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- ChemComp-XHA: 2-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: XHA
NameName: 2-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]-~{N}-methyl-ethanamide

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Chemical information

Composition
Formula: C18H25F3N2O4 / Number of atoms: 52 / Formula weight: 390.397 / Formal charge: 0
Others

5m7u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XHA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M7U
History
Create componentOct 28, 2016
Initial releaseMar 29, 2017
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

CACTVS 3.385CNC(=O)C[CH]1[CH](O)[CH](O)[CH](CO)N1CCCc2cccc(c2)C(F)(F)F
OpenEye OEToolkits 2.0.6CNC(=O)CC1C(C(C(N1CCCc2cccc(c2)C(F)(F)F)CO)O)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCc2cccc(c2)C(F)(F)F
OpenEye OEToolkits 2.0.6CNC(=O)C[C@@H]1[C@@H]([C@@H]([C@H](N1CCCc2cccc(c2)C(F)(F)F)CO)O)O

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InChI

InChI 1.03InChI=1S/C18H25F3N2O4/c1-22-15(25)9-13-16(26)17(27)14(10-24)23(13)7-3-5-11-4-2-6-12(8-11)18(19,20)21/h2,4,6,8,13-14,16-17,24,26-27H,3,5,7,9-10H2,1H3,(H,22,25)/t13-,14-,16+,17-/m1/s1

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InChIKey

InChI 1.03CCWQIKVWFWMBMG-TXCZRRACSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]-~{N}-methyl-ethanamide

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PDB entries

Showing all 1 items

PDB-5m7u:
Structure of human O-GlcNAc hydrolase with new iminocyclitol type inhibitor

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