Structure Database, Crystal Cambridge

Cambridge Structural Database (CSD). Cambridge Crystallographic Data Centre, University Chemical Laboratory, Cambridge, UK. Electronic database of crystal structures of organic and metallorganic compounds. www.ccdc.cam.ac.uk. 

Cambridge Crystal Structure Database, Cambridge, Release 2000. 

In order to establish a set of realistic aqueous solution conformations for the peptide Ala-Pro-Tyr, cartesian coordinates from the Brookhaven Protein Data Bank (PDB), the SCAN3D database [35], (a representative set of non-homologous high-resolution protein crystal structures selected from the PDB), and from the Cambridge Crystal Structure Database (CSD) were used. 

Phe-X-Phe (with and without ort/jo-substitution of the phenyl rings) demonstrates that even small structural variations of X e.g. in going from X = — O— to X = — NH—) drastically change the conformation maps [140]. The results of semiempirical calculations [140] are identical with the experimental data for corresponding structures as contained in the Cambridge database of crystal structures [141]. 

The program MIMUMBA starts from an arbitrary 3D structure and generates other conformations by changing individual torsion angles to values which correspond to different conformational preferences [968] the distribution profiles of allowed and preferred torsion angles are retrieved from corresponding partial structures in the Cambridge database of crystal structures [141]. 

Other software that has been recently integrated into SOCRATES includes FLATLAND, a package designed to incorporate chemical structures and schemes into word processing systems, and 3D-SEARCH, which extends our searching capability into databases with 3-D structure coordinates (e.g., the Cambridge Crystal Structure... 

The Mn-centroid (benzene or toluene) of 79 manganese complexes in the Cambridge Crystal Structure Database (Version 5.28, August 2006) range from 1.546 to 1.765 A. 

Because of the precision available, crystallographic studies offer much important information for validation of modeling systems. In particular, Jeffrey has contributed extensively to the data available on carbohydrates, and the Cambridge Structural Database (of crystal structures) is a very useful tool. Some pitfalls in comparing calculations and diffraction studies include the following. 

Search of the Cambridge Crystal Structure Database using ConQuest 1.15 (release December... 

The two major databases containing information obtained from X-ray structure analysis of small molecules are the Cambridge Structural Database (CSD) [25] and the Inorganic Crystal Structure Database (ICSD) [26] both are available as in-house versions. CSD provides access to organic and organometallic structures (mainly X-ray structures, with some structures from neutron diffraction), data which are mostly unpublished. The ICSD contains inorganic structures. 

The Cambridge Structural Database (CSD) contains crystal structure information... 

The Cambridge Structural Database (C5D) and the Inorganic Crystal Structure Database (ICSD) contain information obtained from X-ray structure analysis. 

Another recent database, still in evolution, is the Linus Pauling File (covering both metals and other inorganics) and, like the Cambridge Crystallographic Database, it has a "smart software part which allows derivative information, such as the statistical distribution of structures between symmetry types, to be obtained. Such uses are described in an article about the file (Villars et al. 1998). The Linus Pauling File incorporates other data besides crystal structures, such as melting temperature, and this feature allows numerous correlations to be displayed. 

Allen FH. The Cambridge Structural Database a quarter of a million crystal structures and rising. Acta Cryst B 2002 B58 380-8. 

Starting with the crystal structure of the target, it is possible to screen for leads in three-dimensional compound databases such as the Cambridge... 

Fabian and Kalman [5] retrieved 50 structures from the Cambridge Structural Database, including the polymorphs of 22 compounds, in order to evaluate the frequency of isostructurality among polymorphs. It was found that one-, two-, or three-dimensional isostructurality was exhibited by approximately one-half of the compounds studied. Three-dimensional isostructurality was connected to the gradual ordering of crystal structures, while one- and two-dimensional isostructurality could be related to specific packing interactions. Interestingly, conformational polymorphs were not found to exhibit isostructurality. 

Analysis of intermolecular interactions in the crystal structures of oxime molecules has been used to answer that question. In all available complex structures with one central metal ion we found no coordinative bonds from the oxime oxygen to the metal, but exclusively coordination between the nitrogen atom and the metal ion (data were retrieved from the Cambridge Crystallographic Database [14]). In a comprehensive study Bohm et al. investigated complexes of oxazoles, methoxypyridines, and oxime ethers with water [15]. On the basis of interaction energies obtained... 

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