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- ChemComp-K7V: neo-Inositol pentakisphosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: K7V
NameName: neo-Inositol pentakisphosphate

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Chemical information

Composition
Formula: C6H17O21P5 / Number of atoms: 49 / Formula weight: 580.055 / Formal charge: 0
Others

6fl6
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K7V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FL6
History
Create componentJan 31, 2018
Initial releaseSep 12, 2018
External linksUniChem / ChemSpider / 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

CACTVS 3.385O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 2.0.6C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=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[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O
OpenEye OEToolkits 2.0.6[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6-

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InChIKey

InChI 1.03CTPQAXVNYGZUAJ-WJVUKCJRSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(1~{S},2~{R},4~{S},5~{R})-3-oxidanyl-2,4,5,6-tetraphosphonooxy-cyclohexyl] dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-6gfh:
Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with neo-IP5 and ATP

PDB-8t96:
Crystal structure of Terrestrivirus Inositol pyrophosphatase kinase in complex with ADP and scyllo-IP5

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