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- ChemComp-DJN: N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]ac... -

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Basic information

EntryDatabase: PDB chemical components / ID: DJN
NameName: N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
Synonyms: 2-acetamido-1,2-dideoxy-D-galacto-nojirimycin; DGJNAc

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Chemical information

Composition
Formula: C8H16N2O4 / Number of atoms: 30 / Formula weight: 204.224 / Formal charge: 0
Others

4do4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DJN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DO4
History
Create componentFeb 14, 2012
Initial releaseOct 5, 2012
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(NC1C(O)C(O)C(NC1)CO)C
CACTVS 3.370CC(=O)N[CH]1CN[CH](CO)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6CC(=O)NC1CNC(C(C1O)O)CO

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SMILES CANONICAL

CACTVS 3.370CC(=O)N[C@H]1CN[C@H](CO)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6CC(=O)N[C@H]1CN[C@@H]([C@@H]([C@@H]1O)O)CO

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InChI

InChI 1.03InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m0/s1

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InChIKey

InChI 1.03GBRAQQUMMCVTAV-OSMVPFSASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
OpenEye OEToolkits 1.7.6N-[(3S,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-3-yl]ethanamide

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PDB entries

Showing all 2 items

PDB-4do4:
Pharmacological chaperones for human alpha-N-acetylgalactosaminidase

PDB-5wzr:
Alpha-N-acetylgalactosaminidase NagBb from Bifidobacterium bifidum - Gal-NHAc-DNJ complex

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