Structure of PDB 1bqo Chain B Binding Site BS06 |
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Ligand ID | N25 |
InChI | InChI=1S/C21H27N3O8S2/c1-21(2)13-23(33(27,28)17-9-5-15(31-3)6-10-17)20(19(25)22-26)24(14-21)34(29,30)18-11-7-16(32-4)8-12-18/h5-12,20,26H,13-14H2,1-4H3,(H,22,25) |
InChIKey | MCSWSPNUKWMZHM-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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ACDLabs 10.04 | O=S(=O)(c1ccc(OC)cc1)N2C(N(CC(C)(C2)C)S(=O)(=O)c3ccc(OC)cc3)C(=O)NO | OpenEye OEToolkits 1.5.0 | CC1(CN(C(N(C1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)S(=O)(=O)c3ccc(cc3)OC)C | CACTVS 3.341 | COc1ccc(cc1)[S](=O)(=O)N2CC(C)(C)CN(C2C(=O)NO)[S](=O)(=O)c3ccc(OC)cc3 | OpenEye OEToolkits 1.5.0 | CC1(C[N@](C([N@](C1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)S(=O)(=O)c3ccc(cc3)OC)C |
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Formula | C21 H27 N3 O8 S2 |
Name | 1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHYDRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE |
ChEMBL | CHEMBL115727 |
DrugBank | |
ZINC | ZINC000003873570
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PDB chain | 1bqo Chain B Residue 401
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