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- ChemComp-P23: PROPYL TRIHYDROGEN DIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: P23
NameName: propyl trihydrogen diphosphate

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Chemical information

Composition
Formula: C3H10O7P2 / Number of atoms: 22 / Formula weight: 220.055 / Formal charge: 0
Others

1t9a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P23 / Model coordinates PDB-ID: 1T9A
History
Create componentJul 1, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / DrugBank / PubChem / SureChEMBL / 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)(OP(=O)(OCCC)O)O
CACTVS 3.341CCCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CCCOP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341CCCO[P@](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CCCO[P@@](=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C3H10O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2-3H2,1H3,(H,7,8)(H2,4,5,6)

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InChIKey

InChI 1.03JCWMAIAFQQTSAX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04propyl trihydrogen diphosphate
OpenEye OEToolkits 1.5.0phosphono propyl hydrogen phosphate

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PDB entries

Showing all 3 items

PDB-1t9a:
Crystal structure of yeast acetohydroxyacid synthase in complex with a sulfonylurea herbicide, tribenuron methyl

PDB-1t9c:
Crystal Structure Of Yeast Acetohydroxyacid Synthase In Complex With A Sulfonylurea Herbicide, Sulfometuron methyl

PDB-5xtl:
Crystal Structure of Transketolase in complex with aminopyrimidine and cysteine sulfonic acid adduct from Pichia Stipitis

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