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- ChemComp-CSN: N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM -

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Basic information

EntryDatabase: PDB chemical components / ID: CSN
NameName: N,4-dihydroxy-N-oxo-3-(sulfooxy)benzenaminium

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Chemical information

Composition
Formula: C6H5NO7S / Number of atoms: 20 / Formula weight: 235.171 / Formal charge: 0
Others

1e2s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CSN / Model coordinates PDB-ID: 1E2S
History
Create componentMay 25, 2000
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(cc1O[S](O)(=O)=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])OS(=O)(=O)O)O

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03XMCCOOONGGUOLA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-hydroxy-5-nitrophenyl hydrogen sulfate
OpenEye OEToolkits 1.5.0(2-hydroxy-5-nitro-phenyl) hydrogen sulfate

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PDB entries

Showing all 4 items

PDB-1e2s:
Crystal structure of an Arylsulfatase A mutant C69A

PDB-1pa9:
Yersinia Protein-Tyrosine Phosphatase complexed with pNCS (Yop51,Pasteurella X,Ptpase,Yop51delta162) (Catalytic Domain, Residues 163-468) Mutant With Cys 235 Replaced By Arg (C235r)

PDB-3s3k:
Crystal structure of the catalytic domain of PTP10D from Drosophila melanogaster with a small molecular inhibitor para-NitroCatechol Sulphate

PDB-3u96:
Crystal Structure of YopHQ357F(Catalytic Domain, Residues 163-468) in complex with pNCS

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