MS7

O-benzyl-N-methyl-L-tyrosinamide

Created:	2010-05-05
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where MS7 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	12

2D diagram of MS7

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	O-benzyl-N-methyl-L-tyrosinamide
Systematic Name (OpenEye OEToolkits)	(2S)-2-azanyl-N-methyl-3-(4-phenylmethoxyphenyl)propanamide
Formula	C₁₇ H₂₀ N₂ O₂
Molecular Weight	284.353
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC)C(N)Cc2ccc(OCc1ccccc1)cc2
SMILES	CACTVS	3.370	CNC(=O)[CH](N)Cc1ccc(OCc2ccccc2)cc1
SMILES	OpenEye OEToolkits	1.7.0	CNC(=O)C(Cc1ccc(cc1)OCc2ccccc2)N
Canonical SMILES	CACTVS	3.370	CNC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.0	CNC(=O)[C@H](Cc1ccc(cc1)OCc2ccccc2)N
InChI	InChI	1.03	InChI=1S/C17H20N2O2/c1-19-17(20)16(18)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14/h2-10,16H,11-12,18H2,1H3,(H,19,20)/t16-/m0/s1
InChIKey	InChI	1.03	ZMTWQALRHGTUHL-INIZCTEOSA-N

Related Resource References

Resource Name	Reference
PubChem	14505567

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.