TY - JOUR

T1 - Using protochirons for three-dimensional coding of certain chemical structures.

AU - Balaban, Alexandru T.

AU - Rücker, Christoph

PY - 2001/8/21

Y1 - 2001/8/21

N2 - For three-dimensional coding (including enantiomerism) of staggered paths and circuits on the diamond lattice, or paths/circuits with angles 90° or 180° 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.

AB - For three-dimensional coding (including enantiomerism) of staggered paths and circuits on the diamond lattice, or paths/circuits with angles 90° or 180° 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.

KW - Chemistry

UR - http://www.scopus.com/inward/record.url?scp=0035470277&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/93849847-096c-3b12-b964-3537251920f4/

U2 - 10.1021/ci0001381

DO - 10.1021/ci0001381

M3 - Journal articles

VL - 41

SP - 1145

EP - 1149

JO - Journal of Chemical Information and Computer Sciences

JF - Journal of Chemical Information and Computer Sciences

SN - 0095-2338

IS - 5

ER -