Chemical Components in the PDB

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ZSJ : Summary

Code

ZSJ

One-letter code

X

Molecule name

2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-({[4-(methylsulfanyl)phenyl]methyl}amino)ethan-1-ol
OpenEye OEToolkits 2.0.7 2-[(4-methylsulfanylphenyl)methylamino]ethanol

Formula

C10 H15 N O S

Formal charge

0

Molecular weight

197.297 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CSc1ccc(CNCCO)cc1
SMILES CACTVS 3.385 CSc1ccc(CNCCO)cc1
SMILES OpenEye OEToolkits 2.0.7 CSc1ccc(cc1)CNCCO
Canonical SMILES CACTVS 3.385 CSc1ccc(CNCCO)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CSc1ccc(cc1)CNCCO

IUPAC InChI

InChI=1S/C10H15NOS/c1-13-10-4-2-9(3-5-10)8-11-6-7-12/h2-5,11-12H,6-8H2,1H3

IUPAC InChI key

MXNHNDNJEDGUBO-UHFFFAOYSA-N
ZSJ

wwPDB Information

Atom count

28 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-28

Last modified at

2021-08-27

Status

Released

Obsoleted

Not Assigned