86U

6,7-bis(fluoranyl)-3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one

Created:	2017-04-27
Last modified:	2018-03-07

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1 entries where 86U is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	6

2D diagram of 86U

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Chemical Component Summary
Name	6,7-bis(fluoranyl)-3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
Systematic Name (OpenEye OEToolkits)	6,7-bis(fluoranyl)-3-[3-[(2~{R})-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
Formula	C₁₆ H₁₇ F₂ N₃ O₂
Molecular Weight	321.322
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Fc1cc2N=CN(CCC[CH]3NCCCC3=O)C(=O)c2cc1F
SMILES	OpenEye OEToolkits	2.0.6	c1c2c(cc(c1F)F)N=CN(C2=O)CCCC3C(=O)CCCN3
Canonical SMILES	CACTVS	3.385	Fc1cc2N=CN(CCC[C@H]3NCCCC3=O)C(=O)c2cc1F
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1c2c(cc(c1F)F)N=CN(C2=O)CCC[C@@H]3C(=O)CCCN3
InChI	InChI	1.03	InChI=1S/C16H17F2N3O2/c17-11-7-10-14(8-12(11)18)20-9-21(16(10)23)6-2-3-13-15(22)4-1-5-19-13/h7-9,13,19H,1-6H2/t13-/m1/s1
InChIKey	InChI	1.03	AULNDINGOXSVFS-CYBMUJFWSA-N

Related Resource References

Resource Name	Reference
PubChem	132451789

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.