 1 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 10 1 0 + 10 11 2 0 + 11 12 1 0 + 12 13 2 0 + 13 14 1 0 + 14 15 1 0 + 14 16 2 0 + 5 17 1 0 + 17 18 1 0 + 18 19 1 0 + 20 18 1 6 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 1 0 + 24 26 1 0 + 26 27 2 0 + 27 28 1 0 + 28 29 2 0 + 29 30 1 0 + 30 31 2 0 + 20 3 1 0 + 31 22 1 0 + 30 3 1 0 + 16 10 1 0 + 31 26 1 0 +M END +> <zinc_id> (1) +ZINC000003873817 + +> <smiles> (1) +CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13 + +$$$$ |