Search results for "informatics"

Detoxication Strategy of Epoxide Hydrolase—The Basis for a Novel Threshold for Definable Genotoxic Carcinogens

2004

From our recent work on the three-dimensional structure of epoxide hydrolases we theoretically deduced the likelihood of a two-step catalytic mechanism that we and others have subsequently experimentally confirmed. Analysis of the rate of the two steps by us and by others show that the first step—responsible for removal of the reactive epoxide from the system—works extraordinarily fast (typically three orders of magnitude faster than the second step), sucking up the epoxide like a sponge. Regeneration of the free enzyme (the second step of the catalytic mechanism) is slow. This becomes a toxicological problem only at doses of the epoxide that titrate the enzyme out. Our genotoxicity work s…

(Z)-Ethyl 2-oxo-3-(1,2-dihydroquinolin-2-ylidene)propanoate

2010

Both independent molecules in the asymmetric unit of the tautomeric title compound, C14H13NO3, a synthetic product obtained from 2-lithiomethylquinoline and diethyl oxalate, crystallize in the enaminone form with a Z configuration around the double bond. Intramolecular N—H...O hydrogen bonds occur, generating an S(6) graph-set motif. In the crystal, weak intermolecular C—H...O and π–π stacking interactions [centroid–centroid distances = 3.7020 (14)–3.7429 (13)Å] define a three-dimensional supramolecular network.

(1S,2R,4S)-1-[(Benzyl­amino)­meth­yl]-4-(prop-1-en-2-yl)cyclo­hexane-1,2-diol

2010

The title compound, C17H25NO2, was synthesized by epoxidation of the double bond of (S)-perillyl alcohol [(S)-4-isopropenyl-1-cyclohexenylmethanol], followed by the oxirane ring-opening by benzylamine using [Ca(CF3CO2)2] as catalyst under solvent-free condition at 313 K. The molecular conformation is stabilized by an intramolecular O—H...N hydrogen bond. In the crystal, molecules are linked by intermolecular N—H...O hydrogen bonds, forming chains parallel to the a axis, which are further connected by O—H...O hydrogen bonds into sheets parallel to (010). The absolute configuration of the molecule is known from the synthetic procedure.

Tribenzylammonium chloride

2014

Single crystals of the title salt, C21H21NH+·Cl−, were isolated as a side product from the reaction involving [(C6H5CH2)3NH]2[HPO4] and Sn(CH3)3Cl in ethanol. Both the cation and the anion are situated on a threefold rotation axis. The central N atom in the cation has a slightly distorted tetrahedral environment, with angles ranging from 107.7 to 111.16 (10)°. In the crystal, the tribenzylammonium cations and chloride anions are linked through N—H...Cl and C—H...Cl hydrogen bonds, leading to the formation of infinite chains along [001]. The crystal studied was a merohedral twin.

Special issue on “Oxidative stress and redox signaling in the gastrointestinal tract and related organs”

2013

2-(Mesitylmethylsulfanyl)pyridineN-oxide–18-crown-6 (2/1)

2008

In the title compound, 2C(15)H(17)NOS·C(12)H(24)O(6), the asymmetric unit consists of one N-oxide derivative and one-half of the 18-crown-6 ether, which lies on an inversion centre. In the crown ether, the O-C-C-O torsion angles indicate a gauche conformation of the ethyl-eneoxy units, while the C-O-C-C torsion angles indicate planarity of these segments. In the N-oxide unit, the dihedral angle between the pyridine and benzene rings is 85.88 (12)°. The crystal packing is stabilized by weak C-H⋯O hydrogen bonds and C-H⋯π inter-actions.

(S,S,S,S)-Nebivolol hydro-chloride hemihydrate.

2012

The asymmetric unit of the title hydrated salt, C22H26F2NO4+·Cl−·0.5H2O, consists of an (S,S,S,S)-nebivolol {nebivol = bis[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]ammonium} cation, a chloride anion and a half-occupancy water molecule. The dihedral angle between the mean planes of the benzene rings is 50.34 (12)°. The pyran rings adopt half-chair conformations. The crystal packing features O—H...O hydrogen bonds and weak N—H...Cl, O—H...Cl, and O—H...Cl interactions, producing layers along (010).

5-Amino-1-phenyl-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid

2009

In the title compound, C11H8F3N3O2, there are two molecules in the asymmetric unit wherein the phenyl rings make dihedral angles of 65.3 (2) and 85.6 (2)° with the pyrazole rings. In the crystal, pairs of molecules are held together by O—H...O hydrogen bonds between the carboxyl groups, forming a centrosymmetric dimer with an R22(8) motif. Intramolecular N—H...O interactions are also present.

N-[(1S,2S)-2-Amino-1,2-diphenyl­eth­yl]-4-methyl­benzene­sulfonamide [(S,S)-TsDPEN]

2010

The crystal structure of the title compound, C21H22N2O2S, shows a network of N—H...N and N—H...O hydrogen bonds. The tolyl and 1-phenyl rings are almost mutually coplanar [7.89 (9)°], while the 2-phenyl ring makes a dihedral angle of 50.8 (1) ° with the 1-phenyl ring. An intramolecular N—H...N hydrogen bond stabilizes the molecular conformation.

4-[4-(4-Fluoro-phen-yl)-2-methyl-5-oxo-2,5-dihydro-isoxazol-3-yl]-1-methyl-pyridinium iodide-4-[3-(4-fluoro-phen-yl)-2-methyl-5-oxo-2,5-dihydro-isoxa…

2007

The crystal structure of the title compound, C(16)H(16)FN(2)O(2) (+)·I(-), was determined as part of a study of the biological activity of isoxazolone derivatives as p38 mitogen-activated protein kinase (MAPK) inhibitors. The X-ray crystal structure of 4-[4-(4-fluoro-phenyl)-2-methyl-5-oxo-2,5-dihydro-isoxazol-3-yl]-1-methyl-pyridinium iodide showed the presence of the regioisomer 4-[3-(4-fluoro-phenyl)-2-methyl-5-oxo-2,5-dihydro-isoxazol-4-yl]-1-methyl-pyridinium iodide. The synthesis of the former compound was achieved by reacting 4-(4-fluoro-phenyl)-3-(4-pyridyl)isoxazol-5(2H)-one after treatment with Et(3)N in dimethyl-formamide, with iodo-methane. The unexpected formation of the regioi…