Chemical Components in the PDB

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JJG : Summary

Code

JJG

One-letter code

X

Molecule name

4-[2-(phenylsulfanyl)ethyl]morpholine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[2-(phenylsulfanyl)ethyl]morpholine
OpenEye OEToolkits 2.0.6 4-(2-phenylsulfanylethyl)morpholine

Formula

C12 H17 N O S

Formal charge

0

Molecular weight

223.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1COCCN1CCSc2ccccc2
SMILES CACTVS 3.385 C1CN(CCO1)CCSc2ccccc2
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)SCCN2CCOCC2
Canonical SMILES CACTVS 3.385 C1CN(CCO1)CCSc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)SCCN2CCOCC2

IUPAC InChI

InChI=1S/C12H17NOS/c1-2-4-12(5-3-1)15-11-8-13-6-9-14-10-7-13/h1-5H,6-11H2

IUPAC InChI key

QDTNFZGZGSMNCU-UHFFFAOYSA-N
JJG

wwPDB Information

Atom count

32 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-10

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned