Chemical Components in the PDB

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8TM : Summary

Code

8TM

One-letter code

X

Molecule name

N-[4-(TRIFLUOROMETHYLSULFANYL)PHENYL]QUINAZOLIN-4-AMINE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 N-[4-(trifluoromethylsulfanyl)phenyl]quinazolin-4-amine

Formula

C15 H10 F3 N3 S

Formal charge

0

Molecular weight

321.32 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)Sc1ccc(Nc2ncnc3ccccc23)cc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(ncn2)Nc3ccc(cc3)SC(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)Sc1ccc(Nc2ncnc3ccccc23)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(ncn2)Nc3ccc(cc3)SC(F)(F)F

IUPAC InChI

InChI=1S/C15H10F3N3S/c16-15(17,18)22-11-7-5-10(6-8-11)21-14-12-3-1-2-4-13(12)19-9-20-14/h1-9H,(H,19,20,21)

IUPAC InChI key

PZIHZHOJKADIKG-UHFFFAOYSA-N
8TM

wwPDB Information

Atom count

32 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-08

Last modified at

2015-05-08

Status

Released

Obsoleted

Not Assigned