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- ChemComp-NOK: 2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN -

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Basic information

EntryDatabase: PDB chemical components / ID: NOK
NameName: 2-acetamido-1,2-dideoxynojirmycin

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Chemical information

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

2vc9

Type: non-polymer / PDB classification: HETAIN / Three letter code: NOK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VC9
History
Create componentSep 19, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=C(NC1C(O)C(O)C(NC1)CO)C
CACTVS 3.341CC(=O)N[CH]1CN[CH](CO)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CC(=O)NC1CNC(C(C1O)O)CO

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SMILES CANONICAL

CACTVS 3.341CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC(=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-LXGUWJNJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
OpenEye OEToolkits 1.5.0N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]ethanamide

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PDB entries

Showing all 5 items

PDB-2vc9:
Family 89 Glycoside Hydrolase from Clostridium perfringens in complex with 2-acetamido-1,2-dideoxynojirmycin

PDB-3suv:
Crystal structure of beta-hexosaminidase from Paenibacillus sp. TS12 in complex with NHAc-DNJ

PDB-5bxr:
LNBase in complex with LNB-NHAcDNJ

PDB-5g5k:
Crystal structure of NagZ from Pseudomonas aeruginosa in complex with the inhibitor 2-acetamido-1,2-dideoxynojirimycin

PDB-5ly7:
Crystal structure of NagZ H174A mutant from Pseudomonas aeruginosa in complex with the inhibitor 2-acetamido-1,2-dideoxynojirimycin

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