Marvin 01231215122D 51 55 0 0 1 0 999 V2000 17.6246 -11.9468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6166 -12.7734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3396 -11.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9099 -11.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3296 -13.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8999 -13.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0453 -11.9566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9148 -10.7061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.0463 -12.7782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8979 -14.0044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1915 -12.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7574 -11.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2001 -10.2905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6298 -10.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7546 -13.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4734 -11.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2036 -9.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4855 -10.6993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4679 -12.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9182 -9.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7777 -10.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0631 -10.6924 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7777 -9.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3486 -10.2801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0597 -11.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6339 -10.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7743 -12.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9226 -10.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6339 -11.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7743 -12.9669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4889 -11.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2046 -10.6855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9261 -9.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5312 -10.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2115 -9.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4968 -9.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7822 -10.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7822 -9.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0676 -10.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0676 -9.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0439 -11.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0319 -13.6007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6326 -7.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9182 -8.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6326 -9.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3471 -9.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3471 -8.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1824 -14.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1804 -15.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4690 -14.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4680 -14.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 1 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 6 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 2 0 0 0 0 38 40 2 0 0 0 0 7 9 1 0 0 0 0 16 19 1 0 0 0 0 35 36 1 0 0 0 0 39 40 1 0 0 0 0 7 41 1 6 0 0 0 9 42 1 6 0 0 0 44 20 2 0 0 0 0 20 45 1 0 0 0 0 43 44 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 43 47 2 0 0 0 0 10 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 M END > CHEBI:63621 > saquinavir > An aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N2(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease. > 3 > CHEBI:9028 > N(1)-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N(2)-(quinolin-2-ylcarbonyl)-L-aspartamide > saquinavir > Fortovase > C38H50N6O5 > 670.84080 > 670.38427 > 0 > [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C > InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 > QWAXKHKRTORLEM-UGJKXSETSA-N > 127779-20-8 > 5469491 > 127779-20-8 > DB01232 > D00429 > LSM-2205 > Saquinavir > 21135186; 21600016; 21683096; 21819645; 21819804; 22024400; 22104402; 22136805; 22150669; 22159894 $$$$