Structure of PDB 3f15 Chain A Binding Site BS06 |
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| Ligand ID | HS1 |
| InChI | InChI=1S/C12H16N2O7S/c1-21-10-2-4-11(5-3-10)22(19,20)14(6-9(16)8-15)7-12(17)13-18/h2-5,9,15-16H,6-8H2,1H3/t9-/m0/s1 |
| InChIKey | VGUSUBJRLNGCHT-VIFPVBQESA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | COc1ccc(cc1)[S](=O)(=O)N(C[CH](O)CO)CC(=O)N=O | | ACDLabs 10.04 | O=NC(=O)CN(S(=O)(=O)c1ccc(OC)cc1)CC(O)CO | | OpenEye OEToolkits 1.5.0 | COc1ccc(cc1)S(=O)(=O)N(CC(CO)O)CC(=O)N=O | | OpenEye OEToolkits 1.5.0 | COc1ccc(cc1)S(=O)(=O)[N@@](C[C@@H](CO)O)CC(=O)N=O | | CACTVS 3.341 | COc1ccc(cc1)[S](=O)(=O)N(C[C@H](O)CO)CC(=O)N=O |
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| Formula | C12 H16 N2 O7 S |
| Name | 2-[[(2S)-2,3-dihydroxypropyl]-(4-methoxyphenyl)sulfonyl-amino]-N-oxo-ethanamide;
(S)-N-(2,3-dihydroxypropyl)-4-methoxy-N-(2-nitroso-2-oxoethyl)benzenesulfonamide |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000039715704
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| PDB chain | 3f15 Chain A Residue 0
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