BioLiP

PDB

BioLiP

PDB CCD ID:

9DR

Number of entries in BioLiP:

Chemical formula:

C21 H21 N5 O

InChI:

InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)

InChIKey:

COHGVYNMDPBQFR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n3c(c(C#CCc2cc(c1ccncc1)cc(OC)c2)c(nc3N)N)CC
CACTVS 3.370	CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccncc3
OpenEye OEToolkits 1.7.2	CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccncc3

Name:

6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine

ChEMBL:

CHEMBL3219804

ZINC:

ZINC000095921194

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).