Structure of PDB 8zfs Chain B Binding Site BS02 |
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| Ligand ID | 241 |
| InChI | InChI=1S/C28H24F3NO6/c1-16-23(14-18-5-4-6-21(13-18)37-17(2)27(34)35)24-15-22(38-28(29,30)31)11-12-25(24)32(16)26(33)19-7-9-20(36-3)10-8-19/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1 |
| InChIKey | OFCWBJAYEIROGZ-KRWDZBQOSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4cccc(c4)O[C@@H](C)C(=O)O | | OpenEye OEToolkits 1.5.0 | Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4cccc(c4)OC(C)C(=O)O | | CACTVS 3.341 | COc1ccc(cc1)C(=O)n2c(C)c(Cc3cccc(O[CH](C)C(O)=O)c3)c4cc(OC(F)(F)F)ccc24 | | CACTVS 3.341 | COc1ccc(cc1)C(=O)n2c(C)c(Cc3cccc(O[C@@H](C)C(O)=O)c3)c4cc(OC(F)(F)F)ccc24 | | ACDLabs 10.04 | O=C(O)C(Oc1cccc(c1)Cc3c2cc(OC(F)(F)F)ccc2n(c3C)C(=O)c4ccc(OC)cc4)C |
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| Formula | C28 H24 F3 N O6 |
| Name | (2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID;
MRL24 |
| ChEMBL | CHEMBL179330 |
| DrugBank | |
| ZINC | ZINC000001551623
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| PDB chain | 8zfs Chain B Residue 502
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