BioLiP

PDB

BioLiP

PDB CCD ID:

NX9

Number of entries in BioLiP:

Chemical formula:

C11 H10 Cl N3 O

InChI:

InChI=1S/C11H10ClN3O/c12-9-3-1-2-8(4-9)5-11(16)15-10-6-13-14-7-10/h1-4,6-7H,5H2,(H,13,14)(H,15,16)

InChIKey:

SDKQWVALTYIIDW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)CC(=O)Nc2c[nH]nc2
ACDLabs 12.01	O=C(Cc1cccc(Cl)c1)Nc1c[NH]nc1
CACTVS 3.385	Clc1cccc(CC(=O)Nc2c[nH]nc2)c1

Name:

2-(3-chlorophenyl)-N-(1H-pyrazol-4-yl)acetamide

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).