PXK

6-(4,4-dimethylpent-2-ynyl)-4~{H}-pyrrolo[2,3-d][1,3]thiazole

Created:	2010-12-16
Last modified:	2020-02-13

Find Related PDB Entry
1 entries where PXK 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	29
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	9

2D diagram of PXK

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-(4,4-dimethylpent-2-ynyl)-4~{H}-pyrrolo[2,3-d][1,3]thiazole
Systematic Name (OpenEye OEToolkits)	6-(4,4-dimethylpent-2-ynyl)-4~{H}-pyrrolo[2,3-d][1,3]thiazole
Formula	C₁₂ H₁₄ N₂ S
Molecular Weight	218.318
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)(C)C#CCc1c[nH]c2ncsc12
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)C#CCc1c[nH]c2c1scn2
Canonical SMILES	CACTVS	3.385	CC(C)(C)C#CCc1c[nH]c2ncsc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)C#CCc1c[nH]c2c1scn2
InChI	InChI	1.03	InChI=1S/C12H14N2S/c1-12(2,3)6-4-5-9-7-13-11-10(9)15-8-14-11/h7-8,13H,5H2,1-3H3
InChIKey	InChI	1.03	JBYBLGDRQOCKRZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	54669583

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.