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- ChemComp-FGV: (1R,2S,3r,4R,5S,6s)-2,4,6-trihydroxycyclohexane-1,3,5-triyl tris[... -

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Basic information

EntryDatabase: PDB chemical components / ID: FGV
NameName: (1R,2S,3r,4R,5S,6s)-2,4,6-trihydroxycyclohexane-1,3,5-triyl tris[dihydrogen (phosphate)]
Synonyms: D-myo-inositol-1,3,5-trisphosphate

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Chemical information

Composition
Formula: C6H15O15P3 / Number of atoms: 39 / Formula weight: 420.096 / Formal charge: 0
Others

6cw4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FGV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CW4
History
Create componentMar 30, 2018
Modify synonymsApr 10, 2018
Initial releaseOct 24, 2018
Modify synonymsMar 13, 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 12.01C1(C(O)C(OP(O)(O)=O)C(O)C(C1O)OP(=O)(O)O)OP(O)(O)=O
CACTVS 3.385O[CH]1[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 2.0.6C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)O)OP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(O)=O
OpenEye OEToolkits 2.0.6C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)O)OP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4-,5+,6-

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InChIKey

InChI 1.03RURWIJNHQMXJDV-GBKPYZKPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,3r,4R,5S,6s)-2,4,6-trihydroxycyclohexane-1,3,5-triyl tris[dihydrogen (phosphate)]
OpenEye OEToolkits 2.0.6[2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-6cw4:
HADDOCK structure of the Rous sarcoma virus matrix protein (M-domain) in complex with inositol 1,3,5-trisphosphate

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