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- ChemComp-6R2: [bis(chloranyl)-[oxidanyl-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6R2
NameName: [bis(chloranyl)-[oxidanyl-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]methyl]phosphonic acid

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Chemical information

Composition
Formula: C16H28Cl2O6P2 / Number of atoms: 54 / Formula weight: 449.243 / Formal charge: 0
Others

5gh2
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6R2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GH2
History
Create componentJun 21, 2016
Initial releaseJun 12, 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

CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O
OpenEye OEToolkits 2.0.5CC(=CCCC(=CCCC(=CCOP(=O)(C(P(=O)(O)O)(Cl)Cl)O)C)C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)=CCCC(/C)=C/CCC(/C)=C/CO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O
OpenEye OEToolkits 2.0.5CC(=CCC/C(=C/CC/C(=C/COP(=O)(C(P(=O)(O)O)(Cl)Cl)O)/C)/C)C

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InChI

InChI 1.03InChI=1S/C16H28Cl2O6P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-26(22,23)16(17,18)25(19,20)21/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,22,23)(H2,19,20,21)/b14-9+,15-11+

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InChIKey

InChI 1.03SCZVAQFGXARGRA-YFVJMOTDSA-N

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PDB entries

Showing all 2 items

PDB-6a1d:
Crystal structure of a synthase 1 from Santalum album in complex with ligand

PDB-6a2d:
Crystal structure of a synthase 2 from santalum album in complex with ligand1

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