BioLiP

PDB

BioLiP

PDB CCD ID:

NJ6

Number of entries in BioLiP:

Chemical formula:

C20 H30 N6 O

InChI:

InChI=1S/C20H30N6O/c1-25(2)19(27)17-11-13-12-22-20(23-15-9-7-14(21)8-10-15)24-18(13)26(17)16-5-3-4-6-16/h11-12,14-16H,3-10,21H2,1-2H3,(H,22,23,24)/t14-,15-

InChIKey:

HZJPJDOVXYTUTI-SHTZXODSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](N)CC3)nc2n1C4CCCC4
OpenEye OEToolkits 2.0.7	CN(C)C(=O)c1cc2cnc(nc2n1C3CCCC3)NC4CCC(CC4)N
CACTVS 3.385	CN(C)C(=O)c1cc2cnc(N[CH]3CC[CH](N)CC3)nc2n1C4CCCC4

Name:

2-[(4-azanylcyclohexyl)amino]-7-cyclopentyl-~{N},~{N}-dimethyl-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).