BioLiP

PDB

BioLiP

PDB CCD ID:

KH6

Number of entries in BioLiP:

Chemical formula:

C24 H21 N7 O3

InChI:

InChI=1S/C24H21N7O3/c1-29-22(18(13-26-29)24(33)30-7-9-34-10-8-30)23(32)28-19-11-21-27-20(16-5-3-2-4-6-16)15-31(21)14-17(19)12-25/h2-6,11,13-15H,7-10H2,1H3,(H,28,32)

InChIKey:

XPAANSYBDVANMN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1C#N)c1ccccc1)N1CCOCC1
CACTVS 3.385	Cn1ncc(C(=O)N2CCOCC2)c1C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)N2CCOCC2)C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5

Name:

N-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrazole-5-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).