Structure of PDB 7fsa Chain D Binding Site BS01 |
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| Ligand ID | OCU |
| InChI | InChI=1S/C22H23N3O8S2/c23-15-2-1-3-16(11-15)34(30,31)24-6-8-25(9-7-24)35(32,33)22-13-21(29)20(28)12-17(22)14-4-5-18(26)19(27)10-14/h1-5,10-13,26-29H,6-9,23H2 |
| InChIKey | RKRYYZNPSXXWRX-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Nc1cccc(c1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4 | | ACDLabs 12.01 | O=S(=O)(c1cc(O)c(O)cc1c1ccc(O)c(O)c1)N1CCN(CC1)S(=O)(=O)c1cc(N)ccc1 | | OpenEye OEToolkits 2.0.7 | c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3cc(c(cc3c4ccc(c(c4)O)O)O)O)N |
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| Formula | C22 H23 N3 O8 S2 |
| Name | (1M)-6-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl][1,1'-biphenyl]-3,3',4,4'-tetrol |
| ChEMBL | |
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| PDB chain | 7fsa Chain B Residue 605
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| Enzyme Commision number |
2.7.1.40: pyruvate kinase. |
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