Structure of PDB 3okv Chain A Binding Site BS02 |
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Ligand ID | VZ4 |
InChI | InChI=1S/C20H27NO4S/c1-3-12-10-16-13(11-18(12)25-26(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)22/h10-11,14-15,17H,3-9H2,1-2H3,(H2,21,23,24)/t14-,15+,17-,20-/m0/s1 |
InChIKey | GTMOGHHWTKSVCD-MQJTVSLUSA-N |
SMILES | Software | SMILES |
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CACTVS 3.370 | CCc1cc2[CH]3CC[C]4(C)[CH](CCC4=O)[CH]3CCc2cc1O[S](N)(=O)=O | OpenEye OEToolkits 1.7.0 | CCc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C | ACDLabs 12.01 | O=S(=O)(Oc1cc3c(cc1CC)C2CCC4(C(=O)CCC4C2CC3)C)N | OpenEye OEToolkits 1.7.0 | CCc1cc2c(cc1OS(=O)(=O)N)CCC3C2CCC4(C3CCC4=O)C | CACTVS 3.370 | CCc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[S](N)(=O)=O |
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Formula | C20 H27 N O4 S |
Name | (9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfamate |
ChEMBL | CHEMBL190451 |
DrugBank | |
ZINC | ZINC000014952571
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PDB chain | 3okv Chain A Residue 263
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