BioLiP

PDB

BioLiP

PDB CCD ID:

A1L2T

Number of entries in BioLiP:

Chemical formula:

C20 H17 N5 O2

InChI:

InChI=1S/C20H17N5O2/c21-20-24-16(13-2-1-3-15-14(13)6-7-22-15)9-19(25-20)23-10-12-4-5-17-18(8-12)27-11-26-17/h1-9,22H,10-11H2,(H3,21,23,24,25)

InChIKey:

SPALQHNRNFKUDI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc(NCc2ccc3OCOc3c2)cc(n1)c4cccc5[nH]ccc45
OpenEye OEToolkits 2.0.7	c1cc(c2cc[nH]c2c1)c3cc(nc(n3)N)NCc4ccc5c(c4)OCO5

Name:

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