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- ChemComp-PDA: 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-A... -

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Basic information

EntryDatabase: PDB chemical components / ID: PDA
NameName: 2-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl)-amino]-propionic acid
Synonyms: PYRIDOXYL-ALANINE-5-PHOSPHATE

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Chemical information

Composition
Formula: C11H17N2O7P / Number of atoms: 38 / Formula weight: 320.236 / Formal charge: 0
Others

1elu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PDA / Model coordinates PDB-ID: 1ELU
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / DrugBank / Metabolights / Nikkaji / PubChem / SureChEMBL / 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)C
CACTVS 3.341C[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)/t7-/m0/s1

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InChIKey

InChI 1.03WACJCHFWJNNBPR-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-alanine
OpenEye OEToolkits 1.5.02-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propanoic acid

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