Chemical Components in the PDB

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TC8 : Summary

Code

TC8

One-letter code

X

Molecule name

3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(2,6-difluorophenyl)-2-(methylsulfanyl)quinazolin-4(3H)-one
OpenEye OEToolkits 1.5.0 3-(2,6-difluorophenyl)-2-methylsulfanyl-quinazolin-4-one

Formula

C15 H10 F2 N2 O S

Formal charge

0

Molecular weight

304.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc3cccc(F)c3N1C(=O)c2c(N=C1SC)cccc2
SMILES CACTVS 3.341 CSC1=Nc2ccccc2C(=O)N1c3c(F)cccc3F
SMILES OpenEye OEToolkits 1.5.0 CSC1=Nc2ccccc2C(=O)N1c3c(cccc3F)F
Canonical SMILES CACTVS 3.341 CSC1=Nc2ccccc2C(=O)N1c3c(F)cccc3F
Canonical SMILES OpenEye OEToolkits 1.5.0 CSC1=Nc2ccccc2C(=O)N1c3c(cccc3F)F

IUPAC 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

IUPAC InChI key

BFNBJSXMXXQLAW-UHFFFAOYSA-N
TC8

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-03

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned