BioLiP

PDB

BioLiP

PDB CCD ID:

OG0

Number of entries in BioLiP:

Chemical formula:

C22 H26 N6 O2

InChI:

InChI=1S/C22H26N6O2/c1-23-20(29)14-8-10-16(11-9-14)25-22-24-13-15-12-18(21(30)27(2)3)28(19(15)26-22)17-6-4-5-7-17/h8-13,17H,4-7H2,1-3H3,(H,23,29)(H,24,25,26)

InChIKey:

XIUNGGKWWZDBSL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)c1ccc(cc1)Nc2ncc3cc(n(c3n2)C4CCCC4)C(=O)N(C)C
ACDLabs 12.01	CNC(=O)c1ccc(cc1)Nc1ncc2cc(C(=O)N(C)C)n(c2n1)C1CCCC1
CACTVS 3.385	CNC(=O)c1ccc(Nc2ncc3cc(n(C4CCCC4)c3n2)C(=O)N(C)C)cc1

Name:

7-cyclopentyl-N,N-dimethyl-2-[4-(methylcarbamoyl)anilino]-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).