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6R2 : Summary
Code
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6R2
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One-letter code
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X
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Molecule name
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[bis(chloranyl)-[oxidanyl-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]methyl]phosphonic acid
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Systematic names
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Formula
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C16 H28 Cl2 O6 P2
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Formal charge
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0
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Molecular weight
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449.243 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.5 |
CC(=CCCC(=CCCC(=CCOP(=O)(C(P(=O)(O)O)(Cl)Cl)O)C)C)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)=CCCC(/C)=C/CCC(/C)=C/CO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
CC(=CCC/C(=C/CC/C(=C/COP(=O)(C(P(=O)(O)O)(Cl)Cl)O)/C)/C)C |
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IUPAC InChI | InChI=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+ |
IUPAC InChI key | SCZVAQFGXARGRA-YFVJMOTDSA-N |
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wwPDB Information |
Atom count
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54 (26 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2016-06-21
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Last modified at
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2019-06-07
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Status
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Released
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Obsoleted
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Not Assigned
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