G6U

~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine

Created:	2020-08-03
Last modified:	2021-06-09

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1 entries where G6U is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	6

2D diagram of G6U

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Chemical Component Summary
Name	~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine
Systematic Name (OpenEye OEToolkits)	~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine
Formula	C₁₆ H₁₉ F₆ N O S
Molecular Weight	387.384
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)CCNCC=C[S](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CCNCC=CS(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Canonical SMILES	CACTVS	3.385	CC(C)CCNC/C=C/[S@](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)CCNC/C=C/S(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C16H19F6NOS/c1-11(2)4-6-23-5-3-7-25(24)14-9-12(15(17,18)19)8-13(10-14)16(20,21)22/h3,7-11,23H,4-6H2,1-2H3/b7-3+/t25-/m0/s1
InChIKey	InChI	1.03	YYXWITVRPMLRKC-UDFXQGOISA-N

Related Resource References

Resource Name	Reference
PubChem	155921293

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.