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2MN : Summary
Code
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2MN
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One-letter code
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X
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Molecule name
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Metronidazole
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Systematic names
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Formula
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C6 H9 N3 O3
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Formal charge
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0
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Molecular weight
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171.154 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
[O-][N+](=O)c1cnc(n1CCO)C |
SMILES
|
CACTVS |
3.341 |
Cc1ncc(n1CCO)[N+]([O-])=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1ncc(n1CCO)[N+](=O)[O-] |
Canonical SMILES
|
CACTVS |
3.341 |
Cc1ncc(n1CCO)[N+]([O-])=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1ncc(n1CCO)[N+](=O)[O-] |
|
IUPAC InChI | InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 |
IUPAC InChI key | VAOCPAMSLUNLGC-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
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21 (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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2004-07-16
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Last modified at
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2017-03-17
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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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