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- ChemComp-ZXA: N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZXA
NameName: N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}acetamide

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Chemical information

Composition
Formula: C9H18N2O4 / Number of atoms: 33 / Formula weight: 218.25 / Formal charge: 0
Others

2zxa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZXA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZXA
History
Create componentDec 24, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(NCC1NC(C(O)C(O)C1O)C)C
CACTVS 3.341C[CH]1N[CH](CNC(C)=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CC1C(C(C(C(N1)CNC(=O)C)O)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1N[C@H](CNC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)C)O)O)O

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InChI

InChI 1.03InChI=1S/C9H18N2O4/c1-4-7(13)9(15)8(14)6(11-4)3-10-5(2)12/h4,6-9,11,13-15H,3H2,1-2H3,(H,10,12)/t4-,6+,7+,8+,9+/m0/s1

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InChIKey

InChI 1.03PCXCXTZASITUBF-GDJKBKKHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}acetamide
OpenEye OEToolkits 1.5.0N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-yl]methyl]ethanamide

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PDB entries

Showing all 1 items

PDB-2zxa:
alpha-L-fucosidase complexed with inhibitor, FNJ-acetyl

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