X68

N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(3-fluorophenyl)glycinamide

Created:	2022-10-31
Last modified:	2023-01-18

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1 entries where X68 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	1
Bond Count	40
Aromatic Bond Count	12

2D diagram of X68

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Chemical Component Summary
Name	N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(3-fluorophenyl)glycinamide
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-(4-bromophenyl)-2-[2-[(3-fluorophenyl)amino]ethanoylamino]-~{N}-oxidanyl-ethanamide
Formula	C₁₆ H₁₅ Br F N₃ O₃
Molecular Weight	396.211
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccc(cc1)C(NC(=O)CNc1cccc(F)c1)C(=O)NO
SMILES	CACTVS	3.385	ONC(=O)[CH](NC(=O)CNc1cccc(F)c1)c2ccc(Br)cc2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)F)NCC(=O)NC(c2ccc(cc2)Br)C(=O)NO
Canonical SMILES	CACTVS	3.385	ONC(=O)[C@H](NC(=O)CNc1cccc(F)c1)c2ccc(Br)cc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)F)NCC(=O)N[C@H](c2ccc(cc2)Br)C(=O)NO
InChI	InChI	1.06	InChI=1S/C16H15BrFN3O3/c17-11-6-4-10(5-7-11)15(16(23)21-24)20-14(22)9-19-13-3-1-2-12(18)8-13/h1-8,15,19,24H,9H2,(H,20,22)(H,21,23)/t15-/m1/s1
InChIKey	InChI	1.06	CJYHJSOVGCDGDR-OAHLLOKOSA-N

Related Resource References

Resource Name	Reference
PubChem	166451145

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.