Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CWJ : Summary

Code

CWJ

One-letter code

X

Molecule name

5-methoxy-2-methyl-1H-indole

Systematic names

ProgramVersionName
ACDLabs 12.01 5-methoxy-2-methyl-1H-indole
OpenEye OEToolkits 2.0.6 5-methoxy-2-methyl-1~{H}-indole

Formula

C10 H11 N O

Formal charge

0

Molecular weight

161.2 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12ccc(cc1cc(C)n2)OC
SMILES CACTVS 3.385 COc1ccc2[nH]c(C)cc2c1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc2cc(ccc2[nH]1)OC
Canonical SMILES CACTVS 3.385 COc1ccc2[nH]c(C)cc2c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc2cc(ccc2[nH]1)OC

IUPAC InChI

InChI=1S/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3

IUPAC InChI key

VSWGLJOQFUMFOQ-UHFFFAOYSA-N
CWJ

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-05

Last modified at

2017-12-22

Status

Released

Obsoleted

Not Assigned