BioLiP

PDB

BioLiP

PDB CCD ID:

MSQ

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O2 S

InChI:

InChI=1S/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20)

InChIKey:

FUSDVOSGGMBSMK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC
OpenEye OEToolkits 1.5.0	COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)SC
ACDLabs 10.04	n2c1c(cc(OC)c(OC)c1)c(nc2)Nc3cccc(SC)c3

Name:

4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE

ChEMBL:

CHEMBL29641

DrugBank:

DB02984

ZINC:

ZINC000002046959

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).