BioLiP

PDB

BioLiP

PDB CCD ID:

5DR

Number of entries in BioLiP:

Chemical formula:

C22 H22 N4 O

InChI:

InChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26)

InChIKey:

LBQMRSNKEUNXMT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccccc3
ACDLabs 12.01	n3c(c(C#CCc2cc(c1ccccc1)ccc2OC)c(nc3N)N)CC
CACTVS 3.370	CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccccc3

Name:

6-ethyl-5-[3-(4-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine

ChEMBL:

CHEMBL1270533

ZINC:

ZINC000064528196

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).