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BioLiP

PDB CCD ID: TC8
Number of entries in BioLiP: 1
Chemical formula: C15 H10 F2 N2 O S
InChI: InChI=1S/C15H10F2N2OS/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3
InChIKey: BFNBJSXMXXQLAW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CSC1=Nc2ccccc2C(=O)N1c3c(F)cccc3F
ACDLabs 10.04Fc3cccc(F)c3N1C(=O)c2c(N=C1SC)cccc2
OpenEye OEToolkits 1.5.0CSC1=Nc2ccccc2C(=O)N1c3c(cccc3F)F
Name:3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one;
3-(2,6-difluorophenyl)-2-(methylsulfanyl)quinazolin-4(3H)-one
ChEMBL: CHEMBL1236215
DrugBank: DB08602
ZINC: ZINC000039259369
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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