BioLiP

PDB

BioLiP

PDB CCD ID:

4ZB

Number of entries in BioLiP:

Chemical formula:

C20 H26 N8 O

InChI:

InChI=1S/C20H26N8O/c1-12(2)28-13(3)24-14-10-23-17(9-15(14)28)25-16-5-7-22-19(26-16)27-8-6-20(4,11-27)18(21)29/h5,7,9-10,12H,6,8,11H2,1-4H3,(H2,21,29)(H,22,23,25,26)/t20-/m1/s1

InChIKey:

WPZKCOGUAMITHT-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CC[C@@](C4)(C)C(=O)N
ACDLabs 12.01	c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(C(=O)N)(C4)C
OpenEye OEToolkits 1.9.2	Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(C4)(C)C(=O)N
CACTVS 3.385	CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)N4CC[C](C)(C4)C(N)=O)cc12
CACTVS 3.385	CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)N4CC[C@](C)(C4)C(N)=O)cc12

Name:

(3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide

ZINC:

ZINC000222725385

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).