BioLiP

PDB

BioLiP

PDB CCD ID:

DVF

Number of entries in BioLiP:

Chemical formula:

C22 H23 N5

InChI:

InChI=1S/C22H23N5/c1-15(2)17-9-4-5-10-18(17)21-25-19-11-13-27(3)20(19)22(26-21)24-14-16-8-6-7-12-23-16/h4-13,15H,14H2,1-3H3,(H,24,25,26)

InChIKey:

XIEZMAUGHWKZDR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1ccccc1c2nc(NCc3ccccn3)c4n(C)ccc4n2
OpenEye OEToolkits 2.0.7	CC(C)c1ccccc1c2nc3ccn(c3c(n2)NCc4ccccn4)C

Name:

5-methyl-2-(2-propan-2-ylphenyl)-~{N}-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine

ChEMBL:

CHEMBL5085734

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).