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- ChemComp-PH4: 3-{hydroxy[(phosphonooxy)acetyl]amino}propyl dihydrogen phosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: PH4
NameName: 3-{hydroxy[(phosphonooxy)acetyl]amino}propyl dihydrogen phosphate

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Chemical information

Composition
Formula: C5H13NO10P2 / Number of atoms: 31 / Formula weight: 309.105 / Formal charge: 0
Others

3c56

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PH4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3C56
History
Create componentFeb 4, 2008
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 10.04O=P(O)(OCCCN(O)C(=O)COP(=O)(O)O)O
CACTVS 3.341ON(CCCO[P](O)(O)=O)C(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(CN(C(=O)COP(=O)(O)O)O)COP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341ON(CCCO[P](O)(O)=O)C(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(CN(C(=O)COP(=O)(O)O)O)COP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C5H13NO10P2/c7-5(4-16-18(12,13)14)6(8)2-1-3-15-17(9,10)11/h8H,1-4H2,(H2,9,10,11)(H2,12,13,14)

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InChIKey

InChI 1.03IISKWLQYGVRJHI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{hydroxy[(phosphonooxy)acetyl]amino}propyl dihydrogen phosphate
OpenEye OEToolkits 1.5.03-(hydroxy-(2-phosphonooxyethanoyl)amino)propyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-3c56:
Class II fructose-1,6-bisphosphate aldolase from helicobacter pylori in complex with N-(3-Hydroxypropyl)-glycolohydroxamic acid bisphosphate, a competitive inhibitor

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