Chemical Components in the PDB

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1QV : Summary

Code

1QV

One-letter code

X

Molecule name

4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4,5,6,7-tetrafluoro-1,3-benzothiazole-2-sulfonamide
OpenEye OEToolkits 1.7.6 4,5,6,7-tetrakis(fluoranyl)-1,3-benzothiazole-2-sulfonamide

Formula

C7 H2 F4 N2 O2 S2

Formal charge

0

Molecular weight

286.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1nc2c(F)c(F)c(F)c(F)c2s1)N
SMILES CACTVS 3.370 N[S](=O)(=O)c1sc2c(F)c(F)c(F)c(F)c2n1
SMILES OpenEye OEToolkits 1.7.6 c12c(c(c(c(c1sc(n2)S(=O)(=O)N)F)F)F)F
Canonical SMILES CACTVS 3.370 N[S](=O)(=O)c1sc2c(F)c(F)c(F)c(F)c2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 c12c(c(c(c(c1sc(n2)S(=O)(=O)N)F)F)F)F

IUPAC InChI

InChI=1S/C7H2F4N2O2S2/c8-1-2(9)4(11)6-5(3(1)10)13-7(16-6)17(12,14)15/h(H2,12,14,15)

IUPAC InChI key

LKDBBZQZZJMNJW-UHFFFAOYSA-N
1QV

wwPDB Information

Atom count

19 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-30

Last modified at

2013-07-05

Status

Released

Obsoleted

Not Assigned