Chemical Components in the PDB

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2O8 : Summary

Code

2O8

One-letter code

X

Molecule name

4-[(trifluoromethyl)sulfanyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(trifluoromethyl)sulfanyl]benzamide
OpenEye OEToolkits 1.7.6 4-(trifluoromethylsulfanyl)benzamide

Formula

C8 H6 F3 N O S

Formal charge

0

Molecular weight

221.2 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)Sc1ccc(cc1)C(=O)N
SMILES CACTVS 3.385 NC(=O)c1ccc(SC(F)(F)F)cc1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)N)SC(F)(F)F
Canonical SMILES CACTVS 3.385 NC(=O)c1ccc(SC(F)(F)F)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)N)SC(F)(F)F

IUPAC InChI

InChI=1S/C8H6F3NOS/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)

IUPAC InChI key

ILYWYSLTZOUSID-UHFFFAOYSA-N
2O8

wwPDB Information

Atom count

20 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-13

Last modified at

2014-05-09

Status

Released

Obsoleted

Not Assigned