Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

8AE : Summary

Code

8AE

One-letter code

X

Molecule name

4-(cyclobutylmethoxy)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(cyclobutylmethoxy)benzamide

Formula

C12 H15 N O2

Formal charge

0

Molecular weight

205.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1ccc(OCC2CCC2)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)N)OCC2CCC2
Canonical SMILES CACTVS 3.385 NC(=O)c1ccc(OCC2CCC2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)N)OCC2CCC2

IUPAC InChI

InChI=1S/C12H15NO2/c13-12(14)10-4-6-11(7-5-10)15-8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H2,13,14)

IUPAC InChI key

BFGNGDGWDOFCPT-UHFFFAOYSA-N
8AE

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-07

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned