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- ChemComp-68P: (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 68P
NameName: (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

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Chemical information

Composition
Formula: C20H21FN2O / Number of atoms: 45 / Formula weight: 324.392 / Formal charge: 0
Others

5i73

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 68P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I73
History
Create componentFeb 17, 2016
Initial releaseApr 13, 2016
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 12.01c1(ccc(cc1)F)C3(OCc2c3ccc(C#N)c2)CCCN(C)C
CACTVS 3.385CN(C)CCC[C]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3
OpenEye OEToolkits 2.0.4CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F

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SMILES CANONICAL

CACTVS 3.385CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3ccc(F)cc3
OpenEye OEToolkits 2.0.4CN(C)CCC[C@@]1(c2ccc(cc2CO1)C#N)c3ccc(cc3)F

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InChI

InChI 1.03InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

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InChIKey

InChI 1.03WSEQXVZVJXJVFP-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
OpenEye OEToolkits 2.0.4(1~{S})-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3~{H}-2-benzofuran-5-carbonitrile

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PDB entries

Showing all 4 items

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X-ray structure of the ts3 human serotonin transporter complexed with s-citalopram at the central site

PDB-5i73:
X-ray structure of the ts3 human serotonin transporter complexed with s-citalopram at the central and allosteric sites

PDB-5i75:
X-ray structure of the ts3 human serotonin transporter complexed with s-citalopram at the central site and Br-citalopram at the allosteric site

PDB-8i3v:
Cryo-EM structure of human norepinephrine transporter NET in the presence of the antidepressant escitalopram in an inward-open state at resolution of 2.85 angstrom.

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