BioLiP

PDB

BioLiP

PDB CCD ID:

GB5

Number of entries in BioLiP:

Chemical formula:

C9 H8 Cl N O2

InChI:

InChI=1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+

InChIKey:

YPYUWBDOEMPXSK-ZZXKWVIFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1C=CC(=O)NO)Cl
OpenEye OEToolkits 1.5.0	c1cc(ccc1\C=C\C(=O)NO)Cl
CACTVS 3.341	ONC(=O)\C=C\c1ccc(Cl)cc1
ACDLabs 10.04	Clc1ccc(/C=C/C(=O)NO)cc1
CACTVS 3.341	ONC(=O)C=Cc1ccc(Cl)cc1

Name:

(2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE;
4-CHLOROCINNAMYLHYDROXAMATE

ChEMBL:

CHEMBL1232971

DrugBank:

DB07819

ZINC:

ZINC000012583773

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).