BioLiP

PDB

BioLiP

PDB CCD ID:

KQZ

Number of entries in BioLiP:

Chemical formula:

C13 H13 N5

InChI:

InChI=1S/C13H13N5/c1-18(2)13-15-7-5-11(17-13)10-8-16-12-9(10)4-3-6-14-12/h3-8H,1-2H3,(H,14,16)

InChIKey:

JQRPUUYNOCHMQZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)c1nccc(n1)c2c[nH]c3ncccc23
OpenEye OEToolkits 2.0.7	CN(C)c1nccc(n1)c2c[nH]c3c2cccn3

Name:

~{N},~{N}-dimethyl-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

ChEMBL:

CHEMBL4852953

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).