Structure of PDB 1ybg Chain B Binding Site BS01 |
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| Ligand ID | TAV |
| InChI | InChI=1S/C32H26N2O10S2/c1-34(29(32(38)39)19-30(35)36)31(37)27-18-24(44-46(42,43)26-14-11-21-7-3-5-9-23(21)17-26)12-15-28(27)33-45(40,41)25-13-10-20-6-2-4-8-22(20)16-25/h2-18,29,33H,19H2,1H3,(H,35,36)(H,38,39)/t29-/m0/s1 |
| InChIKey | JOAALZBSMWLOPQ-LJAQVGFWSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CN([C@@H](CC(O)=O)C(O)=O)C(=O)c1cc(O[S](=O)(=O)c2ccc3ccccc3c2)ccc1N[S](=O)(=O)c4ccc5ccccc5c4 | | ACDLabs 10.04 | O=S(=O)(Oc1cc(c(cc1)NS(=O)(=O)c3cc2ccccc2cc3)C(=O)N(C(C(=O)O)CC(=O)O)C)c5cc4ccccc4cc5 | | CACTVS 3.341 | CN([CH](CC(O)=O)C(O)=O)C(=O)c1cc(O[S](=O)(=O)c2ccc3ccccc3c2)ccc1N[S](=O)(=O)c4ccc5ccccc5c4 | | OpenEye OEToolkits 1.5.0 | CN(C(CC(=O)O)C(=O)O)C(=O)c1cc(ccc1NS(=O)(=O)c2ccc3ccccc3c2)OS(=O)(=O)c4ccc5ccccc5c4 | | OpenEye OEToolkits 1.5.0 | CN([C@@H](CC(=O)O)C(=O)O)C(=O)c1cc(ccc1NS(=O)(=O)c2ccc3ccccc3c2)OS(=O)(=O)c4ccc5ccccc5c4 |
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| Formula | C32 H26 N2 O10 S2 |
| Name | N-METHYL-N-{2-[(2-NAPHTHYLSULFONYL)AMINO]-5-[(2-NAPHTHYLSULFONYL)OXY]BENZOYL}-L-ASPARTIC ACID;
(S)-2-{METHYL-[2-(NAPHTHALENE-2-SULFONYLAMINO)-5-(NAPHTHALENE-2-SULFONYLOXY)-BENZOYL]-AMINO}-SUCCINIC ACID |
| ChEMBL | |
| DrugBank | DB01879 |
| ZINC | ZINC000058661194
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| PDB chain | 1ybg Chain B Residue 650
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