Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

8M5 : Summary

Code

8M5

One-letter code

X

Molecule name

1-methyl-N-phenyl-indole-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-methyl-N-phenyl-1H-indole-3-carboxamide
OpenEye OEToolkits 1.9.2 1-methyl-N-phenyl-indole-3-carboxamide

Formula

C16 H14 N2 O

Formal charge

0

Molecular weight

250.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2c1ccccc1n(c2)C)Nc3ccccc3
SMILES CACTVS 3.385 Cn1cc(C(=O)Nc2ccccc2)c3ccccc13
SMILES OpenEye OEToolkits 1.9.2 Cn1cc(c2c1cccc2)C(=O)Nc3ccccc3
Canonical SMILES CACTVS 3.385 Cn1cc(C(=O)Nc2ccccc2)c3ccccc13
Canonical SMILES OpenEye OEToolkits 1.9.2 Cn1cc(c2c1cccc2)C(=O)Nc3ccccc3

IUPAC InChI

InChI=1S/C16H14N2O/c1-18-11-14(13-9-5-6-10-15(13)18)16(19)17-12-7-3-2-4-8-12/h2-11H,1H3,(H,17,19)

IUPAC InChI key

OEZFAXRACDZTJB-UHFFFAOYSA-N
8M5

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-17

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned