BioLiP

PDB

BioLiP

PDB CCD ID:

KUS

Number of entries in BioLiP:

Chemical formula:

C10 H8 Cl N O2

InChI:

InChI=1S/C10H8ClNO2/c11-8-3-5-9(6-4-8)12-10(14)2-1-7-13/h1-7H,(H,12,14)/b2-1-

InChIKey:

YTEPRIVNANIKQZ-UPHRSURJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(NC(=O)\C=C/C=O)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1NC(=O)/C=C\C=O)Cl
CACTVS 3.385	Clc1ccc(NC(=O)C=CC=O)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1NC(=O)C=CC=O)Cl

Name:

(Z)-N-(4-chlorophenyl)-4-oxidanylidene-but-2-enamide;
N1-(4-chlorophenyl)-2-butenediamide (reacted form of)

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).