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- ChemComp-ZX8: 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: ZX8
NameName: N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}-1-benzofuran-2-carboxamide

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Chemical information

Composition
Formula: C16H20N2O5 / Number of atoms: 43 / Formula weight: 320.34 / Formal charge: 0
Others

2zx8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZX8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZX8
History
Create componentDec 22, 2008
Modify aromatic flagJun 4, 2011
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(c2oc1ccccc1c2)NCC3NC(C)C(O)C(O)C3O
CACTVS 3.341C[CH]1N[CH](CNC(=O)c2oc3ccccc3c2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CC1C(C(C(C(N1)CNC(=O)c2cc3ccccc3o2)O)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1N[C@H](CNC(=O)c2oc3ccccc3c2)[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)c2cc3ccccc3o2)O)O)O

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InChI

InChI 1.03InChI=1S/C16H20N2O5/c1-8-13(19)15(21)14(20)10(18-8)7-17-16(22)12-6-9-4-2-3-5-11(9)23-12/h2-6,8,10,13-15,18-21H,7H2,1H3,(H,17,22)/t8-,10+,13+,14+,15+/m0/s1

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InChIKey

InChI 1.03WSXUKLGXIBOXHU-QFJYNZAASA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}-1-benzofuran-2-carboxamide
OpenEye OEToolkits 1.5.0N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-yl]methyl]-1-benzofuran-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2zx8:
alpha-L-fucosidase complexed with inhibitor, F10-2C-O

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