BioLiP

PDB

BioLiP

PDB CCD ID:

OGR

Number of entries in BioLiP:

Chemical formula:

C21 H25 N7 O2

InChI:

InChI=1S/C21H25N7O2/c1-22-19(29)13-8-9-17(23-11-13)25-21-24-12-14-10-16(20(30)27(2)3)28(18(14)26-21)15-6-4-5-7-15/h8-12,15H,4-7H2,1-3H3,(H,22,29)(H,23,24,25,26)

InChIKey:

ZWAGHYMVHPAUMT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1ccc(Nc2ncc3cc(n(C4CCCC4)c3n2)C(=O)N(C)C)nc1
ACDLabs 12.01	CNC(=O)c1ccc(nc1)Nc1ncc2cc(C(=O)N(C)C)n(c2n1)C1CCCC1
OpenEye OEToolkits 2.0.7	CNC(=O)c1ccc(nc1)Nc2ncc3cc(n(c3n2)C4CCCC4)C(=O)N(C)C

Name:

7-cyclopentyl-N,N-dimethyl-2-{[5-(methylcarbamoyl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-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).