BioLiP

PDB

BioLiP

PDB CCD ID:

YJV

Number of entries in BioLiP:

Chemical formula:

C15 H13 Cl N4 O2

InChI:

InChI=1S/C15H13ClN4O2/c1-19-6-4-13-10(15(19)22)3-7-20(13)9-14(21)18-12-2-5-17-8-11(12)16/h2-8H,9H2,1H3,(H,17,18,21)

InChIKey:

HIQOPYVKOWIEFP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C=Cc2n(CC(=O)Nc3ccncc3Cl)ccc2C1=O
ACDLabs 12.01	Clc1cnccc1NC(=O)Cn1ccc2c1C=CN(C)C2=O
OpenEye OEToolkits 2.0.7	CN1C=Cc2c(ccn2CC(=O)Nc3ccncc3Cl)C1=O

Name:

N-(3-chloropyridin-4-yl)-2-(5-methyl-4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)acetamide

ChEMBL:

CHEMBL5288879

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).