JAB

1,2-oxazole-5-carbothioamide

Created:	2019-02-13
Last modified:	2020-02-26

Find Related PDB Entry
1 entries where JAB 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	12
Chiral Atom Count	0
Bond Count	12
Aromatic Bond Count	5

2D diagram of JAB

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1,2-oxazole-5-carbothioamide
Systematic Name (OpenEye OEToolkits)	1,2-oxazole-5-carbothioamide
Formula	C₄ H₄ N₂ O S
Molecular Weight	128.152
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC(=S)c1oncc1
SMILES	OpenEye OEToolkits	2.0.7	c1cnoc1C(=S)N
Canonical SMILES	CACTVS	3.385	NC(=S)c1oncc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cnoc1C(=S)N
InChI	InChI	1.03	InChI=1S/C4H4N2OS/c5-4(8)3-1-2-6-7-3/h1-2H,(H2,5,8)
InChIKey	InChI	1.03	CEDRGDFENMZKCQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	2799515

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.