BioLiP

PDB

BioLiP

PDB CCD ID:

B6I

Number of entries in BioLiP:

Chemical formula:

C21 H28 N8 O

InChI:

InChI=1S/C21H28N8O/c1-21(7-8-21)26-18-17-16(6-11-28(3)19(17)30)24-20(25-18)23-14-12-22-29(13-14)15-4-9-27(2)10-5-15/h6,11-13,15H,4-5,7-10H2,1-3H3,(H2,23,24,25,26)

InChIKey:

AIAGZIFHIUIDFP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CC1)Nc2c3c(nc(n2)Nc4cnn(c4)C5CCN(CC5)C)C=CN(C3=O)C
CACTVS 3.385	CN1CCC(CC1)n2cc(Nc3nc(NC4(C)CC4)c5C(=O)N(C)C=Cc5n3)cn2

Name:

6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one

ChEMBL:

CHEMBL5174529

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).