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![Thermal ellipsoid plot (Barbour, 2001) of [C7H11N2][Br3] at the 70% probability level. Hydrogen atoms are drawn as spheres of arbitrary radius.](/imgs/rescaled137/2969780_e-65-o1276-fig1.png) | 4-(Dimethyl-amino)pyridinium tribromide: whole mol-ecule disorder of cation and anion. | Fap1: Thermal ellipsoid plot (Barbour, 2001) of [C7H11N2][Br3] at the 70% probability level. Hydrogen atoms are drawn as spheres of arbitrary radius.Bottom Line: In the title salt, C(7)H(11)N(2) (+)·Br(3) (-), the cation and the near-linear anion [Br-Br-Br = 179.41 (8)°] both show whole-mol-ecule disorder about crystallographic twofold rotation axes.The cation is weakly hydrogen-bonded to the anion by an N-H⋯Br... | Ng SW - Acta Crystallogr Sect E Struct Rep Online (2009) |
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 | Ammonium benzene-phospho-nate. | Fap1: The molecular structure, showing the atom-numbering scheme. Displacement ellipsoids were drawn at the 30% probability level.Bottom Line: In the crystal structure of the title salt, NH(4) (+).[(C(6)H(5))P(O)(2)(OH)](-) or NH(4) (+)·C(6)H(6)O(3)P(-), the N and O atoms inter-act via hydrogen bonds to generate a layer motif.The phenyl rings are stacked above and below this layer, sandwiching the... | Lin Z, Lei XQ, Bai SD, Ng SW - Acta Crystallogr Sect E Struct Rep Online (2008) |
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 | Quantitative sequence-function relationships in proteins based on gene ontology. | Figure 12: Possible relationships within the GO DAG between functions of two hypothetical homologous proteins, annotated by X and O respectively.Bottom Line: Our results show that, among homologous proteins, the proportion of divergent functions decreases dramatically above a threshold of sequence similarity at about 50% residue identity.For proteins with more than 50% residue identity, transfer of annotation between... | Sangar V, Blankenberg DJ, Altman N, Lesk AM - BMC Bioinformatics (2007) |
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 | 1,1'-(p-Phenyl-enedimethyl-ene)dipyridinium bis-(hexa-fluoridophosphate). | Fap1: Thermal ellipsoid plot (Barbour, 2001) of C18H18N22+ 2PF6- at the 70% probability level; hydrogen atoms are drawn as spheres of arbitrary radius.Bottom Line: In the cation, the pyridine and phenyl-ene rings are aligned at 62.9 (1)°; the pyridine ring lies on a special position of m site symmetry and the phenyl-ene ring on a special position of 2/m site symmetry.The angle at the methyl-ene C atom is 112.8 (1)°.The... | Abdul Rahim MS, Alias Y, Ng SW - Acta Crystallogr Sect E Struct Rep Online (2010) |
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 | Tetra-aqua-bis(4-formyl-benzoato-κO)cobalt(II) tetra-hydrate. | Fap1: Anisotropic displacement parameter plot of (I). Displacement ellipsoids are drawn at the 50% probability level and H atoms as spheres of arbitrary radius.Bottom Line: The Co(II) atom in the title compound, [Co(C(8)H(5)O(3))(2)(H(2)O)(4)]·4H(2)O, which exists in an all-trans octa-hedral coordination geometry, lies on a center of inversion.The coordinated and uncoordinated water mol-ecules engage in extensive hydrogen-bonding... | Deng ZP, Gao S, Huo LH, Ng SW - Acta Crystallogr Sect E Struct Rep Online (2008) |
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 | Differences in evolutionary pressure acting within highly conserved ortholog groups. | Figure 4: Graphical illustration of the unifying role of s-LGT from A to P: decreasing the value of the R2 for (cc(A, P),cc(A, G)) corresponds to increasing the angle A and X and increasing the value of the R2 for (cc(G, A), cc(G, P)) corresponds to decreasing the angle...Bottom Line: The first subset of ortholog groups, called here informational, consisted mostly of proteins associated with information processing (i.e. translation, transcription, DNA replication) and the second, the non-informational ortholog groups, mostly comprised of... | Przytycka TM, Jothi R, Aravind L, Lipman DJ - BMC Evol. Biol. (2008) |
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 | 1,4-Bis(pyrimidin-2-yl-sulfanyl)-butane. | Fap1: Thermal ellipsoid plot (Barbour, 2001) of C12H14N2S2 at the 50% probability level; hydrogen atoms are drawn as spheres of arbitrary radius. The molecule lies about a center-of-inversion.Bottom Line: The -SCH(2)CH(2)CH(2)CH(2)S- portion of the title compound, C(12)H(14)N(2)S(2), adopts an extended zigzag conformation.The angles at the tetra-hedral carbon atoms are marginally increased [113.63 (12)° and 111.38 (17)° for S-C-C and C-C-C respectively]... | Akbar M, Quereshi FA, Nasir W, Adnan A, Ng SW - Acta Crystallogr Sect E Struct Rep Online (2010) |
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 | Application of the PM6 method to modeling the solid state. | Fig3: 1,8-bis(hexamethyltriaminophosphazenyl)naphthaleneBottom Line: The applicability of the recently developed PM6 method for modeling various properties of a wide range of organic and inorganic crystalline solids has been investigated.Although the geometries of most systems examined were reproduced with good accuracy, severe... | Stewart JJ - J Mol Model (2008) |
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 | Arginine interactions with anatase TiO2 (100) surface and the perturbation of 49Ti NMR chemical shifts--a... | Fig3: Numbering scheme for arginine used in Table 1. The groove oxygen atoms are also shown, allowing easier identification of the hydrogen bondsBottom Line: Density functional theoretical calculations have been utilized to investigate the interaction of the amino acid arginine with the (100) surface of anatase and the reproduction of experimentally measured (49)Ti NMR chemical shifts of anatase.Significant binding... | Koch R, Lipton AS, Filipek S, Renugopalakrishnan V - J Mol Model (2010) |
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 | N-(1,3-Thia-zol-2-yl)benzamide. | Fap1: Anisotropic displacement ellisoid plot (Barbour, 2001) of C10H8N2OS; probability levels are set at 70% and H-atoms are drawn as spheres of arbitrary radius.Bottom Line: The title compound, C(10)H(8)N(2)OS, features a nonplanar mol-ecule [dihedral angle between the two aromatic rings = 43.6 (1)°].Two mol-ecules are linked by N-H⋯N hydrogen bonds about a centre of inversion, giving rise to a hydrogen-bonded dimer. | Zonouzi A, Mirzazadeh R, Rahmani H, Ng SW - Acta Crystallogr Sect E Struct Rep Online (2009) |
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 | 4-(5-Bromo-2-hydroxy-phen-yl)but-3-ene-2-one. | Fap1: Anisotropic displacement ellisoid plot (Barbour, 2001) of C10H9BrNO2; probability levels are set at 70% and H-atoms are drawn as spheres of arbitrary radius.Bottom Line: The molecule of the title compound, C(10)H(9)BrO(2), a doubly conjugated unsaturated ketone, is almost planar (r.m.s. deviation of the non-H atoms = 0.039 Å).In the crystal structure, two mol-ecules are linked across a centre of inversion to form a hydrogen-bonded... | Zonouzi A, Izakiana Z, Rahmani H, Ng SW - Acta Crystallogr Sect E Struct Rep Online (2009) |
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![NMR based structure of Vpr. The NMR-based 3D- structure of Vpr (1–96) is characterised by three α helices in close vicinity surrounded by flexible N and C termini [22]. Helices are presented in dark blue (17–33), green (38–50) and orange (54–77). Mutated amino acids Q3R, L23A, ΔQ44, W54G, I60A, L67A, R77Q and R90K are represented in CPK mode. Noticeably, the NMR studies were carried out on the Vpr sequence of the HIV-1 pNL43 strain with a Leucine at the position 60 instead of an Isoleucine for the HIV-1LAI strain used here. Nevertheless, a predictive study on I60 Vpr showed that the third α helix was not altered compared to L60 Vpr (data not shown).](/imgs/rescaled137/2562391_1742-4690-5-87-1.png) | Direct Vpr-Vpr interaction in cells monitored by two photon fluorescence correlation spectroscopy and... | Figure 1: NMR based structure of Vpr. The NMR-based 3D- structure of Vpr (1–96) is characterised by three α helices in close vicinity surrounded by flexible N and C termini [22]. Helices are presented in dark blue (17–33), green (38–50) and orange (54–77). Mutated...Bottom Line: Moreover, Vpr dimers and trimers were found in the cytoplasm and in the nucleus.Point mutations in the three alpha helices of Vpr drastically impaired Vpr oligomerization and localization at the nuclear envelope while point mutations outside the helical regions... | Fritz JV, Didier P, Clamme JP, Schaub E, Muriaux D, et al. - Retrovirology (2008) |
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 | Bis(2-methyl-4-nitro-anilinium) tetra-chloridomercurate(II). | Fap1: Atom labelling scheme of (I) with thermal ellipsoids drawn at the 50% probability level. The Cl atom marked with a prime (') is at symmetry position (1/2 + x, 1/2 - y, 1/2 - z).Bottom Line: The title compound, (C(7)H(9)N(2)O(2))(2)[HgCl(4)], self-assembles into cationic organic bilayers containing the 2-methyl-4-nitro-anilinium cations, sandwiched between anionic inorganic layers built up by the distorted tetra-hedral [HgCl(4)](2-) groups.The... | Dinesh J, Rademeyer M, Billing DG, Lemmerer A - Acta Crystallogr Sect E Struct Rep Online (2008) |
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 | Exposure estimates to disinfection by-products of chlorinated drinking water. |  Bottom Line: Biomarkers of the two most abundant groups of DBPs of chlorination, exhaled breath levels of trihalomethanes (THMs) and urinary levels of two haloacetic acids, were compared to exposure estimates calculated from in-home tap water concentrations and responses... | Weisel CP, Kim H, Haltmeier P, Klotz JB - Environ. Health Perspect. (1999) |
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 | 2-Chloro-quinoline-3-carbaldehyde. | Fap1: Thermal ellipsoid plot (Barbour, 2001) of C10H6ClNO at the 50% probability level; hydrogen atoms are drawn as spheres of arbitrary radius.Bottom Line: Not Available. | Khan FN, Subashini R, Kumar R, Hathwar VR, et al. - Acta Crystallogr Sect E Struct Rep Online (2009) |
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 | Ethyl 3-nitro-4-(n-propyl-amino)benzoate. | Fap2: A partial packing diagram of the title compound. Hydrogen bonds are shown as dashed lines.Bottom Line: In the mol-ecule of the title compound, C(12)H(16)N(2)O(4), an intra-molecular N-H⋯O hydrogen bond results in the formation of a six-membered ring having an envelope conformation.In the crystal structure, a bifurcated intra/intermolecular N-H⋯(O,O) hydrogen... | Zhang GH, Wu YZ, Li HY, Liu BN, Guo C - Acta Crystallogr Sect E Struct Rep Online (2009) |
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 | Bis(trimethyl-phenyl-ammonium) hexa-[bromido/chlorido(0.792/0.208)]stannate(IV). | Fap1: The molecular structure of (I) at the 50% probability level. Hydrogen atoms are drawn as spheres of arbitrary radius. The bromine atoms are disordered with respect to the chlorine atoms.Bottom Line: In the title mol-ecular salt, [C(6)H(5)(CH(3))(3)N](2)[SnBr(4.75)Cl(1.25)], the Sn(IV) atom (site symmetry ) adopts an octa-hedral coordination geometry.The Br and Cl atoms are disordered over three sites in 0.7415 (13):0.2585 (14), 0.8514 (14):0.1486 (14)... | Lo KM, Ng SW - Acta Crystallogr Sect E Struct Rep Online (2010) |
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![Thermal ellipsoid plot (Barbour, 2001) of [C11H12N2]2+ 2Cl-.H2O at the 50% probability level; hydrogen atoms are drawn as spheres of arbitrary radius.](/imgs/rescaled137/2979144_e-66-o1211-fig1.png) | 1,1'-Methyl-enedipyridinium dichloride monohydrate. | Fap1: Thermal ellipsoid plot (Barbour, 2001) of [C11H12N2]2+ 2Cl-.H2O at the 50% probability level; hydrogen atoms are drawn as spheres of arbitrary radius.Bottom Line: In the crystal structure of the title salt, C(11)H(12)N(2) (2+)·2Cl(-)·H(2)O, the dication adopts a butterfly shape [dihedral angle between rings = 69.0 (1)°] with the water mol-ecule lying in the V-shaped cavity.Each O-H bond of the water molecule lies... | Fu WZ, Wang WJ, Niu YY, Ng SW - Acta Crystallogr Sect E Struct Rep Online (2010) |
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 | Redetermination of 4-(dimethyl-amino)-pyridinium tribromide. | Fap1: The molecular structure of (I) at the 70% probability level; hydrogen atoms are drawn as spheres of arbitrary radius.Bottom Line: In the title salt, C(7)H(11)N(2) (+)·Br(3) (-), the essentially planar cation (r.m.s. deviation = 0.006 Å) forms an N-H⋯Br hydrogen bond to one of the Br atoms of the almost linear anion [Br-Br-Br = 179.31 (2)°].The crystal studied was found to be... | Ng SW - Acta Crystallogr Sect E Struct Rep Online (2010) |
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