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- ChemComp-3RD: 4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3RD
NameName: 4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid
Synonyms: FOBISIN101

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Chemical information

Composition
Formula: C15H14N3O8P / Number of atoms: 41 / Formula weight: 395.261 / Formal charge: 0
Others

3rdh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3RD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RDH
History
Create componentMay 21, 2011
Other modificationSep 20, 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=C(O)c2ccc(/N=N/c1nc(c(O)c(c1COP(=O)(O)O)C=O)C)cc2
CACTVS 3.370Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.7.2Cc1c(c(c(c(n1)N=Nc2ccc(cc2)C(=O)O)COP(=O)(O)O)C=O)O

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SMILES CANONICAL

CACTVS 3.370Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.7.2Cc1c(c(c(c(n1)/N=N/c2ccc(cc2)C(=O)O)COP(=O)(O)O)C=O)O

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InChI

InChI 1.03InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/b18-17+

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InChIKey

InChI 1.03NPBWMMRUXMTIRC-ISLYRVAYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid
OpenEye OEToolkits 1.7.24-[(E)-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-3rdh:
X-ray induced covalent inhibition of 14-3-3

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