VICI

• What is VICI?
• BiSSCat Structure Search option
• Click here to see all contents in the help page.

What is VICI?

VICI is one of the pre-calculated SUBSTRUCTURE types. VICI entries are defined in terms of ATOM entries, i.e., a central atom and the atoms attached to it. VICI entries can be searched using Substructure Search option.

• S0000002 C in aryl
• S0000534 N in tertiary amine
• S0003985 O in aryl-aryl ether
• S0004454 P in phosphate
• S0077657 S in sulfonium

BiSSCat Structure Search option

The BiSSCat Structure Search option can be used to look up compounds, functional groups, and substructures based on structural information or physicochemical properties.

• Elements: This option is used to specify the elements comprising functional groups or substructures (e.g. CO2 for carboxylate, C6O6 for sugars, etc). The number of hydrogen atoms is not taken into account unless specified explicitly.
• The database is divided into a number of subsections based on the type of data, as follows:
  • compound
  • fgroup: an index of functional groups and substructures
  • substructure: a collection of pre-calculated substructures
    • atom: an atom with physicochemical/electrochemical properties
    • vici: a central non-hydrogen atom and the atoms attached to it
    • bond: a chemical bond consisting of two non-hydrogen atoms
    • ring: a cyclic substructure
    • frag: a fragment obtained when all rotatable bonds are cut
    • skel: a carbon skeleton/backbone
    • conj: conjugated double bonds
• Properties: physicochemical and electrochemical properties