Chemical Components in the PDB

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NSJ : Summary

Code

NSJ

One-letter code

X

Molecule name

3-[(thiomorpholin-4-yl)methyl]phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(thiomorpholin-4-yl)methyl]phenol
OpenEye OEToolkits 2.0.6 3-(thiomorpholin-4-ylmethyl)phenol

Formula

C11 H15 N O S

Formal charge

0

Molecular weight

209.308 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCSCC1)Cc2cccc(c2)O
SMILES CACTVS 3.385 Oc1cccc(CN2CCSCC2)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)O)CN2CCSCC2
Canonical SMILES CACTVS 3.385 Oc1cccc(CN2CCSCC2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)O)CN2CCSCC2

IUPAC InChI

InChI=1S/C11H15NOS/c13-11-3-1-2-10(8-11)9-12-4-6-14-7-5-12/h1-3,8,13H,4-7,9H2

IUPAC InChI key

NSDQSEGFFDPDRA-UHFFFAOYSA-N
NSJ

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-28

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned