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- ChemComp-4WY: {[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4WY
NameName: {[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)

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Chemical information

Composition
Formula: C10H22O26P6 / Number of atoms: 64 / Formula weight: 744.109 / Formal charge: 0
Others

5byb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4WY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BYB
History
Create componentJun 15, 2015
Create componentJun 16, 2015
Initial releaseJul 22, 2015
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

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

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C10H22O26P6/c11-3(1-37(13,14)15)31-5-7(33-39(19,20)21)6(32-4(12)2-38(16,17)18)9(35-41(25,26)27)10(36-42(28,29)30)8(5)34-40(22,23)24/h5-10H,1-2H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t5-,6+,7-,8-,9-,10-/m0/s1

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InChIKey

InChI 1.03KMLKNZLYFKMCMH-COQVWMOOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}bis(phosphonic acid)
OpenEye OEToolkits 1.9.2[2-oxidanylidene-2-[(1R,3S,4S,6S)-3-(2-phosphonoethanoyloxy)-2,4,5,6-tetraphosphonooxy-cyclohexyl]oxy-ethyl]phosphonic acid

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PDB entries

Showing all 2 items

PDB-5byb:
Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with ADP and 1,5-(PA)2-IP4

PDB-7auo:
Yeast Diphosphoinositol Polyphosphate Phosphohydrolase DDP1 in complex with PA-InsP8

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