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- ChemComp-QV7: 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl}d... -

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Basic information

EntryDatabase: PDB chemical components / ID: QV7
NameName: 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2,7-disulfonic acid
Synonyms: Ponceau S

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Chemical information

Composition
Formula: C22H16N4O13S4 / Number of atoms: 59 / Formula weight: 672.641 / Formal charge: 0
Others

3qv7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QV7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QV7
History
Create componentMar 1, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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)c4ccc(/N=N/c3ccc(/N=N/c2c1c(cc(cc1)S(=O)(=O)O)cc(c2O)S(=O)(=O)O)c(c3)S(=O)(=O)O)cc4
CACTVS 3.370Oc1c(cc2cc(ccc2c1N=Nc3ccc(cc3[S](O)(=O)=O)N=Nc4ccc(cc4)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O
OpenEye OEToolkits 1.7.0c1cc(ccc1N=Nc2ccc(c(c2)S(=O)(=O)O)N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.370Oc1c(cc2cc(ccc2c1N=Nc3ccc(cc3[S](O)(=O)=O)N=Nc4ccc(cc4)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O
OpenEye OEToolkits 1.7.0c1cc(ccc1/N=N/c2ccc(c(c2)S(=O)(=O)O)/N=N/c3c4ccc(cc4cc(c3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C22H16N4O13S4/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/b24-23+,26-25+

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InChIKey

InChI 1.03KMNTUASVUKNVJS-QSZPNPOGSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2,7-disulfonic acid
OpenEye OEToolkits 1.7.03-hydroxy-4-[(E)-[2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid

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PDB entries

Showing all 2 items

PDB-3qv7:
Crystal structure of Leishmania mexicana pyruvate kinase(LmPYK)in complex with ponceau S and acid blue 25.

PDB-3qv9:
Crystal structure of Trypanosoma cruzi pyruvate kinase(TcPYK)in complex with ponceau S.

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