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- ChemComp-JN2: 3-(4-fluorophenyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: JN2
NameName: 3-(4-fluorophenyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide

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Chemical information

Composition
Formula: C19H20FNO6 / Number of atoms: 47 / Formula weight: 377.364 / Formal charge: 0
Others

6r0h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JN2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R0H
History
Create componentMar 13, 2019
Initial releaseApr 10, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385OC[CH]1O[CH](NC(=O)c2cccc(c2)c3ccc(F)cc3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)NC2C(C(C(C(O2)CO)O)O)O)c3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](NC(=O)c2cccc(c2)c3ccc(F)cc3)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)c3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C19H20FNO6/c20-13-6-4-10(5-7-13)11-2-1-3-12(8-11)18(26)21-19-17(25)16(24)15(23)14(9-22)27-19/h1-8,14-17,19,22-25H,9H2,(H,21,26)/t14-,15-,16+,17-,19-/m1/s1

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InChIKey

InChI 1.03ZNFXGMNTWYBCJQ-OGJJZOIMSA-N

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PDB entries

Showing all 1 items

PDB-6r0h:
Glycogen Phosphorylase b in complex with 3

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