Chemical Components in the PDB

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WDN : Summary

Code

WDN

One-letter code

X

Molecule name

methyl N-methyl-N-(thiophene-3-carbonyl)glycinate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl N-methyl-N-(thiophene-3-carbonyl)glycinate
OpenEye OEToolkits 2.0.7 methyl 2-[methyl(thiophen-3-ylcarbonyl)amino]ethanoate

Formula

C9 H11 N O3 S

Formal charge

0

Molecular weight

213.254 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(CC(=O)OC)C(=O)c1ccsc1
SMILES CACTVS 3.385 COC(=O)CN(C)C(=O)c1cscc1
SMILES OpenEye OEToolkits 2.0.7 CN(CC(=O)OC)C(=O)c1ccsc1
Canonical SMILES CACTVS 3.385 COC(=O)CN(C)C(=O)c1cscc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(CC(=O)OC)C(=O)c1ccsc1

IUPAC InChI

InChI=1S/C9H11NO3S/c1-10(5-8(11)13-2)9(12)7-3-4-14-6-7/h3-4,6H,5H2,1-2H3

IUPAC InChI key

DGJIUWOYENJXFN-UHFFFAOYSA-N
WDN

wwPDB Information

Atom count

25 (14 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