BioLiP

PDB

BioLiP

PDB CCD ID:

KA5

Number of entries in BioLiP:

Chemical formula:

C17 H18 Cl N5 O2

InChI:

InChI=1S/C17H18ClN5O2/c1-24-10-3-6-13(25-2)9(7-10)8-21-12-5-4-11-14(15(12)18)16(19)23-17(20)22-11/h3-7,21H,8H2,1-2H3,(H4,19,20,22,23)

InChIKey:

ZQYDKYDSKVGDJP-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	Clc2c1c(nc(nc1N)N)ccc2NCc3cc(OC)ccc3OC
OpenEye OEToolkits 1.7.0	COc1ccc(c(c1)CNc2ccc3c(c2Cl)c(nc(n3)N)N)OC
CACTVS 3.352	COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2Cl)c1

Name:

5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-triamine

ChEMBL:

CHEMBL138060

ZINC:

ZINC000003814851

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).