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- ChemComp-ORI: 4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: ORI
NameName: 4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
Synonyms: Orange I

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Chemical information

Composition
Formula: C16H12N2O4S / Number of atoms: 35 / Formula weight: 328.342 / Formal charge: 0
Others

3w79

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ORI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W79
History
Create componentMar 12, 2013
Initial releaseFeb 12, 2014
Modify synonymsMar 1, 2021
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 12.01O=S(=O)(O)c3ccc(/N=N/c2c1ccccc1c(O)cc2)cc3
CACTVS 3.370Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(ccc2O)N=Nc3ccc(cc3)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.370Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(ccc2O)/N=N/c3ccc(cc3)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17+

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InChIKey

InChI 1.03PURJGKXXWJKIQR-ISLYRVAYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
OpenEye OEToolkits 1.7.64-[(E)-(4-oxidanylnaphthalen-1-yl)diazenyl]benzenesulfonic acid

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PDB entries

Showing all 1 items

PDB-3w79:
Crystal Structure of azoreductase AzrC in complex with sulfone-modified azo dye Orange I

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