Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5MI : Summary

Code

5MI

One-letter code

X

Molecule name

5-METHYL INDOLE

Systematic names

ProgramVersionName
ACDLabs 12.01 5-methyl-1H-indole
OpenEye OEToolkits 1.9.2 5-methyl-1H-indole

Formula

C9 H9 N

Formal charge

0

Molecular weight

131.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc2c1ccn2)C
SMILES CACTVS 3.385 Cc1ccc2[nH]ccc2c1
SMILES OpenEye OEToolkits 1.9.2 Cc1ccc2c(c1)cc[nH]2
Canonical SMILES CACTVS 3.385 Cc1ccc2[nH]ccc2c1
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccc2c(c1)cc[nH]2

IUPAC InChI

InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3

IUPAC InChI key

YPKBCLZFIYBSHK-UHFFFAOYSA-N
5MI

wwPDB Information

Atom count

19 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-23

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned