Structure of PDB 6dha Chain B Binding Site BS01 |
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| Ligand ID | GFV |
| InChI | InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)/t12-,17-/m0/s1 |
| InChIKey | OXVFDZYQLGRLCD-SJCJKPOMSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | CC(c1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3)O | | CACTVS 3.385 | C[C@H](O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1 | | CACTVS 3.385 | C[CH](O)c1ccc(CCOc2ccc(C[CH]3SC(=O)NC3=O)cc2)nc1 | | ACDLabs 12.01 | C(Oc2ccc(CC1C(NC(=O)S1)=O)cc2)Cc3ncc(C(C)O)cc3 | | OpenEye OEToolkits 2.0.6 | C[C@@H](c1ccc(nc1)CCOc2ccc(cc2)C[C@H]3C(=O)NC(=O)S3)O |
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| Formula | C19 H20 N2 O4 S |
| Name | Hydroxy Pioglitazone (M-IV);
(5S)-5-{[4-(2-{5-[(1S)-1-hydroxyethyl]pyridin-2-yl}ethoxy)phenyl]methyl}-1,3-thiazolidine-2,4-dione |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000006713967
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| PDB chain | 6dha Chain B Residue 501
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| Enzyme Commision number |
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