GJI

3-methyl-1-(2-piperazin-1-yl-1,3-thiazol-4-yl)-2,5,6,7-tetrahydroisoindol-4-one

Created:	2022-02-03
Last modified:	2022-09-28

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1 entries where GJI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	10

2D diagram of GJI

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Chemical Component Summary
Name	3-methyl-1-(2-piperazin-1-yl-1,3-thiazol-4-yl)-2,5,6,7-tetrahydroisoindol-4-one
Systematic Name (OpenEye OEToolkits)	3-methyl-1-(2-piperazin-1-yl-1,3-thiazol-4-yl)-2,5,6,7-tetrahydroisoindol-4-one
Formula	C₁₆ H₂₀ N₄ O S
Molecular Weight	316.421
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1[nH]c(c2CCCC(=O)c12)c3csc(n3)N4CCNCC4
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2c(c([nH]1)c3csc(n3)N4CCNCC4)CCCC2=O
Canonical SMILES	CACTVS	3.385	Cc1[nH]c(c2CCCC(=O)c12)c3csc(n3)N4CCNCC4
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c2c(c([nH]1)c3csc(n3)N4CCNCC4)CCCC2=O
InChI	InChI	1.06	InChI=1S/C16H20N4OS/c1-10-14-11(3-2-4-13(14)21)15(18-10)12-9-22-16(19-12)20-7-5-17-6-8-20/h9,17-18H,2-8H2,1H3
InChIKey	InChI	1.06	HRDOIKMHSZXEOA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	164946649

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.