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8PR : Summary
Code
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8PR
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One-letter code
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X
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Molecule name
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Paroxetine
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Synonyms
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(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine
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Systematic names
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Formula
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C19 H20 F N O3
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Formal charge
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0
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Molecular weight
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329.365 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Fc1ccc(cc1)C2CCNCC2COc3ccc4OCOc4c3 |
SMILES
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CACTVS |
3.370 |
Fc1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4OCOc4c3 |
SMILES
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OpenEye OEToolkits |
1.7.2 |
c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)F |
Canonical SMILES
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CACTVS |
3.370 |
Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F |
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IUPAC InChI | InChI=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 |
IUPAC InChI key | AHOUBRCZNHFOSL-YOEHRIQHSA-N |
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wwPDB Information |
Atom count
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44 (24 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAD
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2011-07-11
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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