Using protochirons for three-dimensional coding of certain chemical structures

被引:11
作者
Balaban, AT
Rücker, C
机构
[1] Texas A&M Univ, Dept Oceanog & Marine Sci, Galveston, TX 77553 USA
[2] Univ Bayreuth, Dept Math, D-95440 Bayreuth, Germany
来源
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2001年 / 41卷 / 05期
关键词
D O I
10.1021/ci0001381
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
For three-dimensional coding (including enantiomerism) of staggered paths and circuits on the diamond lattice, or paths/circuits with angles 90 degrees or 180 degrees on the cubic lattice, use is made of the previously defined paths-3 (paths of length three bonds defining two intersecting planes). The two cases mentioned above are examined and exemplified. In the diamond lattice there are three kinds of diamond-paths-3: one is achiral (Z) and two are chiral and enantiomeric (R and S). In the cubic lattice there are six kinds of orthopaths-3, of which only two are chiral and enantiomeric (R and S) and four are achiral (I, L, U, and Z). The chiral paths-3 are the previously defined protochirons in the respective lattice. Coding ascribes to each bond the letter that would characterize it if it were the central bond of an isolated path-3. To obtain a unique code out of several equally correct ones it is proposed to use the convention of inverse alphabetic priority in the above system of letters.
引用
收藏
页码:1145 / 1149
页数:5
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