Structure of PDB 2fbr Chain A Binding Site BS01 |
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Ligand ID | 44C |
InChI | InChI=1S/C30H27NO6/c32-29(33)23-9-7-21(8-10-23)22-11-15-25(16-12-22)36-19-3-4-20-37-26-17-13-24(14-18-26)31-28-6-2-1-5-27(28)30(34)35/h1-2,5-18,31H,3-4,19-20H2,(H,32,33)(H,34,35) |
InChIKey | PBSDQYSNDJNJGR-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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CACTVS 3.341 | OC(=O)c1ccc(cc1)c2ccc(OCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2 | ACDLabs 10.04 | O=C(O)c1ccc(cc1)c4ccc(OCCCCOc2ccc(cc2)Nc3ccccc3C(=O)O)cc4 | OpenEye OEToolkits 1.5.0 | c1ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCOc3ccc(cc3)c4ccc(cc4)C(=O)O |
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Formula | C30 H27 N O6 |
Name | 4'-(4-{4-[(2-CARBOXYPHENYL)AMINO]PHENOXY}BUTOXY)-1,1'-BIPHENYL-4-CARBOXYLIC ACID |
ChEMBL | |
DrugBank | |
ZINC | ZINC000016052021
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PDB chain | 2fbr Chain A Residue 173
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