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- ChemComp-5A2: 3,5-di-methylenebisphosphonate inositol tetrakisphosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: 5A2
NameName: 3,5-di-methylenebisphosphonate inositol tetrakisphosphate
Synonyms: {[(1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid)

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Chemical information

Composition
Formula: C8H24O28P8 / Number of atoms: 68 / Formula weight: 816.049 / Formal charge: 0
Others

5dgi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5A2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DGI
History
Create componentAug 28, 2015
Modify synonymsAug 31, 2015
Initial releaseAug 10, 2016
Modify synonymsMar 13, 2021
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

ACDLabs 12.01C1(C(C(C(C(C1OP(O)(O)=O)OP(O)(CP(O)(O)=O)=O)OP(O)(=O)O)OP(CP(O)(O)=O)(=O)O)OP(O)(=O)O)OP(O)(O)=O
CACTVS 3.385O[P](O)(=O)C[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)C[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.9.2C(P(=O)(O)O)P(=O)(O)OC1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(CP(=O)(O)O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)C[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)C[P](O)(O)=O)[C@H]1O[P](O)(O)=O
OpenEye OEToolkits 1.9.2C(P(=O)(O)O)P(=O)(O)O[C@@H]1[C@H](C([C@@H]([C@@H](C1OP(=O)(O)O)OP(=O)(CP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C8H24O28P8/c9-37(10,11)1-39(15,16)31-3-5(33-41(19,20)21)4(32-40(17,18)2-38(12,13)14)7(35-43(25,26)27)8(36-44(28,29)30)6(3)34-42(22,23)24/h3-8H,1-2H2,(H,15,16)(H,17,18)(H2,9,10,11)(H2,12,13,14)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t3-,4+,5-,6-,7-,8-/m1/s1

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InChIKey

InChI 1.03WDYISGXURTYYJP-XAZAIFFQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{[(1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid)
OpenEye OEToolkits 1.9.2[oxidanyl-[(1S,3R,4R,6R)-3-[oxidanyl(phosphonomethyl)phosphoryl]oxy-2,4,5,6-tetraphosphonooxy-cyclohexyl]oxy-phosphoryl]methylphosphonic acid

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PDB entries

Showing all 1 items

PDB-5dgi:
Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with ADP and 3,5-(PCP)2-IP4

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