BioLiP

PDB

BioLiP

PDB CCD ID:

IF5

Number of entries in BioLiP:

Chemical formula:

C22 H19 N7 O

InChI:

InChI=1S/C22H19N7O/c30-22(28-20-10-11-25-29(20)17-4-2-1-3-5-17)21-19(26-16-12-23-14-24-13-16)9-8-18(27-21)15-6-7-15/h1-5,8-15,26H,6-7H2,(H,28,30)

InChIKey:

NDIGSJHLVCILCU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1ccnn1c1ccccc1)c1nc(ccc1Nc1cncnc1)C1CC1
CACTVS 3.385	O=C(Nc1ccnn1c2ccccc2)c3nc(ccc3Nc4cncnc4)C5CC5
OpenEye OEToolkits 2.0.7	c1ccc(cc1)n2c(ccn2)NC(=O)c3c(ccc(n3)C4CC4)Nc5cncnc5

Name:

6-cyclopropyl-N-(1-phenyl-1H-pyrazol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-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).