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- ChemComp-4NS: 4-nitrophenyl sulfate -

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Basic information

EntryDatabase: PDB chemical components / ID: 4NS
NameName: 4-nitrophenyl sulfate / Synonyms: 4-nitrophenyl hydrogen sulfate

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Chemical information

Composition
Formula: C6H5NO6S / Number of atoms: 19 / Formula weight: 219.172 / Formal charge: 0
Others

2zyu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4NS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZYU
History
Create componentFeb 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / Metabolights / NMRShiftDB / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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)(Oc1ccc(cc1)[N+]([O-])=O)O
CACTVS 3.341O[S](=O)(=O)Oc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.341O[S](=O)(=O)Oc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)

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InChIKey

InChI 1.03JBGHTSSFSSUKLR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-nitrophenyl hydrogen sulfate
OpenEye OEToolkits 1.5.0(4-nitrophenyl) hydrogen sulfate

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PDB entries

Showing all 3 items

PDB-2zyu:
Crystal structure of mouse cytosolic sulfotransferase mSULT1D1 complex with PAPS and p-nitrophenyl sulfate

PDB-4p05:
Bacterial arylsulfate sulfotransferase (ASST) H436N mutant with 4-nitrophenyl sulfate (PNS) in the active site

PDB-8xjq:
Crystal structure of a sulfotransferase S4 in complex with PAP and PNPS

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