Structure of PDB 3vi5 Chain D Binding Site BS01 |
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| Ligand ID | M4M |
| InChI | InChI=1S/C20H15N3O7S2/c21-18-15(32(28,29)30)9-14(23-10-5-7-11(8-6-10)31(22,26)27)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,21H2,(H2,22,26,27)(H,28,29,30) |
| InChIKey | RRARWTAYDLOASH-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.2 | c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(=O)O)Nc4ccc(cc4)S(=O)(=O)N | | ACDLabs 12.01 | O=S(=O)(N)c1ccc(cc1)Nc4c3C(=O)c2ccccc2C(=O)c3c(c(c4)S(=O)(=O)O)N | | CACTVS 3.370 | Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(cc4)[S](N)(=O)=O)cc1[S](O)(=O)=O |
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| Formula | C20 H15 N3 O7 S2 |
| Name | 1-amino-9,10-dioxo-4-[(4-sulfamoylphenyl)amino]-9,10-dihydroanthracene-2-sulfonic acid;
1-amino-4-(4-aminosulfonyl)phenylamino-anthraquinone-2-sulfonic acid |
| ChEMBL | CHEMBL2163818 |
| DrugBank | |
| ZINC | ZINC000020530820
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| PDB chain | 3vi5 Chain D Residue 804
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