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- ChemComp-5B0: {2-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]ethyl}phosph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5B0
NameName: {2-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]ethyl}phosphonic acid

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Chemical information

Composition
Formula: C9H14NO5P / Number of atoms: 30 / Formula weight: 247.185 / Formal charge: 0
Others

5aes

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5B0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AES
History
Create componentJan 9, 2015
Initial releaseApr 1, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / PubChem / SureChEMBL / 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(O)(O)CCc1cnc(c(O)c1CO)C
CACTVS 3.385Cc1ncc(CC[P](O)(O)=O)c(CO)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)CCP(=O)(O)O)CO)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CC[P](O)(O)=O)c(CO)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)CCP(=O)(O)O)CO)O

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InChI

InChI 1.03InChI=1S/C9H14NO5P/c1-6-9(12)8(5-11)7(4-10-6)2-3-16(13,14)15/h4,11-12H,2-3,5H2,1H3,(H2,13,14,15)

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InChIKey

InChI 1.03JWJVWJVYBWLXDN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{2-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]ethyl}phosphonic acid
OpenEye OEToolkits 1.7.62-[4-(hydroxymethyl)-6-methyl-5-oxidanyl-pyridin-3-yl]ethylphosphonic acid

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PDB entries

Showing all 1 items

PDB-5aes:
Crystal Structure of murine Chronophin (Pyridoxal Phosphate Phosphatase) in Complex with a PNP-derived Inhibitor

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