Chemical Components in the PDB

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MS7 : Summary

Code

MS7

One-letter code

X

Molecule name

O-benzyl-N-methyl-L-tyrosinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 O-benzyl-N-methyl-L-tyrosinamide
OpenEye OEToolkits 1.7.0 (2S)-2-azanyl-N-methyl-3-(4-phenylmethoxyphenyl)propanamide

Formula

C17 H20 N2 O2

Formal charge

0

Molecular weight

284.353 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

ZMTWQALRHGTUHL-INIZCTEOSA-N
MS7

wwPDB Information

Atom count

41 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned