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- ChemComp-DCS: D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-N,... -

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Basic information

EntryDatabase: PDB chemical components / ID: DCS
NameName: D-[3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl]-N,O-cycloserylamide
Synonyms: D-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE

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Chemical information

Composition
Formula: C11H16N3O7P / Number of atoms: 38 / Formula weight: 333.234 / Formal charge: 0
Others

1d7s

SCP

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DCS / Model coordinates PDB-ID: 1D7S / Replaces: SCP
History
Create componentOct 28, 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=C2NOCC2NCc1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[CH]2CONC2=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CONC2=O)O

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SMILES CANONICAL

CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2CONC2=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CONC2=O)O

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InChI

InChI 1.03InChI=1S/C11H16N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,9,13,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/t9-/m1/s1

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InChIKey

InChI 1.03NNRZSZJOQKAGTO-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[5-hydroxy-6-methyl-4-({[(4R)-3-oxoisoxazolidin-4-yl]amino}methyl)pyridin-3-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0[5-hydroxy-6-methyl-4-[[[(4R)-3-oxo-1,2-oxazolidin-4-yl]amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate

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