BioLiP

PDB

BioLiP

PDB CCD ID:

DQ3

Number of entries in BioLiP:

Chemical formula:

C19 H19 Cl N4 O

InChI:

InChI=1S/C19H19ClN4O/c20-14-7-4-6-13(12-14)17-16(23-19(22)24-18(17)21)10-5-11-25-15-8-2-1-3-9-15/h1-4,6-9,12H,5,10-11H2,(H4,21,22,23,24)

InChIKey:

XMRJZVVWOPBOKP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)OCCCc2c(c(nc(n2)N)N)c3cccc(c3)Cl
CACTVS 3.385	Nc1nc(N)c(c(CCCOc2ccccc2)n1)c3cccc(Cl)c3

Name:

5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine

ChEMBL:

CHEMBL4594905

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).