BioLiP

PDB

BioLiP

PDB CCD ID:

A1ICA

Number of entries in BioLiP:

Chemical formula:

C9 H9 Cl O

InChI:

InChI=1S/C9H9ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6,11H,7H2/b2-1+

InChIKey:

HFMHVOCTLZMPRY-OWOJBTEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1/C=C/CO)Cl
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=CCO)Cl
CACTVS 3.385	OCC=Cc1ccc(Cl)cc1
CACTVS 3.385	OC\C=C\c1ccc(Cl)cc1

Name:

(2E)-3-(4-chlorophenyl)prop-2-enal;
(~{E})-3-(4-chlorophenyl)prop-2-en-1-ol

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).