9Y2

4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide

Created:	2017-07-28
Last modified:	2018-01-17

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2 entries where 9Y2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	11

2D diagram of 9Y2

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Chemical Component Summary
Name	4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide
Systematic Name (OpenEye OEToolkits)	4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide
Formula	C₁₆ H₁₇ F₂ N₃ O₂ S
Molecular Weight	353.387
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc2sccn2
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)CC(=O)Nc1c(cc(cc1F)C(=O)Nc2nccs2)F
Canonical SMILES	CACTVS	3.385	CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc2sccn2
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)CC(=O)Nc1c(cc(cc1F)C(=O)Nc2nccs2)F
InChI	InChI	1.03	InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)
InChIKey	InChI	1.03	KEUJAGGJGBWRFC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1671936
PubChem	16122818
ChEMBL	CHEMBL1671936

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.