Chemical Components in the PDB

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CSN : Summary

Code

CSN

One-letter code

X

Molecule name

N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 2-hydroxy-5-nitrophenyl hydrogen sulfate
OpenEye OEToolkits 1.5.0 (2-hydroxy-5-nitro-phenyl) hydrogen sulfate

Formula

C6 H5 N O7 S

Formal charge

0

Molecular weight

235.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Oc1cc(ccc1O)[N+]([O-])=O)O
SMILES CACTVS 3.341 Oc1ccc(cc1O[S](O)(=O)=O)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1[N+](=O)[O-])OS(=O)(=O)O)O
Canonical SMILES CACTVS 3.341 Oc1ccc(cc1O[S](O)(=O)=O)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1[N+](=O)[O-])OS(=O)(=O)O)O

IUPAC InChI

InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)

IUPAC InChI key

XMCCOOONGGUOLA-UHFFFAOYSA-N
CSN

wwPDB Information

Atom count

20 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-05-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned