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94B : Summary
Code 
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94B
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One-letter code
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X
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Molecule name
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(1~{S},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
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Systematic names
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Formula
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C7 H13 N O4
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Formal charge
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0
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Molecular weight
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175.182 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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CACTVS |
3.385 |
OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2N[CH]12 |
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SMILES
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OpenEye OEToolkits |
2.0.6 |
C(C1C2C(N2)C(C(C1O)O)O)O |
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Canonical SMILES
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CACTVS |
3.385 |
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2N[C@@H]12 |
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Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C([C@H]1[C@H]2[C@H](N2)[C@@H]([C@H]([C@@H]1O)O)O)O |
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IUPAC InChI | InChI=1S/C7H13NO4/c9-1-2-3-4(8-3)6(11)7(12)5(2)10/h2-12H,1H2/t2-,3-,4-,5+,6-,7-/m0/s1 |
IUPAC InChI key | GPIFFOGPRPKRHS-GESKJZQWSA-N |
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wwPDB Information |
Atom count
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25 (12 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2017-04-17
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Last modified at
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2017-08-04
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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 
