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KDJ : Summary
Code ![](/pdbe/static/images/help.png)
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KDJ
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(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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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C8 H19 F2 N O24 P6
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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737.068 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
N(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 |
SMILES
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CACTVS |
3.385 |
O[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 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
C1(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 |
Canonical SMILES
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CACTVS |
3.385 |
O[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 |
Canonical SMILES
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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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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=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+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XBHZOGSBYRIXJA-QWBQGLJISA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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60 (41 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2018-11-26
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Last modified at ![](/pdbe/static/images/help.png)
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2019-08-16
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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