GKI

1-[2-methyl-4-(3-methylbutyl)-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone

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

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3 entries where GKI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	10

2D diagram of GKI

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Chemical Component Summary
Name	1-[2-methyl-4-(3-methylbutyl)-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone
Systematic Name (OpenEye OEToolkits)	1-[2-methyl-4-(3-methylbutyl)-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone
Formula	C₁₉ H₂₈ N₄ O S
Molecular Weight	360.517
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNCC3
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)CCC(C)C)C(=O)C
Canonical SMILES	CACTVS	3.385	CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNCC3
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)CCC(C)C)C(=O)C
InChI	InChI	1.06	InChI=1S/C19H28N4OS/c1-12(2)5-6-15-17(14(4)24)13(3)21-18(15)16-11-25-19(22-16)23-9-7-20-8-10-23/h11-12,20-21H,5-10H2,1-4H3
InChIKey	InChI	1.06	FEVXGFVVUGZYTO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	164946647

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.