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- ChemComp-PY6: 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-HEXANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: PY6
NameName: 2-[O-phosphonopyridoxyl]-amino-hexanoic acid / Synonyms: VITAMIN B6 COMPLEXED WITH 2-AMINO-HEXANOIC ACID

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Chemical information

Composition
Formula: C14H23N2O7P / Number of atoms: 47 / Formula weight: 362.315 / Formal charge: 0
Others

1cq8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PY6 / Model coordinates PDB-ID: 1CQ8
History
Create componentAug 18, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / 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=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCC
CACTVS 3.341CCCC[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CCCCC(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341CCCC[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CCCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m0/s1

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InChIKey

InChI 1.03NHVFCSUYJRWFNW-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-norleucine
OpenEye OEToolkits 1.5.0(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid

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PDB entries

Showing all 2 items

PDB-1cq8:
ASPARTATE AMINOTRANSFERASE (E.C. 2.6.1.1) COMPLEXED WITH C6-PYRIDOXAL-5P-PHOSPHATE

PDB-5m3z:
Crystal structure of Citrobacter freundii methionine gamma-lyase with C115H replacement in the complex with L-norleucine

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