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PNW : Summary
Code 
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PNW
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One-letter code
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X
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Molecule name
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4-nitrophenyl beta-D-glucopyranoside
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Synonyms
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4'-NITROPHENYL-BETA-D-GLUCOPYRANOSIDE
4-nitrophenyl beta-D-glucoside
4-nitrophenyl D-glucoside
4-nitrophenyl
glucoside
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Systematic names
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Formula
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C12 H15 N O8
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Formal charge
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0
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Molecular weight
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301.249 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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ACDLabs |
12.01 |
[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1O)CO)cc2 |
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SMILES
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CACTVS |
3.370 |
OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O |
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SMILES
|
OpenEye OEToolkits |
1.7.0 |
c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O |
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Canonical SMILES
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CACTVS |
3.370 |
OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O |
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Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
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IUPAC InChI | InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 |
IUPAC InChI key | IFBHRQDFSNCLOZ-RMPHRYRLSA-N |
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wwPDB Information |
Atom count
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36 (21 without Hydrogen)
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Polymer type
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Saccharide
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Type description
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D-saccharide
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Type code
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ATOMS
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Is modified
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Yes
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Standard parent
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BGC
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Defined at
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2010-05-25
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Last modified at
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2020-07-17
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Status
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Released
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Obsoleted
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Not Assigned
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Protein Data Bank 
