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- ChemComp-EM2: (6-ethynyl-4-methanoyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen ... -

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Basic information

EntryDatabase: PDB chemical components / ID: EM2
NameName: (6-ethynyl-4-methanoyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C9H8NO6P / Number of atoms: 25 / Formula weight: 257.137 / Formal charge: 0
Others

6g59

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EM2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G59
History
Create componentMar 29, 2018
Initial releaseMay 30, 2018
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

CACTVS 3.385Oc1c(C=O)c(CO[P](O)(O)=O)cnc1C#C
OpenEye OEToolkits 2.0.6C#Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O

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SMILES CANONICAL

CACTVS 3.385Oc1c(C=O)c(CO[P](O)(O)=O)cnc1C#C
OpenEye OEToolkits 2.0.6C#Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O

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InChI

InChI 1.03InChI=1S/C9H8NO6P/c1-2-8-9(12)7(4-11)6(3-10-8)5-16-17(13,14)15/h1,3-4,12H,5H2,(H2,13,14,15)

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InChIKey

InChI 1.03OAIRLJMOEFCXML-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(6-ethynyl-4-methanoyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-6g59:
Structure of the alanine racemase from Staphylococcus aureus in complex with an pyridoxal-6- phosphate derivative

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