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- ChemComp-J6S: (3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: J6S
NameName: (3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid / Synonyms: 4-nitro-cinnamylidenepyruvate, bound form

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Chemical information

Composition
Formula: C12H9NO5 / Number of atoms: 27 / Formula weight: 247.204 / Formal charge: 0
Others

6eej

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J6S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EEJ
History
Create componentAug 15, 2018
Modify synonymsAug 20, 2018
Initial releaseAug 14, 2019
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01C(C([C@H]=C\C=C\c1ccc([N+](=O)[O-])cc1)=O)(O)=O
CACTVS 3.385OC(=O)C(=O)C=CC=Cc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 2.0.6c1cc(ccc1C=CC=CC(=O)C(=O)O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385OC(=O)C(=O)/C=C/C=C/c1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 2.0.6c1cc(ccc1/C=C/C=C/C(=O)C(=O)O)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C12H9NO5/c14-11(12(15)16)4-2-1-3-9-5-7-10(8-6-9)13(17)18/h1-8H,(H,15,16)/b3-1+,4-2+

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InChIKey

InChI 1.03YFKMPGYOVOFESP-ZPUQHVIOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid
OpenEye OEToolkits 2.0.6(3~{E},5~{E})-6-(4-nitrophenyl)-2-oxidanylidene-hexa-3,5-dienoic acid

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PDB entries

Showing all 1 items

PDB-6eej:
Streptomyces bingchenggensis Aldolase-Dehydratase in covalent complex with dienone product.

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