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POQ : Summary
Code ![](/pdbe/static/images/help.png)
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POQ
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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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BIS(((3S,4S,5R,6R)-5-(ETHYL(PHOSPHORYLOXY))-3,4,6-TRIHYDROXY-TETRAHYDRO-2H-PYRAN-2-YL)METHYL) HYDROGEN 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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C16 H33 O20 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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638.343 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 |
10.04 |
O=P(O)(OCC)OC1C(O)C(O)C(OC1O)COP(=O)(O)OCC2OC(O)C(OP(=O)(O)OCC)C(O)C2O |
SMILES
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CACTVS |
3.341 |
CCO[P](O)(=O)O[CH]1[CH](O)O[CH](CO[P](O)(=O)OC[CH]2O[CH](O)[CH](O[P](O)(=O)OCC)[CH](O)[CH]2O)[CH](O)[CH]1O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCOP(=O)(O)OC1C(C(C(OC1O)COP(=O)(O)OCC2C(C(C(C(O2)O)OP(=O)(O)OCC)O)O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
CCO[P@](O)(=O)O[C@H]1[C@H](O)O[C@@H](CO[P@@](O)(=O)OC[C@H]2O[C@@H](O)[C@H](O[P@](O)(=O)OCC)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCO[P@@](=O)(O)O[C@@H]1[C@H]([C@@H](C(O[C@H]1O)COP(=O)(O)OCC2[C@H]([C@@H]([C@H]([C@@H](O2)O)O[P@@](=O)(O)OCC)O)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H33O20P3/c1-3-29-38(25,26)35-13-11(19)9(17)7(33-15(13)21)5-31-37(23,24)32-6-8-10(18)12(20)14(16(22)34-8)36-39(27,28)30-4-2/h7-22H,3-6H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t7-,8?,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QTCHWELPTUAUQX-ASCZGESISA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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72 (39 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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2005-08-11
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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