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- ChemComp-IP2: D-MYO-INOSITOL-4,5-BISPHOSPHATE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: IP2
NameName: D-myo-inositol-4,5-bisphosphate

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Chemical information

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

1djz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IP2 / Model coordinates PDB-ID: 1DJZ
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / GtoPharmacology / KEGG_Ligand / Nikkaji / PubChem / 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(O)C1OP(=O)(O)O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O
OpenEye OEToolkits 1.5.0C1(C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1

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InChIKey

InChI 1.03MCKAJXMRULSUKI-UZAAGFTCSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-1djz:
PHOSPHOINOSITIDE-SPECIFIC PHOSPHOLIPASE C-DELTA1 FROM RAT COMPLEXED WITH INOSITOL-4,5-BISPHOSPHATE

PDB-1hg2:
CALM-N N-terminal domain of clathrin assembly lymphoid myeloid leukaemia protein, Inositol(4,5)P2 complex

PDB-4z33:
Crystal structure of the syntenin PDZ1 and PDZ2 tandem in complex with the Frizzled 7 C-terminal fragment and PIP2

PDB-5oc7:
Crystal structure of the pleckstrin-homology domain of Bcr-Abl in complex with monobody Mb(Bcr-PH_4).

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