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- ChemComp-62N: N-{[4-(trifluoromethyl)benzoyl]carbamoyl}-beta-D-glucopyranosylamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 62N
NameName: N-{[4-(trifluoromethyl)benzoyl]carbamoyl}-beta-D-glucopyranosylamine

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Chemical information

Composition
Formula: C15H17F3N2O7 / Number of atoms: 44 / Formula weight: 394.3 / Formal charge: 0
Others

3zcq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 62N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZCQ
History
Create componentNov 22, 2012
Initial releaseDec 11, 2013
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 12.01O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(cc2)C(F)(F)F
CACTVS 3.370OC[CH]1O[CH](NC(=O)NC(=O)c2ccc(cc2)C(F)(F)F)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc(cc2)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C15H17F3N2O7/c16-15(17,18)7-3-1-6(2-4-7)12(25)19-14(26)20-13-11(24)10(23)9(22)8(5-21)27-13/h1-4,8-11,13,21-24H,5H2,(H2,19,20,25,26)/t8-,9-,10+,11-,13-/m1/s1

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InChIKey

InChI 1.03YLSASLPOLFYUDU-BZNQNGANSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[4-(trifluoromethyl)benzoyl]carbamoyl}-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.7.6N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]-4-(trifluoromethyl)benzamide

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PDB entries

Showing all 1 items

PDB-3zcq:
Rabbit muscle glycogen phosphorylase b in complex with N-(4- trifluoromethyl-benzoyl)-N-beta-D-glucopyranosyl urea determined at 2. 15 A resolution

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