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- ChemComp-TD3: 2-[hydroxy(4-hydroxybutyl)amino]-2-oxoethyl dihydrogen phosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: TD3
NameName: 2-[hydroxy(4-hydroxybutyl)amino]-2-oxoethyl dihydrogen phosphate

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Chemical information

Composition
Formula: C6H14NO7P / Number of atoms: 29 / Formula weight: 243.152 / Formal charge: 0
Others

3n9r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TD3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3N9R
History
Create componentJun 8, 2010
Modify descriptorJun 4, 2011
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 12.01O=P(OCC(=O)N(O)CCCCO)(O)O
CACTVS 3.370OCCCCN(O)C(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0C(CCO)CN(C(=O)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.370OCCCCN(O)C(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.0C(CCO)CN(C(=O)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C6H14NO7P/c8-4-2-1-3-7(10)6(9)5-14-15(11,12)13/h8,10H,1-5H2,(H2,11,12,13)

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InChIKey

InChI 1.03XYJLIJWOOPZDNB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[hydroxy(4-hydroxybutyl)amino]-2-oxoethyl dihydrogen phosphate
OpenEye OEToolkits 1.7.0[2-[hydroxy(4-hydroxybutyl)amino]-2-oxo-ethyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3n9r:
Class II fructose-1,6-bisphosphate aldolase from helicobacter pylori in complex with N-(4-hydroxybutyl)-phosphoglycolohydroxamic acid, a competitive inhibitor

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