BioLiP

PDB

BioLiP

PDB CCD ID:

JTE

Number of entries in BioLiP:

Chemical formula:

C17 H17 F O2

InChI:

InChI=1S/C17H17FO2/c1-10-6-11(2)8-14(7-10)15-5-4-13(9-16(15)18)12(3)17(19)20/h4-9,12H,1-3H3,(H,19,20)/t12-/m1/s1

InChIKey:

CSCOFCJZZSLCNM-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](C(O)=O)c1ccc(c(F)c1)c2cc(C)cc(C)c2
CACTVS 3.385	C[C@@H](C(O)=O)c1ccc(c(F)c1)c2cc(C)cc(C)c2
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1)c2ccc(cc2F)C(C)C(=O)O)C
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1)c2ccc(cc2F)[C@@H](C)C(=O)O)C

Name:

(2~{R})-2-[4-(3,5-dimethylphenyl)-3-fluoranyl-phenyl]propanoic acid

ZINC:

ZINC000026835939

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).