Chemical Components in the PDB

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FF3 : Summary

Code

FF3

One-letter code

X

Molecule name

1-(5-AMINO-1,3,4-THIADIAZOL-2-YL)-1,1-DIFLUOROMETHANESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(5-amino-1,3,4-thiadiazol-2-yl)-1,1-difluoromethanesulfonamide
OpenEye OEToolkits 1.5.0 (5-amino-1,3,4-thiadiazol-2-yl)-difluoro-methanesulfonamide

Formula

C3 H4 F2 N4 O2 S2

Formal charge

0

Molecular weight

230.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N)C(F)(F)c1nnc(s1)N
SMILES CACTVS 3.341 Nc1sc(nn1)C(F)(F)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 c1(nnc(s1)N)C(F)(F)S(=O)(=O)N
Canonical SMILES CACTVS 3.341 Nc1sc(nn1)C(F)(F)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1(nnc(s1)N)C(F)(F)S(=O)(=O)N

IUPAC InChI

InChI=1S/C3H4F2N4O2S2/c4-3(5,13(7,10)11)1-8-9-2(6)12-1/h(H2,6,9)(H2,7,10,11)

IUPAC InChI key

XGFIHSGMBUMCQS-UHFFFAOYSA-N
FF3

wwPDB Information

Atom count

17 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned