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BioLiP

PDB CCD ID: 241
Number of entries in BioLiP: 6
Chemical formula: C28 H24 F3 N O6
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4cccc(c4)O[C@@H](C)C(=O)O
OpenEye OEToolkits 1.5.0Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4cccc(c4)OC(C)C(=O)O
CACTVS 3.341COc1ccc(cc1)C(=O)n2c(C)c(Cc3cccc(O[CH](C)C(O)=O)c3)c4cc(OC(F)(F)F)ccc24
CACTVS 3.341COc1ccc(cc1)C(=O)n2c(C)c(Cc3cccc(O[C@@H](C)C(O)=O)c3)c4cc(OC(F)(F)F)ccc24
ACDLabs 10.04O=C(O)C(Oc1cccc(c1)Cc3c2cc(OC(F)(F)F)ccc2n(c3C)C(=O)c4ccc(OC)cc4)C
Name:(2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID;
MRL24
ChEMBL: CHEMBL179330
ZINC: ZINC000001551623
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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