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KYG : Summary
Code ![](/pdbe/static/images/help.png)
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KYG
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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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(1R,2R,3S,4R,5R,6S)-4-{[(S)-[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-3,5,6-trihydroxycyclohexane-1,2-diyl bis[dihydrogen (phosphate)]
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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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C9 H21 O17 P3
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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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494.174 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 |
OP(OCC(CO)O)(=O)OC1C(O)C(C(C(C1O)O)OP(O)(O)=O)OP(=O)(O)O |
SMILES
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CACTVS |
3.385 |
OC[CH](O)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
C(C(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC[C@H](O)CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C([C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H21O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h3-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)/t3-,4+,5-,6-,7+,8+,9+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VQSJAWPFQCXIOB-BYMOGYCESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (29 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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2019-01-24
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Last modified at ![](/pdbe/static/images/help.png)
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2020-01-24
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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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