The inbuilt 2-N-hydroxy-1-oxo-3-carboxylic acid of isoquinolone was designed as pyrophosphate mimic for hepatitis C NS5B polymerase. Various 2-hydroxy-1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid derivatives 11a-p were synthesized and evaluated as HCV NS5B polymerase inhibitors. Compound 11c exhibited moderate inhibitory potency based on the inorganic pyrophosphate generation (IC50 = 9.5 mu M) and based on NTP incorporation by NS5B enzyme (IC50 = 5.9 mu M). Compound 11c demonstrated antiviral activity (EC50 = 15.7 mu M) and good selectivity in HCV genotype 1b replicon Ava. 5 cells. Compound 11c reduced the interaction of NTP to NS5B polymerase. Docking model showed that 11c situated in similar orientation to the bound uridine triphosphate in the active site of NS5B polymerase. As a result, 2-hydroxy-1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid was disclosed as a novel inbuilt beta-N-hydroxy-gamma-keto-acid pharmacophore for HCV NS5B polymerase inhibitors.

Synthesis of two nove l bismuth(llI ) co mpl exes with dithiocarbamate. {Bi (NO, )lS2CN(C4H0h l(C H,OH)", (1) and {Bi(NCS)[S2CN(C2R ;)zl", (2) and determinati on of their crys tal structures by X-ray single crystal diffraction are reported here. Crystal 1 belongs to triclinic with space group Pi, 0=0.9563(3) nm, b=I.0333(4) nm, c=3.0599( 11 ) nm, a=90.000(6)0. jJ=90.000(7)0; y=90.77 I (7)0; 2=4, V=3.0235( 19) nm-, Oc= 1.564 g/m, Jl=6.1 33 mm-, F(OOO)= 14 16, RI=0.0593 , and IVR2 =0.0864. Crystal 2 belongs to monoc linic with space group P2( I )//1 , a= 1.6 142(3) nm, b=0.657 13( 14) nm, c= 1. 8683(4) nm. jJ= 1 I 1.098(4)"; 2=4, V=1.8490(7) nm-\ Oc=2.025 g/m3, p= 10.094 mm, F(OOO)= 1080, R I=0.0383 , and wR2 =0.0571. In complex 1, the bi smuth atoms exhibit seven-coordinati on in di storted pentagonal bipyramidal geometry by bridging nitrate o atoms resulting in one-dimensional infinite chain structure. In complex 2, each bismuth atom adopts a di storted pentagonal bipyramidal geometry and the bridging thi ocyanate groups link the Bi atoms to form one-dimensional chain polymer. IPC Code: Int. Cl 8 C07F9/94; C07D477/20

Reaction of triorganotin chloride with 2-furanyl, 2-fu ranvingl, 2-(5-terbutyl)furanyl, 2thi ophenyl, 2-pyridinyl, 3pyridinyl, 4-pyridinyl, 3-indolyl, 3indolmethyl and 3indolpropyl carboxy lates in I: I stoichiometry yields tri organotion esters of heteroaromatic carboxy lic acid R3Sn02CR'(R=" Bu, PhCH2) . All compounds are characteri zed by elemental analysis , IR, H NMR and MS. The crystal struc tu re of tri butyltin ester of 3indolmethyl carboxy lic ac id and tri benzy ltin ester of 4pyridinyl carboxy lic acid arc de termined by single crystal X-ray diffracti on. In the crys tals of tri butyltin ester of 3indolmethyl carboxy li c acid, the tin atoms are rendered fi ve-coordinate in a tri gonal bipyramidal struct ure by bridging carboxy l group. The resu lting structure is a linear polymer containing two different Sn-0 bond lengths of 2.1 94(3) and 2.522(3) A. In the crystals of tri benzy ltin ester of 4-pyridinyl carboxylic acid, the tin atoms are rendered fi ve-coordinate in a tri gonal bipyramidal structure by coordinating with 4-pyridinyl carbox late group. The resulting structure is a linear polymer containing Sn-0 bond lengths of 2. 142(2) A and Sn-N bond lengthes of 2.563( 4) A.

Taurine has been shown to protect against lung injury induced by various oxidants including ozone, nitrogen dioxide, amiodarone, and paraquat and to protect against bleomycin-induced lung injury in combination with niacin. In this study, Spraque-Dawley rats were treated with 5% taurine in the drinking water for 10 days prior to bleomycin instillation. Fibrosis in the rats pretreated with taurine (BT) was absent, along with fewer inflammatory infiltrates compared to the untreated rats (BW). A significant decrease in the number of PMNs and a decrease in hydroxyproline levels were found in the bronchoalveolar lavage fluid in the BT group compared to the BW group. By immunohistochemical staining, inducible nitric oxide synthase was evident in the lungs of bleomycin-treated rats, and minimal when rats were treated with taurine. Tumor necrosis factor-alpha (TNF-alpha) as measured by immunohistochemical staining, was present in lungs of both taurine-treated and untreated rats, but was more abundant in the BW group compared to the BT group. In addition, decreased ICAM presentation was detected by EM immunogold staining in the BT group compared to the BW group. These data demonstrate that rats pretreated with 5% taurine in their drinking water prior to bleomycin instillation are protected from fibrosis, inflammatory infiltrates, as well as nitric oxide and TNF-alpha production, which are hallmarks of bleomycin lung injury. (C) 2009 Published by Elsevier B.V.

The title complex mol-ecule, [Sb(C(6)H(5))(3)(C(7)H(5)ClNO(2))(2)], possesses crystallographically imposed C(2) symmetry. The Sb atom exhibits a trigonal-bipyramidal geometry with the axial positions occupied by the O atoms of two carboxyl-ate groups and the equatorial positions by the C atoms of the phenyl groups. Intra-molecular N-H⋯O and C-H⋯O hydrogen bonds occur.

In the title compound, [Sb(C(6)H(5))(3)(C(7)H(5)ClNO(2))(2)], the Sb center has a distorted trigonal-bipyramidal geometry, with the O atoms of two carboxyl-ate groups in axial positions and the C atoms of the phenyl groups in equatorial positions. Intra-molecular C-H⋯O inter-actions occur. The mol-ecules are connected by inter-molecular N-H⋯O, N-H⋯N and C-H⋯O hydrogen-bonding inter-actions and C-H⋯π stacking inter-actions, forming a three-dimensional supra-molecular framework.

The title complex molecule, [Sb(C(6)H(5))(3)(C(7)H(5)ClNO(2))(2)], possesses crystallographically imposed C(2) symmetry. The Sb atom exhibits a trigonal-bipyramidal geometry with the axial positions occupied by the O atoms of two carboxylate groups and the equatorial positions by the C atoms of the phenyl groups. Intramolecular N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds occur.

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

Diorganotin(Ⅳ) compound [Ph2Sn(C9H7N3O3)(H2O)]2 was synthesized from the reaction of Ph2SnO with Schiff base ligand pyruvic acid isonicotinyl hydrazone. The compound was characterized by elemental analysis, IR, and 1H NMR, and the crystal structure was determined by X-ray single crystal diffraction. The crystal belongs to the orthorhombic system with space group P212121c, with a=1.142 0(3) nm, b=1.171 3(8) nm, c=3.520(2) nm, V=4.709(5) nm3, Z=4, μ=1.125 mm-1, Dc=1.501 Mg/m3, F(000)=2 144, R=0.074 5, wR=0.170 4, GOF=1.015. In this molecule, the Sn atom exists in a distorted pentagonal bipyramidal coordination environment in which one water molecule, one tridentate pyruvic acid isonicotinyl hydrazone ligand, and two trans p-cyanobenzyl groups coordinate to each Sn center, and the angle of the axial C10—Sn1—C18 is 166.1(2)°. The antitumor activity tests for the human tumor cell lines MCF-7 and WiDr show that this complex exhibits a good bioactivity.

以丙酮酸异烟酰腙作为配体与二苯基氧化锡反应,制得新配合物[Ph2Sn(C9H7N3O3)(H2O)]2. 通过元素分析、红外光谱和核磁共振氢谱测试技术对其结构进行了表征,用X射线单晶衍射测定了化合物的晶体结构. 该化合物晶体属正交晶系,空间群为 P212121,晶胞参数a=1.142 0(3) nm,b=1.171 3(8) nm,c=3.520(2) nm,V=4.709(5) nm3,Z=4,μ=1.125 mm-1,Dc=1.501 Mg/m3,F(000)=2 144,R=0.074 5,wR=0.170 4,GOF=1.015. 测试结果表明,在配合物中锡原子处于七配位的五角双锥配位环境, 配位原子分别来自1个三齿配体丙酮酸异烟酰腙负二价离子的2个O原子和1个N原子,1个水分子中的O原子,邻位配体中的1个O原子,以及来自于2个苯基的2个C原子,其中2个C原子占据了五角双锥的轴向位置. 生物活性测试结果表明,化合物对MCF-7和WiDr均表现出较好的抑制作用.

[Zn(O_2CC_6H_4NH_2-p)_2(1,10-phen)]·5H_2O was synthesized and characterized by elemental analysis and IR.The crystal structure was determined by X-ray single crystal diffraction.The crystal is of monoclinic form with a space group of C2/c.The unit cell parameters are: a=4.353 9(1) nm,b=1.179 3(2) nm,c=3.079 1(1) nm,β=134.952(1)°,V=11.189(2) nm~3,Z=16,F(000)=5 056,D_c=1.444 g/cm~3,μ=0.936 mm~(-1),S=1.000,R_1=0.067 2,and wR_2=0.177 6.Through the complexation of the two N atoms of 1,10-phenanthroline with the two O atoms of 4-aminobenzoic acid,a complex of octahedral structure with six irregular coordinations of Zn atom was formed.

Ten di-t-butyltin piperazine carbodithicato complexes (Bu2Sn)-Bu-t(Cl)S2CN(CH2CH2)(2)NR (R = Et 1, Bz 2, H 3, Me 4, Ph 5,4-ClPh 6,2-ClPh 7,3-ClPh 8, Pr-n 9, Bu-t 10) have been synthesized and characterized by elemental analysis, UV, IR and NMR spectroscopies. The structures of (Bu2Sn)-Bu-t(Cl)S2CN(CH2CH2)(2)NEt (1) and (Bu2Sn)-Bu-t(Cl)S2CN(CH2CH2)(2)NBz (2) have been determined by X-ray diffraction. The crystals of complexes 1 and 2 belong to monoclinic and triclinic system with space group P2(1)/c and P (1) over bar, respectively, with cell dimensions: 1, a = 13.066(2) angstrom, b = 12.560(2) angstrom, c = 13.066(2) angstrom, beta = 97.043(10)degrees, Z = 4, V = 2128.0(6) angstrom(3), F(000) 936, R-1 = 0.0375, wR(2) = 0.1011 and 2, a = 8.2658(16) angstrom, b = 10.927(2) angstrom, c = 14.182(3) angstrom, alpha = 97.29(3)degrees, beta = 91.05(2)degrees, gamma = 98.54(3)degrees, Z = 2, V = 1255.6(4) angstrom(3), F(000) = 532, R-1 = 0.0543, wR(2) = 0.1617. In the crystals of the two complexes, the tin atoms are all rendered five-coordination in a trigonal bipyramidal configuration by coordinating with both S atoms of dithiocarbamate groups.

Synthesis of two novel bismuth(III) complexes with dithiocarbamate. {Bi(NO3)[S2CN(C4H9)(2)](CH3OH)(infinity) (1) and {Bi(NCS)[S2CN(C2H5)(2)](infinity) (2) and determination of their crystal structures by X-ray sin.-le crystal diffraction are reported here. Crystal 1 belongs to triclinic with space group P-1(-), a=0.9563(3) nm, b=1.0333(4) nm. c=3.0599(11) nm, alpha=90.000(6)degrees, beta=90.000(7)degrees, gamma=90.771(7)degrees, Z=4, V=3.0235(19) nm(-3) , Dc=1.564 g/m(3), mu=6.133 mm(-1), F(000)= 1416, R-1=0.0591 and wR(2) =0.0864. Crystal 2 belongs to monoclinic with space group P2(1)/n, a=1.6142(3) nm. b=0.65713(14) nm, c=1.8683(4) nm, beta=111.098(4)degrees, Z=4, V=1.8490(7) nm(-3), Dc=2.025 g/m(3), mu=10.094 mm(-1), F(000)= 1080, R-1=0.0383, and wR(2) =0.0571. In complex 1, the bismuth atoms exhibit seven-coordination in distorted pentagonal bipyramidal geometry by briding nitrate 0 atoms resulting in one-dimensional infinite chain structure. In complex 2, each bismuth atom adopts a distorted pentagonal bipyramidal geometry and the briding,g thiocyanate groups link the Bi atoms to form one-dimensional chain polymer.

The organotin compound dibutyltin(Ⅳ) bis(2-thiophenylcarboxylat) was synthesized by the reaction of(n-Bu)_2SnO with 2-thiophenylcarboxylic acid in 1∶2 molar ratio.The compound has been characterized by elemental analysis,IR,(()~1HNMR) and(()~(119)SnNMR) and the crystal structure was determined by X-ray single crystal diffraction.This compound is weakly-bridged dimer through weak interaction Sn…O between molecules.The tin atoms are six-coordinate skew-trapezoidal bipyramidal geometry.The crystal belongs to monoclinic with space group P2_1/c,a=1.8709(3)nm,b=2.2337(4)nm,c=1.0517(16)nm,β=93.917(2)°,Z=8,F(000)=1968,V=4.3826(12)nm~3,μ=1.374mm~(-1),S=1.051,R_1=0.0447,wR_2=0.1112.

A series of new diorganotin and triorganotin(IV) heterocyclicdicarboxylates [((Bu3Sn)-Bu-n)(2)(2,5-pdc)](infinity) (1), {[(2-FC6H4CH2)(3)Sn]2(2,5-pdc)}(proportional to). (2), {[(2-ClC6H4CH2)(3)Sn](2)(2,5-pdc)}(infinity). (3), {[(4-CNC6H4CH2)(3)Sn](2)(2,5-pdc)}(infinity) (4), {[(4-ClC6H4CH2)(3)Sn](2)(2,5-pdc)}(infinity) (5), [(Ph)(2)Sn(2,6-pdc)(H2O)](infinity) (6), {[Bu3Sn(2,6-pdc)(SnBu3)-Bu-n](2)(H2O)(2)}center dot C2H3N (7) and {[Ph3Sn(2,3-pdz)SnPh3](2)(H2O)}center dot (8) have been obtained by reactions of diorganotin(IV) and triorganotin (IV) oxide with 2,6 or 2,5-H(2)pdc (pdc=pyridinedicarboxylate) or 2,3-H(2)pdz (pdz=pyrazinedicarboxylate). Complexes 1-8 were characterized by elemental, IR and NMR spectra analyses. The crystal and molecular structures of compounds 1, 6, 7 and 8 have been determined by X-ray single crystal diffraction. Compound 1 has 2D network structures. Compound 6 has 1D polymeric chain and 3D framework supramolecular structures due to the coordinated water molecules. Compound 7 has a monomeric structure, but the supramolecular structures are network. Crown Copyright (C) 2006 Published by Elsevier B.V. All rights reserved.

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

The germanium atom in the title compound is in a distorted tetrahedral geometry defined by an oxygen donor, derived from an effectively monodentate carboxylate ligand, and three ipso-carbon atoms from the phenyl substituents. Copyright © 2005 John Wiley & Sons, Ltd.