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- ChemComp-KGN: D-chiro inositol hexakisphosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: KGN
NameName: D-chiro inositol hexakisphosphate

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Chemical information

Composition
Formula: C6H18O24P6 / Number of atoms: 54 / Formula weight: 660.035 / Formal charge: 0
Others

6fl7
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KGN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FL7
History
Create componentJan 30, 2018
Initial releaseSep 12, 2018
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

CACTVS 3.385O[P](O)(=O)O[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)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)O[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 2.0.6C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4-,5+,6+/m0/s1

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InChIKey

InChI 1.03IMQLKJBTEOYOSI-LKPKBOIGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate

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PDB entries

Showing all 4 items

PDB-6gfg:
Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with D-chiro-IP6 and ADP

PDB-7aav:
Human pre-Bact-2 spliceosome core structure

PDB-7b9v:
Yeast C complex spliceosome at 2.8 Angstrom resolution with Prp18/Slu7 bound

PDB-8t97:
Crystal structure of Terrestrivirus Inositol pyrophosphatase kinase in complex with ADP and scyllo-IP6

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