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- ChemComp-2B9: [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2B9
NameName: [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C14H15N4O6P / Number of atoms: 40 / Formula weight: 366.266 / Formal charge: 0
Others

4mqr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2B9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MQR
History
Create componentSep 18, 2013
Initial releaseMar 5, 2014
External linksUniChem / ChemSpider / 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 12.01O=P(OCC=1C(\C(O)=C(NC=1)C)=C\N=N\C(=O)c2ccncc2)(O)O
CACTVS 3.385CC1=C(O)C(=CN=NC(=O)c2ccncc2)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC1=C(C(=CN=NC(=O)c2ccncc2)C(=CN1)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385CC1=C(O)C(=C/N=NC(=O)c2ccncc2)\C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC1=C(/C(=C\N=N\C(=O)c2ccncc2)/C(=CN1)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C14H15N4O6P/c1-9-13(19)12(11(6-16-9)8-24-25(21,22)23)7-17-18-14(20)10-2-4-15-5-3-10/h2-7,16,19H,8H2,1H3,(H2,21,22,23)/b12-7-,18-17+

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InChIKey

InChI 1.03GXGBRTHJGGLQAZ-UMMCPOKDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6[(4Z)-6-methyl-5-oxidanyl-4-[[(E)-pyridin-4-ylcarbonyldiazenyl]methylidene]-1H-pyridin-3-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4mqr:
Mycobaterium tuberculosis transaminase BioA complexed with E)-5-hydroxy-4-(((Z)-isonicotinoyldiazenyl)methylene)-6-methyl-1,4-dihydropyridin-3-yl)methyl phosphate

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