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- ChemComp-KDJ: (1,1-difluoro-2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: KDJ
NameName: (1,1-difluoro-2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]amino}ethyl)phosphonic acid

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Chemical information

Composition
Formula: C8H19F2NO24P6 / Number of atoms: 60 / Formula weight: 737.068 / Formal charge: 0
Others

6n5c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KDJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6N5C
History
Create componentNov 26, 2018
Initial releaseAug 21, 2019
External linksUniChem / ChemSpider / ChEMBL / 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 12.01N(C(C(P(O)(O)=O)(F)F)=O)C1C(C(C(C(C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)OP(O)(=O)O)OP(O)(O)=O
CACTVS 3.385O[P](O)(=O)O[CH]1[CH](NC(=O)C(F)(F)[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)NC(=O)C(F)(F)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)O[C@H]1[C@H](NC(=O)C(F)(F)[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](C1NC(=O)C(F)(F)P(=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/C8H19F2NO24P6/c9-8(10,36(13,14)15)7(12)11-1-2(31-37(16,17)18)4(33-39(22,23)24)6(35-41(28,29)30)5(34-40(25,26)27)3(1)32-38(19,20)21/h1-6H,(H,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t1-,2-,3+,4+,5-,6+

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InChIKey

InChI 1.03XBHZOGSBYRIXJA-QWBQGLJISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1,1-difluoro-2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]amino}ethyl)phosphonic acid
OpenEye OEToolkits 2.0.6[1,1-bis(fluoranyl)-2-oxidanylidene-2-[[(2~{S},3~{R},5~{S},6~{R})-2,3,4,5,6-pentaphosphonooxycyclohexyl]amino]ethyl]phosphonic acid

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PDB entries

Showing all 4 items

PDB-6n5c:
Crystal structure of the catalytic domain of PPIP5K2 in complex with AMPPNP and 5-PCF2Am-InsP5

PDB-7aum:
Yeast Diphosphoinositol Polyphosphate Phosphohydrolase DDP1 in complex with 5-PCF2Am-InsP5

PDB-7mog:
Crystal Structure of Arabidopsis thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(AtPFA-DSP1 ) Cys150Ser in complex with 5-PCF2 Am-InsP5, an analogue of 5-InsP7

PDB-8g9d:
Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 5- phosphonodifluoroacetamide inositol pentakisphosphate (5-PCF2Am-InsP5), an analogue of 5-InsP7

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