BioLiP

PDB

BioLiP

PDB CCD ID:

SJ8

Number of entries in BioLiP:

Chemical formula:

C9 H7 F O2

InChI:

InChI=1S/C9H7FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+

InChIKey:

ISMMYAZSUSYVQG-ZZXKWVIFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C=Cc1ccc(F)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=CC(=O)O)F
CACTVS 3.385	OC(=O)/C=C/c1ccc(F)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1/C=C/C(=O)O)F

Name:

(~{E})-3-(4-fluorophenyl)prop-2-enoic acid

ChEMBL:

CHEMBL99526

ZINC:

ZINC000002041687

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).