Chemical Components in the PDB

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F16 : Summary

Code

F16

One-letter code

X

Molecule name

5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-(3-hydroxyphenyl)isothiazol-3(2H)-one 1,1-dioxide
OpenEye OEToolkits 1.5.0 5-(3-hydroxyphenyl)-1,1-dioxo-1,2-thiazol-3-one

Formula

C9 H7 N O4 S

Formal charge

0

Molecular weight

225.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2C=C(c1cccc(O)c1)S(=O)(=O)N2
SMILES CACTVS 3.341 Oc1cccc(c1)C2=CC(=O)N[S]2(=O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)O)C2=CC(=O)NS2(=O)=O
Canonical SMILES CACTVS 3.341 Oc1cccc(c1)C2=CC(=O)N[S]2(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)O)C2=CC(=O)NS2(=O)=O

IUPAC InChI

InChI=1S/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)

IUPAC InChI key

FJABEDRGNJSWCC-UHFFFAOYSA-N
F16

wwPDB Information

Atom count

22 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned