Cambridge Structural Database 1994- available on CD-ROM

The Cambridge Structural Data Base (CSD) is the world's most comprehensive machine-readable compilation of experimental results on 3D molecular structure. Currently the CSD contains biographic, chemical connectivity, and 3D coordinate data for over 115,000 organic, organometallic, and metal complex structures determined by X-ray and neutron diffraction. The data arc used in molecular modeling, rational drug design, studies of chemical reactivity, and derivation of force fields, and to examine the hydrogen-bonded and non-bonded interactions that govern molecular recognition phenomena. Over 10,000 new entries are added to the CSD each year. Dr. Olga Kennard, Dir. of the Cambridge Crystallographic Data Center has Just announced that beginning with the Apr. 1994 update CD-ROM versions of the CSD.

A major addition to the data in this release is the bibliography and sequence data for the Protein Data Bank. The sequence is searchable by a new module PDBSEQ.

The CSD is released together with a comprehensive software system for 2D and 3D search, retrieval, analysis, and display of the data via the programs QUEST3D, GSTAT, and PLUTO. QUEST3D is able to search for structures with geometric parameters selected within chosen ranges. The search may include non-bonded interactions, e.g., H bonding. The structural fragment may be either within the molecule, or intermolecular, extending to the neighboring molecules in the crystal environment. Histograms and scattergrams of parameters may be displayed during and after a search. PLUTO has been upgraded with a menu sys­tem allowing better visualization of structures and intermolecular interactions.

Query input

Rapid substructure definition via mouse or keyboard; flexible definition of elements, bond types, etc., with graphic editing; many predefined element and functional. groups, and structural skeletons; flexible constraints on H-counts, hybridization, etc.; 3D searching based on geometry.

Hit output

2D diagrams with fragment highlighting; 3D plots color-coded & highlighted, including geometric parameters; interactive rotation and scaling of 3D diagrams; non-bonded and intermolecular contact display; crystal packing diagrams; summary tables of geometric fragment parameters.

System requirements

CSD software is written inFoPTRm77 supporting graphics on Tektronix Tek 4010/4014, 4100 and 4200, Silicon Graphics, and X‑windows on UNIX and VMS. Good Tektronix emulators may also be used. Implementations are available for VMS, SG/UNIX, SUN/UNIX, together with a machine-independent version which runs on almost any type of computer.

Access

Academic organizations should apply to the relevant center in their own country for information on now to obtain either a copy of the System or license of access via an authorized network. A list of the National and Regional Centres affiliated with the Cambridge Crystallographic Data Centre appeared on p. 19  of the IUCr Newsletter, Vol., 1, No. 2. In Japan industrial as well as academic users should contact Japan Association for Int'l Chemical Information (JAICI): Gakkai Center Building, 2-4-16 Yayoi, Bunkyoku, Tokyo 113, Japan.
 
Industrial users IN ALL COUNTRIES OTHER THAN JAPAN  receive copies directly from the CCDC. Address inquiries to: Dr. Olga Kennard, OBE FRS, Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2IEZ, United Kingdom, Tel.: 011-44-223-336408, FAX- 0 11-44-223-336033.