Chemical Components in the PDB

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W4R : Summary

Code

W4R

One-letter code

X

Molecule name

methyl N-[(2,6-dichlorophenyl)acetyl]-N-methylglycinate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl N-[(2,6-dichlorophenyl)acetyl]-N-methylglycinate
OpenEye OEToolkits 2.0.7 methyl 2-[2-[2,6-bis(chloranyl)phenyl]ethanoyl-methyl-amino]ethanoate

Formula

C12 H13 Cl2 N O3

Formal charge

0

Molecular weight

290.143 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(Cl)c1CC(=O)N(C)CC(=O)OC
SMILES CACTVS 3.385 COC(=O)CN(C)C(=O)Cc1c(Cl)cccc1Cl
SMILES OpenEye OEToolkits 2.0.7 CN(CC(=O)OC)C(=O)Cc1c(cccc1Cl)Cl
Canonical SMILES CACTVS 3.385 COC(=O)CN(C)C(=O)Cc1c(Cl)cccc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(CC(=O)OC)C(=O)Cc1c(cccc1Cl)Cl

IUPAC InChI

InChI=1S/C12H13Cl2NO3/c1-15(7-12(17)18-2)11(16)6-8-9(13)4-3-5-10(8)14/h3-5H,6-7H2,1-2H3

IUPAC InChI key

LGBOFWZQOIRSJS-UHFFFAOYSA-N
W4R

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned