BioLiP

PDB

BioLiP

PDB CCD ID:

A1CZZ

Number of entries in BioLiP:

Chemical formula:

C17 H21 N7 O

InChI:

InChI=1S/C17H21N7O/c1-11(2)25-14-7-16(22-15-5-6-19-17(18-3)23-15)20-9-13(14)12-8-21-24(4)10-12/h5-11H,1-4H3,(H2,18,19,20,22,23)

InChIKey:

WFXKRZUINNMXEP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1nccc(Nc2cc(OC(C)C)c(cn2)c3cnn(C)c3)n1
ACDLabs 14.52	Cn1cc(cn1)c1cnc(Nc2ccnc(NC)n2)cc1OC(C)C
OpenEye OEToolkits 3.1.0.0	CC(C)Oc1cc(ncc1c2cnn(c2)C)Nc3ccnc(n3)NC

Name:

N~2~-methyl-N~4~-{(5P)-5-(1-methyl-1H-pyrazol-4-yl)-4-[(propan-2-yl)oxy]pyridin-2-yl}pyrimidine-2,4-diamine

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).