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- ChemComp-TA9: 9-oxo-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TA9
NameName: 9-oxo-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-yl]methyl]fluorene-1-carboxamide

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Chemical information

Composition
Formula: C21H22N2O5 / Number of atoms: 50 / Formula weight: 382.41 / Formal charge: 0
Others

2xii

Type: non-polymer / PDB classification: HETAIN / Three letter code: TA9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XII
History
Create componentJun 30, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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=C3c4ccccc4c2cccc(C(=O)NCC1NC(C(O)C(O)C1O)C)c23
CACTVS 3.352C[CH]1N[CH](CNC(=O)c2cccc3c4ccccc4C(=O)c23)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.6.1CC1C(C(C(C(N1)CNC(=O)c2cccc-3c2C(=O)c4c3cccc4)O)O)O

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SMILES CANONICAL

CACTVS 3.352C[C@@H]1N[C@H](CNC(=O)c2cccc3c4ccccc4C(=O)c23)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.6.1C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)c2cccc-3c2C(=O)c4c3cccc4)O)O)O

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InChI

InChI 1.03InChI=1S/C21H22N2O5/c1-10-17(24)20(27)19(26)15(23-10)9-22-21(28)14-8-4-7-12-11-5-2-3-6-13(11)18(25)16(12)14/h2-8,10,15,17,19-20,23-24,26-27H,9H2,1H3,(H,22,28)/t10-,15+,17+,19+,20+/m0/s1

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InChIKey

InChI 1.03NQPIYVRYYGVNCF-KOOFZGQNSA-N

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SYSTEMATIC NAME

ACDLabs 10.049-oxo-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}-9H-fluorene-1-carboxamide
OpenEye OEToolkits 1.6.19-oxo-N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-yl]methyl]fluorene-1-carboxamide

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PDB entries

Showing all 1 items

PDB-2xii:
CRYSTAL STRUCTURE OF AN ALPHA-L-FUCOSIDASE GH29 FROM BACTEROIDES THETAIOTAOMICRON IN COMPLEX WITH AN EXTENDED 9-FLUORENONE IMINOSUGAR INHIBITOR

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