Marvin 11051215112D 17 16 0 0 1 0 999 V2000 12.7118 -4.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9967 -5.2301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9967 -6.0551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7118 -6.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7118 -7.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4265 -6.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2817 -6.4617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5667 -6.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5667 -5.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8516 -6.4617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8516 -7.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5667 -7.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2817 -7.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5667 -8.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1366 -6.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2823 -4.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2823 -3.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 1 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 6 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > CHEBI:68599 > alpha-Asp-Ile > A dipeptide that is the N-(L-?-aspartyl) derivative of L-isoleucine. > 3 > L-alpha-Asp-L-Ile; Aspartyl-Isoleucine > L-alpha-aspartyl-L-isoleucine > C10H18N2O5 > 246.26030 > 246.12157 > 0 > CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O > InChI=1S/C10H18N2O5/c1-3-5(2)8(10(16)17)12-9(15)6(11)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t5-,6-,8-/m0/s1 > BSWHERGFUNMWGS-HAFWLYHUSA-N > 7209319 > 22770225 $$$$