BioLiP

PDB

BioLiP

PDB CCD ID:

8FY

Number of entries in BioLiP:

Chemical formula:

C21 H18 N8

InChI:

InChI=1S/C21H18N8/c1-22-21-28-19-18(20(29-21)27-12-17-24-8-3-9-25-17)15(11-26-19)13-5-6-16-14(10-13)4-2-7-23-16/h2-11H,12H2,1H3,(H3,22,26,27,28,29)

InChIKey:

PMWVYONICYRLNY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2(c1c(cnc1nc(NC)n2)c4ccc3ncccc3c4)NCc5ncccn5
OpenEye OEToolkits 2.0.6	CNc1nc2c(c(c[nH]2)c3ccc4c(c3)cccn4)c(n1)NCc5ncccn5
CACTVS 3.385	CNc1nc(NCc2ncccn2)c3c([nH]cc3c4ccc5ncccc5c4)n1

Name:

N~2~-methyl-N~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

ChEMBL:

CHEMBL4797564

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).