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- ChemComp-ITP: PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHE... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ITP
NameName: phosphoric acid mono-(2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexyl) ester
Synonyms: INOSITOL 1,3-BISPHOSPHATE

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Chemical information

Composition
Formula: C6H14O12P2 / Number of atoms: 34 / Formula weight: 340.116 / Formal charge: 0
Others

1hyi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ITP / Model coordinates PDB-ID: 1HYI
History
Create componentJan 24, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / DrugBank / HMDB / KEGG_Ligand / Metabolights / Nikkaji / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=P(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O
OpenEye OEToolkits 1.5.0C1(C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1([C@@H]([C@H](C([C@H]([C@@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O

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InChI

InChI 1.03InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6-

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InChIKey

InChI 1.03PUVHMWJJTITUGO-FICORBCRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2s,3S,4R,5s,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl bis[dihydrogen (phosphate)]
OpenEye OEToolkits 1.5.0[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexyl] dihydrogen phosphate

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PDB entries

Showing all 3 items

PDB-1hyi:
SOLUTION STRUCTURE OF THE EEA1 FYVE DOMAIN COMPLEXED WITH INOSITOL 1,3-BISPHOSPHATE

PDB-1joc:
EEA1 homodimer of C-terminal FYVE domain bound to inositol 1,3-diphosphate

PDB-4avx:
Hepatocyte Growth Factor-Regulated Tyrosine Kinase Substrate (Hgs-Hrs) bound to an IP2 compound at 1.68 A Resolution

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