Chemical Components in the PDB

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29E : Summary

Code

29E

One-letter code

X

Molecule name

(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine

Synonyms

Duloxetine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine
OpenEye OEToolkits 1.7.6 (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1-amine

Formula

C18 H19 N O S

Formal charge

0

Molecular weight

297.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c1cccc2c1cccc2)C(c3sccc3)CCNC
SMILES CACTVS 3.385 CNCC[CH](Oc1cccc2ccccc12)c3sccc3
SMILES OpenEye OEToolkits 1.7.6 CNCCC(c1cccs1)Oc2cccc3c2cccc3
Canonical SMILES CACTVS 3.385 CNCC[C@H](Oc1cccc2ccccc12)c3sccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CNCC[C@@H](c1cccs1)Oc2cccc3c2cccc3

IUPAC InChI

InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1

IUPAC InChI key

ZEUITGRIYCTCEM-KRWDZBQOSA-N
29E

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-11

Last modified at

2020-04-05

Status

Released

Obsoleted

Not Assigned