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- ChemComp-OCF: 3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: OCF
NameName: 3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxypropanoic acid
Synonyms: PYRIDOXAMINE-5'-PHOSPHATE linked to 3-aminooxypropionic acid

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Chemical information

Composition
Formula: C11H15N2O8P / Number of atoms: 37 / Formula weight: 334.219 / Formal charge: 0
Others

8ayj

PMP

Type: non-polymer / PDB classification: HETAIN / Three letter code: OCF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AYJ / Parent comp.: PMP
History
Create componentSep 4, 2022
Other modificationOct 20, 2022
Initial releaseNov 16, 2022
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

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=NOCCC(O)=O)c1O
OpenEye OEToolkits 3.1.0.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NOCCC(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(\C=N\OCCC(O)=O)c1O
OpenEye OEToolkits 3.1.0.0Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/OCCC(=O)O)O

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InChI

InChI 1.06InChI=1S/C11H15N2O8P/c1-7-11(16)9(5-13-20-3-2-10(14)15)8(4-12-7)6-21-22(17,18)19/h4-5,16H,2-3,6H2,1H3,(H,14,15)(H2,17,18,19)/b13-5+

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InChIKey

InChI 1.06WFKOVQOIGDESOJ-WLRTZDKTSA-N

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PDB entries

Showing all 3 items

PDB-8ayj:
Crystal structure of D-amino acid aminotransferase from Aminobacterium colombiens complexed with 3-aminooxypropionic acid

PDB-8onn:
Crystal structure of D-amino acid aminotransferase from Aminobacterium colombiense point mutant E113A complexed with 3-aminooxypropionic acid

PDB-8yrv:
Crystal structure of D-amino acid transaminase from Haliscomenobacter hydrossis complexed with 3-aminooxypropionic acid

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