BioLiP

PDB

BioLiP

PDB CCD ID:

8MB

Number of entries in BioLiP:

Chemical formula:

C10 H10 O2

InChI:

InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+

InChIKey:

RURHILYUWQEGOS-VOTSOKGWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1)C=CC(=O)O
CACTVS 3.385	Cc1ccc(cc1)/C=C/C(O)=O
CACTVS 3.385	Cc1ccc(cc1)C=CC(O)=O
OpenEye OEToolkits 2.0.6	Cc1ccc(cc1)/C=C/C(=O)O

Name:

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

ChEMBL:

CHEMBL450836

ZINC:

ZINC000000145556

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).