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- ChemComp-8PR: Paroxetine -

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Basic information

EntryDatabase: PDB chemical components / ID: 8PR
NameName: Paroxetine
Synonyms: (3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine

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Chemical information

Composition
Formula: C19H20FNO3 / Number of atoms: 44 / Formula weight: 329.365 / Formal charge: 0
Others

3sp0
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: 8PR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SP0
History
Create componentJul 11, 2011
Initial releaseSep 21, 2012
Modify synonymsJun 5, 2020
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 12.01Fc1ccc(cc1)C2CCNCC2COc3ccc4OCOc4c3
CACTVS 3.370Fc1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4OCOc4c3
OpenEye OEToolkits 1.7.2c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)F

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SMILES CANONICAL

CACTVS 3.370Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3
OpenEye OEToolkits 1.7.2c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F

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InChI

InChI 1.03InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1

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InChIKey

InChI 1.03AHOUBRCZNHFOSL-YOEHRIQHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine
OpenEye OEToolkits 1.7.2(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine

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