Chemical Components in the PDB

pdbe.org/chem
spacer

8PR : Summary

Code

8PR

One-letter code

X

Molecule name

Paroxetine

Synonyms

(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine

Systematic names

ProgramVersionName
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

Formula

C19 H20 F N O3

Formal charge

0

Molecular weight

329.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)C2CCNCC2COc3ccc4OCOc4c3
SMILES CACTVS 3.370 Fc1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4OCOc4c3
SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)F
Canonical SMILES CACTVS 3.370 Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F

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
8PR

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-11

Last modified at

2012-09-21

Status

Released

Obsoleted

Not Assigned