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DGJ : Summary
Code
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DGJ
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One-letter code
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X
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Molecule name
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(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
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Systematic names
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Formula
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C6 H13 N O4
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Formal charge
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0
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Molecular weight
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163.172 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
OC1C(NCC(O)C1O)CO |
SMILES
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CACTVS |
3.370 |
OC[CH]1NC[CH](O)[CH](O)[CH]1O |
SMILES
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OpenEye OEToolkits |
1.7.2 |
C1C(C(C(C(N1)CO)O)O)O |
Canonical SMILES
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CACTVS |
3.370 |
OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
C1[C@@H]([C@H]([C@H]([C@H](N1)CO)O)O)O |
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IUPAC InChI | InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1 |
IUPAC InChI key | LXBIFEVIBLOUGU-DPYQTVNSSA-N |
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wwPDB Information |
Atom count
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24 (11 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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2011-07-01
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Last modified at
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2021-03-01
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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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