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M3N : Summary
Code 
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M3N
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One-letter code
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X
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Molecule name
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4-(hydroxymethyl)-1-(alpha-D-mannopyranosyl)-1H-1,2,3-triazole
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Synonyms
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4-(hydroxymethyl)-1-(alpha-D-mannosyl)-1H-1,2,3-triazole
4-(hydroxymethyl)-1-(D-mannosyl)-1H-1,2,3-triazole
4-(hydroxymethyl)-1-(mannosyl)-1H-1,2,3-triazole
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Systematic names
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Formula
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C9 H15 N3 O6
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Formal charge
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0
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Molecular weight
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261.232 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 |
n1nn(cc1CO)C2OC(C(O)C(O)C2O)CO |
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SMILES
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CACTVS |
3.385 |
OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(CO)nn2 |
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SMILES
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OpenEye OEToolkits |
1.9.2 |
c1c(nnn1C2C(C(C(C(O2)CO)O)O)O)CO |
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Canonical SMILES
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CACTVS |
3.385 |
OC[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)n2cc(CO)nn2 |
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Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1c(nnn1[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO |
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IUPAC InChI | InChI=1S/C9H15N3O6/c13-2-4-1-12(11-10-4)9-8(17)7(16)6(15)5(3-14)18-9/h1,5-9,13-17H,2-3H2/t5-,6-,7+,8+,9+/m1/s1 |
IUPAC InChI key | BHGZOVXPACYZLI-DFTQBPQZSA-N |
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wwPDB Information |
Atom count
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33 (18 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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No
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Standard parent
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Not Assigned
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Defined at
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2014-05-02
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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 
