BioLiP

PDB

BioLiP

PDB CCD ID:

USI

Number of entries in BioLiP:

Chemical formula:

C20 H19 N5 O

InChI:

InChI=1S/C20H19N5O/c1-26-16-4-2-3-14(10-16)18-11-19(25-20(21)24-18)23-12-13-5-6-17-15(9-13)7-8-22-17/h2-11,22H,12H2,1H3,(H3,21,23,24,25)

InChIKey:

DOZCEYNDPGHGAV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cccc(c1)c2cc(nc(n2)N)NCc3ccc4c(c3)cc[nH]4
CACTVS 3.385	COc1cccc(c1)c2cc(NCc3ccc4[nH]ccc4c3)nc(N)n2

Name:

~{N}4-(1~{H}-indol-5-ylmethyl)-6-(3-methoxyphenyl)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).