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- ChemComp-RZO: [bis(chloranyl)-[[(E)-3-methyl-4-oxidanyl-but-2-enoxy]-oxidanyl-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: RZO
NameName: [bis(chloranyl)-[[(E)-3-methyl-4-oxidanyl-but-2-enoxy]-oxidanyl-phosphoryl]methyl]phosphonic acid

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Chemical information

Composition
Formula: C6H12Cl2O7P2 / Number of atoms: 29 / Formula weight: 329.009 / Formal charge: 0
Others

8ixv

Type: non-polymer / PDB classification: HETAIN / Three letter code: RZO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8IXV
History
Create componentApr 7, 2023
Initial releaseSep 13, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(CO)=CCO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(=CCOP(=O)(C(P(=O)(O)O)(Cl)Cl)O)CO

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SMILES CANONICAL

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

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InChI

InChI 1.06InChI=1S/C6H12Cl2O7P2/c1-5(4-9)2-3-15-17(13,14)6(7,8)16(10,11)12/h2,9H,3-4H2,1H3,(H,13,14)(H2,10,11,12)/b5-2+

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InChIKey

InChI 1.06ANMIMWNFRRKSMF-GORDUTHDSA-N

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PDB entries

Showing all 1 items

PDB-8ixv:
Crystal structure of intracellular B30.2 domain of BTN3A in complex with 2Cl-HMBPP

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