Chemical Components in the PDB

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E9M : Summary

Code

E9M

One-letter code

W

Molecule name

N-methyl-L-tryptophan

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-L-tryptophan
OpenEye OEToolkits 1.7.6 (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid

Formula

C12 H14 N2 O2

Formal charge

0

Molecular weight

218.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C)C(Cc1cnc2c1cccc2)C(=O)O
SMILES CACTVS 3.385 CN[CH](Cc1c[nH]c2ccccc12)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CNC(Cc1c[nH]c2c1cccc2)C(=O)O
Canonical SMILES CACTVS 3.385 CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O

IUPAC InChI

InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1

IUPAC InChI key

CZCIKBSVHDNIDH-NSHDSACASA-N
E9M

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

TRP

Defined at

2017-12-14

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned