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VJ4 : Summary
Code ![](/pdbe/static/images/help.png)
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VJ4
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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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2-deoxy-2-{[(1S,3R)-1-hydroxy-3-(pentanoyloxy)undecyl]amino}-4-O-phosphono-alpha-D-glucopyranose
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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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C22 H44 N O11 P
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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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529.559 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(CC(OC(=O)CCCC)CCCCCCCC)O)C1C(OC(C(OP(O)(=O)O)C1O)CO)O |
SMILES
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CACTVS |
3.385 |
CCCCCCCC[CH](C[CH](O)N[CH]1[CH](O)O[CH](CO)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCCC(CC(NC1C(C(C(OC1O)CO)OP(=O)(O)O)O)O)OC(=O)CCCC |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCCCC[C@H](C[C@H](O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[P](O)(O)=O)[C@@H]1O)OC(=O)CCCC |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCC[C@H](C[C@@H](N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)OP(=O)(O)O)O)O)OC(=O)CCCC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H44NO11P/c1-3-5-7-8-9-10-11-15(32-18(26)12-6-4-2)13-17(25)23-19-20(27)21(34-35(29,30)31)16(14-24)33-22(19)28/h15-17,19-25,27-28H,3-14H2,1-2H3,(H2,29,30,31)/t15-,16-,17+,19-,20-,21-,22-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IXXWGAPLUMTSOK-GHZJMGJXSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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79 (35 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Saccharide
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Type description ![](/pdbe/static/images/help.png)
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D-saccharide
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Type code ![](/pdbe/static/images/help.png)
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ATOMS
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Is modified ![](/pdbe/static/images/help.png)
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Yes
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Standard parent ![](/pdbe/static/images/help.png)
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GCS
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Defined at ![](/pdbe/static/images/help.png)
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2020-08-13
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Last modified at ![](/pdbe/static/images/help.png)
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2020-08-21
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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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