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PubChem is a database of chemical molecules and their activities against biological assays. The system is maintained by the National Center for Biotechnology Information (NCBI), a component of the National Library of Medicine , which is part of the United States National Institutes of Health (NIH).
CAS ChEBI ChEMBL MASSBANK NIKKAJI PubChem PDB-CCD "KEGG". K i Database: PDSP ligand binding "Ki Database". KNApSAcK Nara Institute of Science and Technology: InChI CAS SMILES organisms C00 "KNApSAcK". LINCS Library of Integrated Network-based Cellular Signatures small molecules PubChem ChEMBL SMILES InChI LSM "LINCS". 43,700 LipidBank
Large databases, such as PubChem [11] [20] and ChemSpider, [21] have graphical interfaces for search. The Chemical Abstracts Service provides tools to search the chemical literature and Reaxys supplied by Elsevier covers both chemicals and reaction information, including that originally held in the Beilstein database . [ 22 ]
The International Chemical Identifier (InChI, pronounced / ˈ ɪ n tʃ iː / IN-chee) [3] is a textual identifier for chemical substances, designed to provide a standard way to encode molecular information and to facilitate the search for such information in databases and on the web.
Screenshot of the CAS Common Chemistry database with information about caffeine ().. A CAS Registry Number [1] (also referred to as CAS RN [2] or informally CAS Number) is a unique identification number, assigned by the Chemical Abstracts Service (CAS) in the US to every chemical substance described in the open scientific literature, in order to index the substance in the CAS Registry.
Note that the link generated by this template is a CID (compound identifier) link. There are two other identifiers used in PubChem: the UID (unique identifier) and SID (structure identifier). These two identifiers are currently not in use, but this template can be expanded to include them.
The US National Institute of Health PubChem database is a huge source of chemical data. All of the data is in two-dimensions. Data includes SDF, SMILES, PubChem XML, and PubChem ASN1 formats. The worldwide Protein Data Bank [12] is an excellent source of protein and nucleic acid molecular coordinate data. The data is three-dimensional and ...
CAS number C 10 H 16 N 2 O 8: Ethylenediaminetetraacetic acid (EDTA) 6381–92–6 C 12 H 22 O 11: sucrose: 57–50–1 C 18 H 29 O 3 S: sodium dodecyl benzenesulfonate: 2155–30–0 C 20 H 25 N 30: Lysergic acid diethylamide (LSD) 50–37–3 C 123 H 193 N 35 O 37: Common serum albumin (macromolecule) 9048–49–1 Ca(AlH 4) 2: calcium ...