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- ChemComp-6AN: 6-[(1E)-CYCLOHEXA-2,4-DIEN-1-YLIDENEAMINO]NAPHTHALENE-2-SULFONATE -

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Basic information

EntryDatabase: PDB chemical components / ID: 6AN
NameName: 6-[(1E)-cyclohexa-2,4-dien-1-ylideneamino]naphthalene-2-sulfonate
Synonyms: 2-ANILINONAPHTHALENE-6-SULFONIC ACID

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Chemical information

Composition
Formula: C16H13NO3S / Number of atoms: 34 / Formula weight: 299.344 / Formal charge: 0
Others

2wos

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6AN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WOS
History
Create componentJul 27, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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)(O)c3ccc2cc(\N=C1/C=CCC=C1)ccc2c3
CACTVS 3.352O[S](=O)(=O)c1ccc2cc(ccc2c1)N=C3C=CCC=C3
OpenEye OEToolkits 1.6.1c1cc(cc2c1cc(cc2)S(=O)(=O)O)N=C3C=CCC=C3

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SMILES CANONICAL

CACTVS 3.352O[S](=O)(=O)c1ccc2cc(ccc2c1)N=C3C=CCC=C3
OpenEye OEToolkits 1.6.1c1cc(cc2c1cc(cc2)S(=O)(=O)O)N=C3C=CCC=C3

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InChI

InChI 1.03InChI=1S/C16H13NO3S/c18-21(19,20)16-9-7-12-10-15(8-6-13(12)11-16)17-14-4-2-1-3-5-14/h2-11H,1H2,(H,18,19,20)

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InChIKey

InChI 1.03WXUMRSOAQINBNG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-(cyclohexa-2,5-dien-1-ylideneamino)naphthalene-2-sulfonic acid
OpenEye OEToolkits 1.6.16-(1-cyclohexa-2,5-dienylideneamino)naphthalene-2-sulfonic acid

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PDB entries

Showing all 1 items

PDB-2wos:
Structure of human S100A7 in complex with 2,6 ANS

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