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- ChemComp-5PA: N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y-LMETHYL]-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5PA
NameName: N-[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-Y-lmethyl]-1-amino-cyclopropanecarboxylic acid
Synonyms: N-PYRIDOXYL-1-AMINO-CYCLOPROPANECARBOXYLIC ACID-5-MONOPHOSPHATE

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Chemical information

Composition
Formula: C12H17N2O7P / Number of atoms: 39 / Formula weight: 332.246 / Formal charge: 0
Others

1d7r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5PA / Model coordinates PDB-ID: 1D7R
History
Create componentOct 21, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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)C2(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC2
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNC2(CC2)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC2(CC2)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNC2(CC2)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC2(CC2)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)

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InChIKey

InChI 1.03ZMHRUAWWUAOOQN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopropanecarboxylic acid
OpenEye OEToolkits 1.5.01-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopropane-1-carboxylic acid

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PDB entries

Showing all 4 items

PDB-1d7r:
CRYSTAL STRUCTURE OF THE COMPLEX OF 2,2-DIALKYLGLYCINE DECARBOXYLASE WITH 5PA

PDB-1j0b:
Crystal Structure Analysis of the ACC deaminase homologue complexed with inhibitor

PDB-1j0d:
ACC deaminase mutant complexed with ACC

PDB-4d96:
D-Cysteine desulfhydrase from Salmonella typhimurium complexed with 1-amino-1-carboxycyclopropane (ACC)

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