BioLiP

PDB

BioLiP

PDB CCD ID:

PKW

Number of entries in BioLiP:

Chemical formula:

C17 H15 Cl N4 O2

InChI:

InChI=1S/C17H15ClN4O2/c1-22-9-20-13-7-19-8-14(16(13)22)21-17(23)11-4-5-24-15-3-2-10(18)6-12(11)15/h2-3,6-9,11H,4-5H2,1H3,(H,21,23)/t11-/m1/s1

InChIKey:

BKYVVDKZFPPWFC-LLVKDONJSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cn1cnc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c12
OpenEye OEToolkits 2.0.7	Cn1cnc2c1c(cnc2)NC(=O)C3CCOc4c3cc(cc4)Cl
OpenEye OEToolkits 2.0.7	Cn1cnc2c1c(cnc2)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl
CACTVS 3.385	Cn1cnc2cncc(NC(=O)[CH]3CCOc4ccc(Cl)cc34)c12
CACTVS 3.385	Cn1cnc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc34)c12

Name:

(4R)-6-chloro-N-(1-methyl-1H-imidazo[4,5-c]pyridin-7-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide

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).