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- ChemComp-05G: 6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]napht... -

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Basic information

EntryDatabase: PDB chemical components / ID: 05G
NameName: 6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

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Chemical information

Composition
Formula: C18H16N2O8S2 / Number of atoms: 46 / Formula weight: 452.458 / Formal charge: 0
Others

7n2w

Type: non-polymer / PDB classification: HETAIN / Three letter code: 05G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7N2W
History
Create componentJun 1, 2021
Initial releaseJun 1, 2022
External linksUniChem / ChemSpider / ChEMBL / CompTox / HMDB / Nikkaji / 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 12.01Cc1cc(/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)O)c(cc1S(O)(=O)=O)OC
CACTVS 3.385COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)[S](O)(=O)=O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1S(=O)(=O)O)OC)N=Nc2c3ccc(cc3ccc2O)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)[S](O)(=O)=O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1S(=O)(=O)O)OC)/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+

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InChIKey

InChI 1.03UQWIHFJXDRNUDP-FMQUCBEESA-N

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SYSTEMATIC NAME

ACDLabs 12.016-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
OpenEye OEToolkits 2.0.75-[(~{E})-(2-methoxy-5-methyl-4-sulfo-phenyl)diazenyl]-6-oxidanyl-naphthalene-2-sulfonic acid

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PDB entries

Showing all 1 items

PDB-7n2w:
The crystal structure of an FMN-dependent NADH-azoreductase, AzoA in complex with Red 40

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