BioLiP

PDB

BioLiP

PDB CCD ID:

MJR

Number of entries in BioLiP:

Chemical formula:

C12 H12 Cl N3 O

InChI:

InChI=1S/C12H12ClN3O/c1-8-11(7-14-16-8)15-12(17)6-9-3-2-4-10(13)5-9/h2-5,7H,6H2,1H3,(H,14,16)(H,15,17)

InChIKey:

YSMRCXUJRFLNNU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c[nH]n1)NC(=O)Cc2cccc(c2)Cl
ACDLabs 12.01	O=C(Nc1c[NH]nc1C)Cc1cccc(Cl)c1
CACTVS 3.385	Cc1n[nH]cc1NC(=O)Cc2cccc(Cl)c2

Name:

2-(3-chlorophenyl)-N-(3-methyl-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).