BioLiP

PDB

BioLiP

PDB CCD ID:

R1U

Number of entries in BioLiP:

Chemical formula:

C15 H13 Cl N4 O

InChI:

InChI=1S/C15H13ClN4O/c1-20-15-11(8-18-20)7-17-9-13(15)19-14(21)6-10-3-2-4-12(16)5-10/h2-5,7-9H,6H2,1H3,(H,19,21)

InChIKey:

YMBXBLIFBSFTRM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1
ACDLabs 12.01	Clc1cccc(c1)CC(=O)Nc1cncc2cnn(C)c12
CACTVS 3.385	Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

Name:

2-(3-chlorophenyl)-N-(1-methyl-1H-pyrazolo[4,3-c]pyridin-7-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).