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- ChemComp-ISY: 3-methylbut-3-enylsulfanyl(phosphonooxy)phosphinic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: ISY
NameName: 3-methylbut-3-enylsulfanyl(phosphonooxy)phosphinic acid
Synonyms: Isopentyl S-Thiolodiphosphate

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Chemical information

Composition
Formula: C5H12O6P2S / Number of atoms: 26 / Formula weight: 262.158 / Formal charge: 0
Others

3aq0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ISY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AQ0
History
Create componentNov 8, 2010
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 12.01O=P(O)(OP(=O)(O)SCCC(=C)\C)O
CACTVS 3.370CC(=C)CCS[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC(=C)CCSP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370CC(=C)CCS[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC(=C)CCS[P@@](=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C5H12O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)

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InChIKey

InChI 1.03YLTQZUVQWVAPNP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01S-(3-methylbut-3-en-1-yl) trihydrogen thiodiphosphate
OpenEye OEToolkits 1.7.03-methylbut-3-enylsulfanyl(phosphonooxy)phosphinic acid

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PDB entries

Showing all 6 items

PDB-3aq0:
Ligand-bound form of Arabidopsis medium/long-chain length prenyl pyrophosphate synthase (surface polar residue mutant)

PDB-5hc8:
Crystal structure of lavandulyl diphosphate synthase from Lavandula x intermedia in complex with dimethylallyl diphosphate

PDB-6ime:
Rv2361c complex with substrate analogues

PDB-7pb0:
Structure of the human heterotetrameric cis-prenyltransferase complex in complex with magnesium, GGsPP and IsPP

PDB-7pb1:
Structure of the human heterotetrameric cis-prenyltransferase complex in complex with magnesium, GGPP and IsPP

PDB-7vq9:
Structure of MA1831 from Methanosarcina acetivorans in complex with farnesyl thiopyrophosphate and isopentyl S-thiolodiphosphate

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