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- ChemComp-P3D: (4-{(E)-[(5-AMINOPENTYL)IMINO]METHYL}-5-HYDROXY-6-METHYLPYRIDIN-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: P3D
NameName: (4-{(E)-[(5-aminopentyl)imino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Synonyms: PHOSPHORIC ACID MONO-{4-[(5-AMINO-PENTYLIMINO)-METHYL]-5-HYDROXY-6-METHYL-PYRIDIN-3-YLMETHYL} ESTER

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Chemical information

Composition
Formula: C13H22N3O5P / Number of atoms: 44 / Formula weight: 331.305 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: P3D / Ideal coordinates details: Corina V3.40
History
Create componentMay 16, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / 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 10.04O=P(O)(O)OCc1cnc(c(O)c1/C=N/CCCCCN)C
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=NCCCCCN)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCCCCN)O

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SMILES CANONICAL

CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=NCCCCCN)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\CCCCCN)O

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InChI

InChI 1.03InChI=1S/C13H22N3O5P/c1-10-13(17)12(8-15-6-4-2-3-5-14)11(7-16-10)9-21-22(18,19)20/h7-8,17H,2-6,9,14H2,1H3,(H2,18,19,20)/b15-8+

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InChIKey

InChI 1.03NPYALNYUWCUSTP-OVCLIPMQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4-{(E)-[(5-aminopentyl)imino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0[4-[(E)-5-aminopentyliminomethyl]-5-hydroxy-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-2plk:
Crystal structure of lysine/ornithine decarboxylase complexed with cadaverine from Vibrio vulnificus

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