Chemical Components in the PDB

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B4S : Summary

Code

B4S

One-letter code

X

Molecule name

3'-fluoro-4'-(trifluoromethyl)biphenyl-4-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3'-fluoro-4'-(trifluoromethyl)biphenyl-4-sulfonamide
OpenEye OEToolkits 1.7.6 4-[3-fluoranyl-4-(trifluoromethyl)phenyl]benzenesulfonamide

Formula

C13 H9 F4 N O2 S

Formal charge

0

Molecular weight

319.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c2ccc(c1ccc(c(F)c1)C(F)(F)F)cc2
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)c2ccc(c(F)c2)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2ccc(c(c2)F)C(F)(F)F)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)c2ccc(c(F)c2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2ccc(c(c2)F)C(F)(F)F)S(=O)(=O)N

IUPAC InChI

InChI=1S/C13H9F4NO2S/c14-12-7-9(3-6-11(12)13(15,16)17)8-1-4-10(5-2-8)21(18,19)20/h1-7H,(H2,18,19,20)

IUPAC InChI key

UEPKMFLFRNDVAW-UHFFFAOYSA-N
B4S

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-16

Last modified at

2015-01-16

Status

Released

Obsoleted

Not Assigned