SEQ2FUN

BioLiP

PDB CCD ID: YN9
Number of entries in BioLiP: 4
Chemical formula: C23 H21 F O3
InChI: InChI=1S/C23H21FO3/c1-16-2-7-18(8-3-16)22-12-9-20(24)14-19(22)15-27-21-10-4-17(5-11-21)6-13-23(25)26/h2-5,7-12,14H,6,13,15H2,1H3,(H,25,26)
InChIKey: LPGBXHWIQNZEJB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)c2ccc(F)cc2COc3ccc(CCC(O)=O)cc3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2ccc(cc2COc3ccc(cc3)CCC(=O)O)F
ACDLabs 12.01Cc1ccc(cc1)c1ccc(F)cc1COc1ccc(cc1)CCC(=O)O
Name:3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid
ChEMBL: CHEMBL2058533
ZINC: ZINC000081213892
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • 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).