BioLiP

PDB

BioLiP

PDB CCD ID:

IQ3

Number of entries in BioLiP:

Chemical formula:

C23 H23 N7 O2

InChI:

InChI=1S/C23H23N7O2/c31-22(29-20-13-24-8-7-17(20)23(32)30-9-1-2-10-30)21-19(27-16-11-25-14-26-12-16)6-5-18(28-21)15-3-4-15/h5-8,11-15,27H,1-4,9-10H2,(H,29,31)

InChIKey:

UZYSPHDFZZFZPA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(Nc1cnccc1C(=O)N2CCCC2)c3nc(ccc3Nc4cncnc4)C5CC5
ACDLabs 12.01	O=C(c1ccncc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)N1CCCC1
OpenEye OEToolkits 2.0.7	c1cc(nc(c1Nc2cncnc2)C(=O)Nc3cnccc3C(=O)N4CCCC4)C5CC5

Name:

6-cyclopropyl-3-[(pyrimidin-5-yl)amino]-N-[4-(pyrrolidine-1-carbonyl)pyridin-3-yl]pyridine-2-carboxamide

ChEMBL:

CHEMBL3685449

ZINC:

ZINC000169701675

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).