ChemComp-EPC: (1S)-1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN...

Basic information

• Entry: Database: PDB chemical components / ID: EPC
• Name: Name: (1S)-1-[((1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylene)amino]ethylphosphonic acid

Chemical information

Composition

Formula: C₁₀H₁₆N₂O₈P₂ / Number of atoms: 38 / Formula weight: 354.19 / Formal charge: 0

Others

1m0q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EPC / Model coordinates PDB-ID: 1M0Q

History

Create component	Jul 9, 2002
Modify descriptor	Jun 4, 2011

• External links: UniChem / ChemSpider / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(C)P(=O)(O)O)C
• CACTVS 3.341: C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
• OpenEye OEToolkits 1.5.0: Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)P(=O)(O)O)O

SMILES CANONICAL

• CACTVS 3.341: C[C@@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)[P](O)(O)=O
• OpenEye OEToolkits 1.5.0: Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@H](C)P(=O)(O)O)O

InChI

• InChI 1.03: InChI=1S/C10H16N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3-4,7,13H,5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/b12-4+/t7-/m0/s1

InChIKey

• InChI 1.03: WCUQNAKNQCJAKL-MNOXCQKJSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: [(1S)-1-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}ethyl]phosphonic acid
• OpenEye OEToolkits 1.5.0: [(1S)-1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]ethyl]phosphonic acid

PDB entries

Showing all 3 items

PDB-1ftx:
Crystal structure of alanine racemase in complex with D-alanine phosphonate

PDB-1m0q:
Structure of Dialkylglycine Decarboxylase Complexed with S-1-aminoethanephosphonate

PDB-2vd9:
The crystal structure of alanine racemase from Bacillus anthracis (BA0252) with bound L-Ala-P