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- ChemComp-99C: (2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydroge... -

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Basic information

EntryDatabase: PDB chemical components / ID: 99C
NameName: (2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate

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Chemical information

Composition
Formula: C12H18O8P2 / Number of atoms: 40 / Formula weight: 352.214 / Formal charge: 0
Others

5z92
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 99C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Z92
History
Create componentFeb 6, 2018
Initial releaseApr 3, 2019
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 12.01OC/C(Cc1ccc(C)cc1)=C/COP(OP(O)(O)=O)(O)=O
CACTVS 3.385Cc1ccc(CC(CO)=CCO[P](O)(=O)O[P](O)(O)=O)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CC(=CCOP(=O)(O)OP(=O)(O)O)CO

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(CC(\CO)=C/CO[P](O)(=O)O[P](O)(O)=O)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)C/C(=C\COP(=O)(O)OP(=O)(O)O)/CO

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InChI

InChI 1.03InChI=1S/C12H18O8P2/c1-10-2-4-11(5-3-10)8-12(9-13)6-7-19-22(17,18)20-21(14,15)16/h2-6,13H,7-9H2,1H3,(H,17,18)(H2,14,15,16)/b12-6+

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InChIKey

InChI 1.03UZMNPEQMXYMHTH-WUXMJOGZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate
OpenEye OEToolkits 2.0.6[(~{E})-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-enyl] phosphono hydrogen phosphate

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PDB entries

Showing all 2 items

PDB-6j06:
Crystal structure of intracellular B30.2 domain of BTN3A1 in complex with HMBPP-08

PDB-9lnz:
Crystal Structure of Intracellular B30.2 Domain of VpBTN3 in Complex with HMBPP-08

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