Chemical Components in the PDB

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FFB : Summary

Code

FFB

One-letter code

X

Molecule name

N-(2,3,4,5,6-PENTAFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(pentafluorophenyl)methyl]-4-sulfamoylbenzamide
OpenEye OEToolkits 1.7.6 N-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]methyl]-4-sulfamoyl-benzamide

Formula

C14 H9 F5 N2 O3 S

Formal charge

0

Molecular weight

380.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1C(=O)NCc2c(c(c(c(c2F)F)F)F)F)S(N)(=O)=O
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2c(F)c(F)c(F)c(F)c2F
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)NCc2c(c(c(c(c2F)F)F)F)F)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2c(F)c(F)c(F)c(F)c2F
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)NCc2c(c(c(c(c2F)F)F)F)F)S(=O)(=O)N

IUPAC InChI

InChI=1S/C14H9F5N2O3S/c15-9-8(10(16)12(18)13(19)11(9)17)5-21-14(22)6-1-3-7(4-2-6)25(20,23)24/h1-4H,5H2,(H,21,22)(H2,20,23,24)

IUPAC InChI key

LRKSHOLYETXPGY-UHFFFAOYSA-N
FFB

wwPDB Information

Atom count

34 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-10-30

Last modified at

2018-04-18

Status

Released

Obsoleted

Not Assigned