Chemical Components in the PDB

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JGJ : Summary

Code

JGJ

One-letter code

X

Molecule name

2-methoxy-N-[(1R)-1-phenylethyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methoxy-N-[(1R)-1-phenylethyl]acetamide
OpenEye OEToolkits 2.0.6 2-methoxy-~{N}-[(1~{R})-1-phenylethyl]ethanamide

Formula

C11 H15 N O2

Formal charge

0

Molecular weight

193.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(NC(C)c1ccccc1)(=O)COC
SMILES CACTVS 3.385 COCC(=O)N[CH](C)c1ccccc1
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccccc1)NC(=O)COC
Canonical SMILES CACTVS 3.385 COCC(=O)N[C@H](C)c1ccccc1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](c1ccccc1)NC(=O)COC

IUPAC InChI

InChI=1S/C11H15NO2/c1-9(12-11(13)8-14-2)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,12,13)/t9-/m1/s1

IUPAC InChI key

LJEDIKNIRTZHGK-SECBINFHSA-N
JGJ

wwPDB Information

Atom count

29 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-10

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned