Chemical Components in the PDB

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GE8 : Summary

Code

GE8

One-letter code

X

Molecule name

2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)propanamide

Formula

C13 H18 Cl N O2 S

Formal charge

0

Molecular weight

287.806 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCS
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C(=O)NCCCS)Oc1ccc(cc1)Cl
Canonical SMILES CACTVS 3.385 CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCS
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C(=O)NCCCS)Oc1ccc(cc1)Cl

IUPAC InChI

InChI=1S/C13H18ClNO2S/c1-13(2,12(16)15-8-3-9-18)17-11-6-4-10(14)5-7-11/h4-7,18H,3,8-9H2,1-2H3,(H,15,16)

IUPAC InChI key

NOEIHAKSVWIMBY-UHFFFAOYSA-N
GE8

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

2018-09-13

Last modified at

2019-02-22

Status

Released

Obsoleted

Not Assigned