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E3J : Summary

Code

E3J

One-letter code

X

Molecule name

~{N}-(2-morpholin-4-ylethyl)-2-sulfanyl-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(2-morpholin-4-ylethyl)-2-sulfanyl-benzamide

Formula

C13 H18 N2 O2 S

Formal charge

0

Molecular weight

266.359 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Sc1ccccc1C(=O)NCCN2CCOCC2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(=O)NCCN2CCOCC2)S
Canonical SMILES CACTVS 3.385 Sc1ccccc1C(=O)NCCN2CCOCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(=O)NCCN2CCOCC2)S

IUPAC InChI

InChI=1S/C13H18N2O2S/c16-13(11-3-1-2-4-12(11)18)14-5-6-15-7-9-17-10-8-15/h1-4,18H,5-10H2,(H,14,16)

IUPAC InChI key

ZLDHBHAHQHKIKU-UHFFFAOYSA-N
E3J

wwPDB Information

Atom count

36 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-23

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned