E9M

N-methyl-L-tryptophan

Created:	2017-12-14
Last modified:	2024-09-27

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1 entries where E9M is found as a standalone ligand3 entries where E9M is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	1
Bond Count	31
Aromatic Bond Count	10

2D diagram of E9M

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Chemical Component Summary
Name	N-methyl-L-tryptophan
Systematic Name (OpenEye OEToolkits)	(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
Formula	C₁₂ H₁₄ N₂ O₂
Molecular Weight	218.252
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	CZCIKBSVHDNIDH-NSHDSACASA-N

Related Resource References

Resource Name	Reference
PubChem	160511, 6921653
ChEMBL	CHEMBL552941
ChEBI	CHEBI:15334, CHEBI:57283
CCDC/CSD	WAJBIS

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.