GGQ

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

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

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1 entries where GGQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	10

2D diagram of GGQ

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Chemical Component Summary
Name	1-[2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-4-[3,3,3-tris(fluoranyl)propyl]-1~{H}-pyrrol-3-yl]ethanone
Systematic Name (OpenEye OEToolkits)	1-[2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-4-[3,3,3-tris(fluoranyl)propyl]-1~{H}-pyrrol-3-yl]ethanone
Formula	C₁₇ H₂₁ F₃ N₄ O S
Molecular Weight	386.435
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(=O)c1c(C)[nH]c(c1CCC(F)(F)F)c2csc(n2)N3CCNCC3
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)CCC(F)(F)F)C(=O)C
Canonical SMILES	CACTVS	3.385	CC(=O)c1c(C)[nH]c(c1CCC(F)(F)F)c2csc(n2)N3CCNCC3
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(c(c([nH]1)c2csc(n2)N3CCNCC3)CCC(F)(F)F)C(=O)C
InChI	InChI	1.06	InChI=1S/C17H21F3N4OS/c1-10-14(11(2)25)12(3-4-17(18,19)20)15(22-10)13-9-26-16(23-13)24-7-5-21-6-8-24/h9,21-22H,3-8H2,1-2H3
InChIKey	InChI	1.06	MWUAUINBVTULOI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	164946645

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.