Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

41X : Summary

Code

41X

One-letter code

X

Molecule name

(2R)-2-[(R)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine

Synonyms

Reboxetine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-[(R)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine
OpenEye OEToolkits 1.9.2 (2R)-2-[(R)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine

Formula

C19 H23 N O3

Formal charge

0

Molecular weight

313.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCOc1ccccc1OC(C2OCCNC2)c3ccccc3
SMILES CACTVS 3.385 CCOc1ccccc1O[CH]([CH]2CNCCO2)c3ccccc3
SMILES OpenEye OEToolkits 1.9.2 CCOc1ccccc1OC(c2ccccc2)C3CNCCO3
Canonical SMILES CACTVS 3.385 CCOc1ccccc1O[C@@H]([C@H]2CNCCO2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.9.2 CCOc1ccccc1O[C@H](c2ccccc2)[C@H]3CNCCO3

IUPAC InChI

InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1

IUPAC InChI key

CBQGYUDMJHNJBX-RTBURBONSA-N
41X

wwPDB Information

Atom count

46 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned