BioLiP

PDB

BioLiP

PDB CCD ID:

XJW

Number of entries in BioLiP:

Chemical formula:

C11 H9 N O2

InChI:

InChI=1S/C11H9NO2/c1-2-8(7-12)9-3-5-10(6-4-9)11(13)14/h2-6H,1H3,(H,13,14)

InChIKey:

GUHJZZXROZYLFH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC=C(C#N)c1ccc(cc1)C(=O)O
OpenEye OEToolkits 2.0.7	C/C=C(\C#N)/c1ccc(cc1)C(=O)O
CACTVS 3.385	C\C=C(/C#N)c1ccc(cc1)C(O)=O
CACTVS 3.385	CC=C(C#N)c1ccc(cc1)C(O)=O

Name:

4-[(~{Z})-1-cyanoprop-1-enyl]benzoic acid

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).