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- ChemComp-AXS: 1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: AXS
NameName: 1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine

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Chemical information

Composition
Formula: C12H16FNO / Number of atoms: 31 / Formula weight: 209.26 / Formal charge: 0
Others

5q1v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AXS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Q1V
History
Create componentJul 28, 2017
Initial releaseAug 8, 2018
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 3.385Fc1ccc(CNC[CH]2CCCO2)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CNCC2CCCO2)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(CNC[C@H]2CCCO2)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CNC[C@H]2CCCO2)F

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InChI

InChI 1.03InChI=1S/C12H16FNO/c13-11-5-3-10(4-6-11)8-14-9-12-2-1-7-15-12/h3-6,12,14H,1-2,7-9H2/t12-/m1/s1

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InChIKey

InChI 1.03SLYWRVMUMWKSOX-GFCCVEGCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine

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PDB entries

Showing all 3 items

PDB-5q1v:
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000166a

PDB-5r5v:
PanDDA analysis group deposition -- Crystal Structure of FIBRINOGEN-LIKE GLOBE DOMAIN OF HUMAN TENASCIN-C in complex with Z2856434824

PDB-5rwj:
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2856434824

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