WURCS 2.0 Update To Encapsulate Ambiguous Carbohydrate Structures

• DOI: 10.1021/acs.jcim.6b00650
• Publication Date: 2017-03-06T15:24:25Z
• Authors: Masaaki Matsubara; Kiyoko F. Aoki-Ki...; Nobuyuki P. Aoki; Issaku Yamada; Hisashi Narimatsu
• Keywords: Representation; Monosaccharide

Accurate representation of structural ambiguity is important for storing carbohydrate structures containing varying levels in the literature and databases. Although many representations carbohydrates have been developed past, a generalized but discrete format did not exist. We had previously Web3 Unique Representation Carbohydrate Structures (WURCS) an attempt to define generalizable unique linear structures. However, it lacked sufficient rules uniquely describe ambiguous In this work, we updated WURCS handle such monosaccharide particular, around (potential) carbonyl groups incidental analysis, defined backbone carbons atomic-level ambiguity. As result, show that 2.0 can represent wider variety monosaccharides, as those whose ring closure undefined or anomeric information only known. This new provides was possible before, currently being used by International Glycan Structure Repository GlyTouCan.