Search results for "Bioinformatics"
showing 10 items of 1632 documents
1-(2,3,5,6-Tetramethylbenzyloxy)-1H-benzotriazole
2009
In the title compound, C17H19N3O, the benzotriazole ring is essentially planar, with a maximum deviation of 0.0069 (15) Å. The mean plane of the benzotriazole ring forms a dihedral angle of 13.16 (4)° with the mean plane of the benzene ring. The crystal packing is stabilized by π–π stacking interactions, with a centroid–centroid distance of 3.8077 (12) Å, together with weak C—H...π interactions. Molecules are stacked along the a axis.
3-(4-Fluorophenyl)-6-methoxy-2-(4-pyridyl)quinoxaline
2009
In the title compound, C20H14FN3O, the quinoxaline system makes dihedral angles of 32.38 (7) and 48.04 (7)° with the 4-fluorophenyl and pyridine rings, respectively. The 4-fluorophenyl ring makes a dihedral angle of 57.77 (9)° with the pyridine ring. In the crystal, the molecules form dimeric C—H...N hydrogen-bonded R22(20) ring motifs lying about crystallographic inversion centers. The dimeric units stack via π–π interactions between methoxyphenyl rings and pyridine–fluorophenyl rings with centroid–centroid distances of 3.720 (1) and 3.823 (1) Å, …
N′-(2-Fluorobenzoyl)benzohydrazide
2008
In the crystal structure of the title compound, C(14)H(11)FN(2)O(2), the molecule is centrosymmetric. The F atom is disordered over four positions, on the two ortho positions of each ring, with occupancies of 0.287:0.213 (5). In the crystal structure, mol-ecules are linked by inter-molecular N-H⋯O and C-H⋯O hydrogen bonds.
N-(5-Amino-1H-1,2,4-triazol-3-yl)pyridine-2-carboxamide
2013
The title compound, C8H8N6O, was obtained by the reaction of 3,5-diamino-1,2,4-triazole with ethyl 2-picolinate in a glass oven. The dihedral angles formed between the plane of the amide group and the pyridine and triazole rings are 11.8 (3) and 5.8 (3)°, respectively. In the crystal, an extensive system of classical N—H...N and N—H...O hydrogen bonds generate an infinite three-dimensional network.
(5R)-5-[(1R)-2,2-Dichloro-1-methylcyclopropyl]-2-methylcyclohex-2-en-1-one
2011
The title compound, C(11)H(14)Cl(2)O, was synthesized by the reaction of a dichloro-methane solution of (R)-carvone and potassium tert-butano-late in the presence of a catalytic amount of benzyl-triethyl-ammonium chloride in chloro-form. The cyclo-hexene ring adopts a half-boat conformation. The cyclo-propyl ring is unsymmetrical, the shortest C-C bond being distal to the alkyl-substituted C atom. The crystal packing is stabilized only by van der Waals inter-actions.
4,4-Bis(4-methylphenylsulfanyl)-1,1-diphenyl-2-azabuta-1,3-diene
2007
In the title compound, C29H25NS2, both the Cl atoms of the azadiene precursor 4,4-dichloro-1,1-diphenyl-2-azabuta-1,3-diene are replaced by two vicinal S-p-tolyl substituents attached to the terminal C atom of a π-conjugated 2-azabutadiene array. The azadiene chain is planar to within 0.01 Å. One of the phenyl rings seems to be slightly π-conjugated with the azadiene core [dihedral angle 5.1 (2)°].
(S)-4-(2-Chloropropan-2-yl)-1-(2,2,2-trichloroethyl)cyclohexene
2011
The title compound, C(11)H(16)Cl(4), was synthesized by the reaction of (1S)-β-pinene with triethyl-amine in the presence of ZnCl(2). The cyclo-hexene ring assumes a half-boat conformation. The crystal packing is governed only by van der Waals inter-actions. The structure, which has been refined in P2(1), presents a striking P2(1)/m pseudosymmetry.
3-(2-Fluorophenyl)-6-(phenoxymethyl)-1,2,4-triazolo[3,4-b][1,3,4]thiadiazole
2008
The crystal structure of the title compound, C16H11FN4OS, was synthesized in the course of our studies on 1,2,4-triazolo[3,4-b][1,3,4]thiadiazoles as inhibitors of p38 mitogen-activated protein kinase (MAPK). The three-dimensional data obtained were used to generate a three-dimensional pharmacophore model for in silico database screening. The dihedral angles between the central heterocylic system and the fluorophenyl and phenyl rings are 20.21 (3) and 5.43 (1)°, respectively; the dihedral angle between the two benzene rings is 15.80 (4)°.
N-{2-Methyl-5-[(5-oxo-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-2-yl)amino]phenyl}benzamide
2010
In the title compound, C29H24N2O2, the two aromatic rings of the tricyclic unit are oriented at a dihedral angle of 32.27 (8)°. In the crystal N—H...O hydrogen bonds link the molecules into chains along the a axis. Further N—H...·O interactions link the chains.
N-{4-[(3-Methyl-phen-yl)sulfamo-yl]phen-yl}benzamide.
2011
In the title compound, C20H18N2O3S, the dihedral angle between the central benzene ring and the amide group is 24.1 (3)° and that between this ring and the aromatic ring of the tolyl group is 68.2 (16)°. In the crystal, adjacent molecules are linked by N—H...O hydrogen bonds into a linear chain running along [100]. Weak C—H...O contacts also occur. Extensive weak π–π interactions exist from both face-to-face and face-to-edge interactions occur between the aromatic rings [centroid–centroid distances = 3.612 (2) and 4.843 (2) Å].