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- ChemComp-P3T: (4-{[(4-AMINOBUTYL)AMINO]METHYL}-5-HYDROXY-6-METHYLPYRIDIN-3-YL)M... -

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Basic information

EntryDatabase: PDB chemical components / ID: P3T
NameName: (4-{[(4-aminobutyl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Synonyms: PHOSPHORIC ACID MONO-{4-[(4-AMINO-BUTYLAMINO)-METHYL]-5-HYDROXY-6-METHYL-PYRIDIN-3-YLMETHYL} ESTER

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Chemical information

Composition
Formula: C12H22N3O5P / Number of atoms: 43 / Formula weight: 319.294 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: P3T / Ideal coordinates details: Corina V3.40
History
Create componentMay 16, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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)c1CNCCCCN)C
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNCCCCN)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCCN)O

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SMILES CANONICAL

CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNCCCCN)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCCN)O

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InChI

InChI 1.03InChI=1S/C12H22N3O5P/c1-9-12(16)11(7-14-5-3-2-4-13)10(6-15-9)8-20-21(17,18)19/h6,14,16H,2-5,7-8,13H2,1H3,(H2,17,18,19)

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InChIKey

InChI 1.03MXDZELCJRJAUEI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4-{[(4-aminobutyl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0[4-[(4-aminobutylamino)methyl]-5-hydroxy-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate

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PDB entries

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

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