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- ChemComp-SZH: (2S,6E)-8-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-2,6-dimethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: SZH
NameName: (2S,6E)-8-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-2,6-dimethyloct-6-en-1-yl (2S)-3,3,3-trifluoro-2-hydrazinopropanoate

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Chemical information

Composition
Formula: C13H25F3N2O9P2 / Number of atoms: 54 / Formula weight: 472.288 / Formal charge: 0
Others

3ksl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SZH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KSL
History
Create componentNov 30, 2009
Modify descriptorJun 4, 2011
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 3.352C[CH](CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O)COC(=O)[CH](NN)C(F)(F)F
OpenEye OEToolkits 1.7.0CC(CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)COC(=O)C(C(F)(F)F)NN

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SMILES CANONICAL

CACTVS 3.352C[C@@H](CCCC(/C)=C/CO[P](O)(=O)O[P](O)(O)=O)COC(=O)[C@H](NN)C(F)(F)F
OpenEye OEToolkits 1.7.0C[C@@H](CCC/C(=C/CO[P@@](=O)(O)OP(=O)(O)O)/C)COC(=O)C(C(F)(F)F)NN

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InChI

InChI 1.03InChI=1S/C13H25F3N2O9P2/c1-9(6-7-26-29(23,24)27-28(20,21)22)4-3-5-10(2)8-25-12(19)11(18-17)13(14,15)16/h6,10-11,18H,3-5,7-8,17H2,1-2H3,(H,23,24)(H2,20,21,22)/b9-6+/t10-,11?/m0/s1

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InChIKey

InChI 1.03KFWDKULCUAWZLX-NPZMFMJXSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[(E,2S)-8-[hydroxy(phosphonooxy)phosphoryl]oxy-2,6-dimethyl-oct-6-enyl] 3,3,3-trifluoro-2-hydrazinyl-propanoate

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PDB entries

Showing all 1 items

PDB-3ksl:
Structure of FPT bound to DATFP-DH-GPP

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