TJV

1,3-benzodioxole-5-carbothioamide

Created:	2020-03-23
Last modified:	2020-06-10

Find Related PDB Entry
1 entries where TJV is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	19
Chiral Atom Count	0
Bond Count	20
Aromatic Bond Count	6

2D diagram of TJV

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1,3-benzodioxole-5-carbothioamide
Systematic Name (OpenEye OEToolkits)	1,3-benzodioxole-5-carbothioamide
Formula	C₈ H₇ N O₂ S
Molecular Weight	181.212
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c1OCOc1ccc2C(N)=S
SMILES	CACTVS	3.385	NC(=S)c1ccc2OCOc2c1
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=S)N)OCO2
Canonical SMILES	CACTVS	3.385	NC(=S)c1ccc2OCOc2c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=S)N)OCO2
InChI	InChI	1.03	InChI=1S/C8H7NO2S/c9-8(12)5-1-2-6-7(3-5)11-4-10-6/h1-3H,4H2,(H2,9,12)
InChIKey	InChI	1.03	YHXXBQMLJHUUJU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2776126

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.