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BioLiP

PDB CCD ID: MSQ
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.341COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)SC
ACDLabs 10.04n2c1c(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, Peter L 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).
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