Chemical Components in the PDB

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CG3 : Summary

Code

CG3

One-letter code

X

Molecule name

HYDROXY(2-HYDROXYPHENYL)OXOAMMONIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 hydroxy(2-hydroxyphenyl)oxoammonium
OpenEye OEToolkits 1.6.1 hydroxy-(2-hydroxyphenyl)-oxo-azanium

Formula

C6 H6 N O3

Formal charge

1

Molecular weight

140.117 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=[N+](O)c1ccccc1O
SMILES CACTVS 3.352 Oc1ccccc1[N+](O)=O
SMILES OpenEye OEToolkits 1.6.1 c1ccc(c(c1)[N+](=O)O)O
Canonical SMILES CACTVS 3.352 Oc1ccccc1[N+](O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc(c(c1)[N+](=O)O)O

IUPAC InChI

InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H-,8,9,10)/p+1

IUPAC InChI key

CQQWRROYUSGJIU-UHFFFAOYSA-O
CG3

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned