Structure of PDB 1ajv Chain B Binding Site BS01 |
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Ligand ID | NMB |
InChI | InChI=1S/C32H34N2O6S/c35-31-29(23-39-27-17-9-3-10-18-27)33(21-25-13-5-1-6-14-25)41(37,38)34(22-26-15-7-2-8-16-26)30(32(31)36)24-40-28-19-11-4-12-20-28/h1-20,29-32,35-36H,21-24H2/t29-,30-,31+,32+/m1/s1 |
InChIKey | CAGHBXQSDLNCES-ZRTHHSRSSA-N |
SMILES | Software | SMILES |
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ACDLabs 10.04 | O=S2(=O)N(C(C(O)C(O)C(N2Cc1ccccc1)COc3ccccc3)COc4ccccc4)Cc5ccccc5 | OpenEye OEToolkits 1.5.0 | c1ccc(cc1)C[N@@]2[C@@H]([C@@H]([C@H]([C@H]([N@](S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5 | CACTVS 3.341 | O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc3ccccc3)[S](=O)(=O)N(Cc4ccccc4)[C@@H]1COc5ccccc5 | CACTVS 3.341 | O[CH]1[CH](O)[CH](COc2ccccc2)N(Cc3ccccc3)[S](=O)(=O)N(Cc4ccccc4)[CH]1COc5ccccc5 | OpenEye OEToolkits 1.5.0 | c1ccc(cc1)CN2C(C(C(C(N(S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5 |
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Formula | C32 H34 N2 O6 S |
Name | 2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]THIADIAZEPANE-4,5-DIOL |
ChEMBL | CHEMBL130998 |
DrugBank | |
ZINC | ZINC000003833860
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PDB chain | 1ajv Chain A Residue 501
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