BioLiP

PDB

BioLiP

PDB CCD ID:

YAC

Number of entries in BioLiP:

Chemical formula:

C12 H12 O3

InChI:

InChI=1S/C12H12O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-4,6-8H,5,9H2,(H,14,15)/b8-4-

InChIKey:

NTFJREPOKYATTH-YWEYNIOJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CC\C=C/C(=O)c1ccccc1
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C(=O)C=CCCC(=O)O
CACTVS 3.385	OC(=O)CCC=CC(=O)c1ccccc1
ACDLabs 12.01	O=C(\C=C/CCC(=O)O)c1ccccc1
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C(=O)/C=C\CCC(=O)O

Name:

(4Z)-6-oxo-6-phenylhex-4-enoic acid

ZINC:

ZINC000263620806

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).