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- ChemComp-0XI: (2E)-3-phenylbut-2-en-1-yl dihydrogen phosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: 0XI
NameName: (2E)-3-phenylbut-2-en-1-yl dihydrogen phosphate

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Chemical information

Composition
Formula: C10H13O4P / Number of atoms: 28 / Formula weight: 228.182 / Formal charge: 0
Others

7n9d

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0XI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7N9D
History
Create componentJun 18, 2021
Initial releaseDec 22, 2021
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 12.01C/C(=C\COP(=O)(O)O)c1ccccc1
CACTVS 3.385CC(=CCO[P](O)(O)=O)c1ccccc1
OpenEye OEToolkits 2.0.7CC(=CCOP(=O)(O)O)c1ccccc1

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SMILES CANONICAL

CACTVS 3.385C\C(=C/CO[P](O)(O)=O)c1ccccc1
OpenEye OEToolkits 2.0.7C/C(=C\COP(=O)(O)O)/c1ccccc1

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InChI

InChI 1.03InChI=1S/C10H13O4P/c1-9(7-8-14-15(11,12)13)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,11,12,13)/b9-7+

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InChIKey

InChI 1.03ZTZVGLLIAUIWHJ-VQHVLOKHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-phenylbut-2-en-1-yl dihydrogen phosphate
OpenEye OEToolkits 2.0.7[(~{E})-3-phenylbut-2-enyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-7n9d:
I74A mutant of the isopentenyl phosphate kinase from Candidatus methanomethylophilus alvus

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