Chemical Components in the PDB

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4WD : Summary

Code

4WD

One-letter code

X

Molecule name

(5~{Z})-5-[(3-ethynyl-4-methoxy-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (5~{Z})-5-[(3-ethynyl-4-methoxy-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Formula

C13 H9 N O2 S2

Formal charge

0

Molecular weight

275.346 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(C=C2SC(=S)NC2=O)cc1C#C
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1C#C)C=C2C(=O)NC(=S)S2
Canonical SMILES CACTVS 3.385 COc1ccc(\C=C2/SC(=S)NC2=O)cc1C#C
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1C#C)/C=C\2/C(=O)NC(=S)S2

IUPAC InChI

InChI=1S/C13H9NO2S2/c1-3-9-6-8(4-5-10(9)16-2)7-11-12(15)14-13(17)18-11/h1,4-7H,2H3,(H,14,15,17)/b11-7-

IUPAC InChI key

RTWZVEFITSUGJS-XFFZJAGNSA-N
4WD

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-06

Last modified at

2022-03-18

Status

Released

Obsoleted

Not Assigned