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Diethyl 2-tert-butyl-6,9-dibromo-4,11-dioxo-5,10-dihydro-cis-1H,3H,4H,11H-2-azo-3a,4a,10a,11a-tetra-aza-benz[f]indeno[2,1,7-ija]azulene-11b,11c-dicarboxyl-ate.

ABSTRACT: In the title compound, C(24)H(29)Br(2)N(5)O(6), a glycoluril derivative, the 1,4-dibromo-benzene ring is fused to the seven-membered ring of the glycoluril unit containing two N atoms. The two five-membered rings in the glycoluril unit are approximately planar and the dihedral angle between them is 69.8 (2)°. The six-membered ring containing three N atoms adopts a chair conformation. The crystal packing is stabilized by an inter-molecular non-classical C-H⋯O hydrogen bond and a weak C-H⋯π inter-action. Both of the ester groups are found to be disordered over two positions. The occupancies of the disordered positions were refined to 0.73(1):0.27(1) and 0.56(1):0.44(1).

SUBMITTER: Qin J

PROVIDER: S-EPMC2914997 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Diethyl 7,8-dibromo-4,11-dioxo-11b,11c-dihydro-5H,10H-2-oxa-3a,4a,10a,11a-tetra-azabenz[f]indeno[2,1,7,7a-ija]azulene-11b,11c-dicarboxyl-ate.

Project description:The title compound, C(20)H(20)Br(2)N(4)O(7), is an inter-mediate for mol-ecular clips. The seven- and six-membered rings have chair conformations, while the five-membered rings adopt envelope conformations. In the crystal structure, weak C-H?O and C-H?Br inter-actions link the mol-ecules into a three-dimensional network. The eth-oxy and ethyl groups are disordered over two orientations, with occupancy ratios of 0.735?(16):0.265?(16) and 0.51?(2):0.49?(2), respectively.

| S-EPMC2969905 | biostudies-other

Diethyl 2-tert-butyl-4,11-dioxo-2,3-di-hydro-cis-1H,5H,10H-2,3a,4a,10a,11a-penta-azabenzo[f]indeno[2,1,7-ija]azulene-11b,11c-dicarboxyl-ate.

Project description:In the title mol-ecule, C(24)H(31)N(5)O(6), the two ethyl fragments are each disordered over two conformations [occupancy ratios 0.58 (13)/0.42 (13) and 0.56 (12)/0.44 (12)]. The crystal packing exhibits inter-molecular non-classical C-H⋯O hydrogen bonds and π-π inter-actions between benzene rings [centroid-centroid distances = 3.836 (5) Å].

| S-EPMC2979957 | biostudies-literature

11H-Indeno-[1,2-b]quinoxalin-11-one.

Project description:In the title compound, C(15)H(8)N(2)O, the fused ring system is approximately planar, with a maximum deviation of 0.039?(1)?Å. In the crystal, weak inter-molecular C-H?O inter-actions help to establish the packing.

| S-EPMC2979415 | biostudies-literature

Staphylococcus aureus VRSA-11B is a constitutive vancomycin-resistant mutant of vancomycin-dependent VRSA-11A.

Project description:Vancomycin-resistant Staphylococcus aureus VRSA-10 was isolated in 2009, whereas VRSA-11A and VRSA-11B were isolated from the same patient in 2010. Growth curves and determination of the nature of the peptidoglycan precursors and of the VanX d,d-dipeptidase activity in the absence and in the presence of vancomycin indicated that vancomycin resistance was inducible in VRSA-10, that VRSA-11A was partially dependent on glycopeptide for growth, and that VRSA-11B was constitutively resistant. Both VRSA-11A and -11B harbored an insertion sequence, ISEf1, at the same locus in the vanX-vanY intergenic region of Tn1546 and an S(183)A mutation in the chromosomal d-alanyl:d-alanine ligase (Ddl). This substitution has been shown to be responsible for a drastic diminution of the affinity of the enzyme for d-Ala at subsite 1 in Escherichia coli DdlB. VRSA-11B exhibited an additional mutation, P(216)T, in the transcriptional regulator VanR, most probably associated with constitutive expression of vancomycin resistance. It is thus likely that VRSA-11B is a constitutive derivative of VRSA-11A selected during prolonged vancomycin therapy. Synthesis of peptidoglycan precursors ending in d-Ala-d-lactate was responsible for oxacillin susceptibility of VRSA-11A and VRSA-11B despite the presence of a wild-type mecA gene in both strains.

| S-EPMC3421854 | biostudies-literature

14a-Hy-droxy-12-methyl-10-(4-methyl-phen-yl)-8,9,9a,10,12,13,14,14a-octa-hydro-10a,14-methano-5H-indeno-[2',1':4,5]azepino[3,4-b]pyrrolizine-5,15(7H,11H)-dione.

Project description:In the title compound, C27H28N2O3, each of the pyrrolidine rings adopts a twisted conformation, as does the cyclo-pentane ring. The indane ring has an r.m.s deviation of 0.0693?Å. The dihedral angle between the mean plane of the pyrrolizine ring and indane system is 82.58?(1)°. The piperidine ring has the methyl substituent in an equatorial position and adopts a twisted chair conformation. The mol-ecular structure is stabilized by a weak intra-molecular O-H?N inter-action.

| S-EPMC3790438 | biostudies-literature

Elucidation of structural and antigenic properties of pneumococcal serotype 11A, 11B, 11C, and 11F polysaccharide capsules.

Project description:Despite the emerging impact of serogroup 11 serotypes in Streptococcus pneumoniae epidemiology, the structures of serogroup 11 capsule types have not been fully elucidated, particularly the locations of O-acetyl substitutions. Here, we report the complete structures of the serotype 11B, 11C, and 11F polysaccharides and a revision to the serotype 11A capsular polysaccharide using nuclear magnetic resonance (NMR). All structures shared a linear, tetrasaccharide backbone with a pendant phosphopolyalcohol. Three of four saccharides are conserved in all serotypes. The individual serotype capsules differed in the identity of one saccharide, the pendant phosphopolyalcohol, and the O-acetylation pattern. Though the assigned locations of O-acetate substitutions in this study differed from those of previous reports, our findings were corroborated with strong correlations to serology and genetics. We examined the binding of serotyping sera to serogroup 11 polysaccharides by using flow cytometry and an inhibition-type enzyme-linked immunosorbent assay (ELISA) and found that de-O-acetylation of capsular polysaccharides by mild hydrolysis decreases its immunoreactivity, supporting the crucial role of O-acetylation in the antigenicity of these polysaccharides. Due to strong correlations between polysaccharide structures and capsule biosynthesis genes, we were able to assign target substrates for the O-acetyltransferases encoded by wcwC, wcwR, wcwT, and wcjE. We identified antigenic determinants for serogroup 11 serotyping sera and highlight the idea that conventional serotyping methods are not capable of recognizing all putative variants of S. pneumoniae serogroup 11.

| S-EPMC3187391 | biostudies-literature

2-Ethyl-6-(2-pyrid-yl)-5,6,6a,11b-tetra-hydro-7H-indeno[2,1-c]quinoline.

Project description:The title compound, C(23)H(22)N(2), was obtained using the three-component imino Diels-Alder reaction via a one-pot condensation between anilines, ?-pyridine-carboxy-aldehyde and indene using BF(3)·OEt(2) as the catalyst. The mol-ecular structure reveals the cis-form as the unique diastereoisomer. The crystal structure comprises one-dimensional zigzag ribbons connected via N-H?N hydrogen bonds. C-H?? inter-actions also occur.

| S-EPMC2983536 | biostudies-literature

2-(4-Bromo-benzo-yl)-1-ferrocenyl-spiro-[11H-pyrrolidizine-3,11'-indeno-[1,2-b]quinoxaline].

Project description:In the title compound, [Fe(C5H5)(C33H25BrN3O)], the fused four-ring system, 11H-indeno-[1,2-b]quinoxaline is essentially planar, with a maximum deviation of 0.087?(3)?Å from the least-squares plane of the attached benzene ring. The pyrrolidine rings adopt envelope conformation and make a dihedral angle of 51.76?(19)° with each other. The cyclopentadiene rings of the ferrocenyl moiety have an eclipsed conformation. The Br atom deviates by 0.0190?(9)?Å from the attached benzene ring. The mol-ecular structure features an intra-molecular C-H?N inter-action, which generates an S(8) ring motif. The crystal packing features C-H?O inter-actions, which generate R 2 (2)(18) centrosymmetric dimers, as well as C-H?? inter-actions.

| S-EPMC3884418 | biostudies-literature

10-(4-Chloro-phen-yl)-14a-hy-droxy-12-methyl-8,9,9a,10,12,13,14,14a-octa-hydro-5H-10a,14-methano-indeno-[2',1':4,5]azepino[3,4-b]pyrrolizine-5,15(7H,11H)-dione.

Project description:The asymmetric unit of the title compound, C26H25ClN2O3, contains two independent mol-ecules (A and B). The conformation of the two mol-ecules differs essentially in the dihedral angle involving the two benzene rings. They are inclined to one another by 52.47?(10) in A and by 31.75?(11)° in B. In both mol-ecules, the six-membered piperidin-3-one rings have chair conformations. In mol-ecule A, all four five-membered rings have twist conformations. In mol-ecule B, only three of the four five-membered rings have twist conformations. The fourth, of the inden-1-one moiety, has an envelope conformation with the spiro C atom, bonded to the N atom of the pyrrolidine ring, as the flap. A weak intra-molecular O-H?N hydrogen bond occurs in each independent mol-ecule while a C-H?O inter-action is also observed in mol-ecule A. In the crystal, pairs of O-H?O hydrogen bonds link the mol-ecules, forming inversion dimers with graph-set motif R 2 (2)(12). These dimers are further inter-connected by C-H?O and C-H?? inter-actions, forming a three-dimensional network.

| S-EPMC3914117 | biostudies-other

Novel c-Jun N-Terminal Kinase (JNK) Inhibitors with an 11H-Indeno[1,2-b]quinoxalin-11-one Scaffold.

Project description:c-Jun N-terminal kinase (JNK) plays a central role in stress signaling pathways implicated in important pathological processes, including rheumatoid arthritis and ischemia-reperfusion injury. Therefore, inhibition of JNK is of interest for molecular targeted therapy to treat various diseases. We synthesized 13 derivatives of our reported JNK inhibitor 11H-indeno[1,2-b]quinoxalin-11-one oxime and evaluated their binding to the three JNK isoforms and their biological effects. Eight compounds exhibited submicromolar binding affinity for at least one JNK isoform. Most of these compounds also inhibited lipopolysaccharide (LPS)-induced nuclear factor-κB/activating protein 1 (NF-κB/AP-1) activation and interleukin-6 (IL-6) production in human monocytic THP1-Blue cells and human MonoMac-6 cells, respectively. Selected compounds (4f and 4m) also inhibited LPS-induced c-Jun phosphorylation in MonoMac-6 cells, directly confirming JNK inhibition. We conclude that indenoquinoxaline-based oximes can serve as specific small-molecule modulators for mechanistic studies of JNKs, as well as potential leads for the development of anti-inflammatory drugs.

| S-EPMC8464905 | biostudies-literature

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