G1U

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

Created:	2022-01-26
Last modified:	2022-09-28

Find Related PDB Entry
1 entries where G1U 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	50
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	10

2D diagram of G1U

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-[5-[2-[(4-azanylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone
Systematic Name (OpenEye OEToolkits)	1-[5-[2-[(4-azanylpiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1~{H}-pyrrol-3-yl]ethanone
Formula	C₁₈ H₂₆ N₄ O S
Molecular Weight	346.49
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCc1c([nH]c(C)c1C(C)=O)c2csc(CN3CCC(N)CC3)n2
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c([nH]c1c2csc(n2)CN3CCC(CC3)N)C)C(=O)C
Canonical SMILES	CACTVS	3.385	CCc1c([nH]c(C)c1C(C)=O)c2csc(CN3CCC(N)CC3)n2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c([nH]c1c2csc(n2)CN3CCC(CC3)N)C)C(=O)C
InChI	InChI	1.06	InChI=1S/C18H26N4OS/c1-4-14-17(12(3)23)11(2)20-18(14)15-10-24-16(21-15)9-22-7-5-13(19)6-8-22/h10,13,20H,4-9,19H2,1-3H3
InChIKey	InChI	1.06	XYCAHFXOGWMTBZ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	146075421

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.