Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

WL0 : Summary

Code

WL0

One-letter code

X

Molecule name

3-[(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7 3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propane-1-sulfonic acid

Formula

C11 H12 N2 O3 S4

Formal charge

0

Molecular weight

348.485 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C1SC(=NN1c1ccccc1)SCCCS(=O)(=O)O
SMILES CACTVS 3.385 O[S](=O)(=O)CCCSC1=NN(C(=S)S1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N2C(=S)SC(=N2)SCCCS(=O)(=O)O
Canonical SMILES CACTVS 3.385 O[S](=O)(=O)CCCSC1=NN(C(=S)S1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N2C(=S)SC(=N2)SCCCS(=O)(=O)O

IUPAC InChI

InChI=1S/C11H12N2O3S4/c14-20(15,16)8-4-7-18-10-12-13(11(17)19-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,15,16)

IUPAC InChI key

RPZFQBBXJDLRSJ-UHFFFAOYSA-N
WL0

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-15

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned