Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

REH : Summary

Code

REH

One-letter code

X

Molecule name

1-(4-fluoranylspiro[2~{H}-indole-3,1'-cyclobutane]-1-yl)ethanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 1-(4-fluoranylspiro[2~{H}-indole-3,1'-cyclobutane]-1-yl)ethanone

Formula

C13 H14 F N O

Formal charge

0

Molecular weight

219.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)N1CC2(CCC2)c3c(F)cccc13
SMILES OpenEye OEToolkits 3.1.0.0 CC(=O)N1CC2(CCC2)c3c1cccc3F
Canonical SMILES CACTVS 3.385 CC(=O)N1CC2(CCC2)c3c(F)cccc13
Canonical SMILES OpenEye OEToolkits 3.1.0.0 CC(=O)N1CC2(CCC2)c3c1cccc3F

IUPAC InChI

InChI=1S/C13H14FNO/c1-9(16)15-8-13(6-3-7-13)12-10(14)4-2-5-11(12)15/h2,4-5H,3,6-8H2,1H3

IUPAC InChI key

WXJBYBVEXXHQQN-UHFFFAOYSA-N
REH

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-30

Last modified at

2022-12-09

Status

Released

Obsoleted

Not Assigned