Mrv0541 09161415172D 46 49 0 0 1 0 999 V2000 15.4033 -13.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9942 -14.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1713 -14.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7576 -13.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1667 -12.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9896 -12.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7510 -12.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4628 -11.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7488 -10.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0348 -11.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3209 -10.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6069 -11.1968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8929 -10.7834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1790 -11.1968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4650 -10.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7510 -11.1968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0370 -10.7834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3231 -11.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6092 -10.7834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8952 -11.1968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1777 -10.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8917 -11.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8907 -12.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1757 -12.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4618 -12.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1787 -9.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7454 -12.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3209 -9.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8929 -9.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1771 -9.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4661 -9.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7502 -9.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7502 -8.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4661 -8.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1821 -8.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1818 -12.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3231 -12.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6092 -9.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8932 -9.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3251 -9.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8962 -12.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1822 -12.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4672 -12.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4662 -11.1985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1802 -10.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1793 -9.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 8 1 0 0 0 0 12 13 1 0 0 0 0 21 26 1 0 0 0 0 25 27 1 0 0 0 0 13 14 1 0 0 0 0 11 28 2 0 0 0 0 5 7 1 0 0 0 0 13 29 1 6 0 0 0 14 15 1 0 0 0 0 29 30 1 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 2 3 1 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 14 36 1 1 0 0 0 16 7 1 6 0 0 0 17 18 1 0 0 0 0 3 4 2 0 0 0 0 18 37 2 0 0 0 0 18 19 1 0 0 0 0 19 38 1 1 0 0 0 9 10 1 0 0 0 0 38 39 1 0 0 0 0 19 20 1 0 0 0 0 38 40 1 0 0 0 0 4 5 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 20 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 20 1 0 0 0 0 8 21 2 0 0 0 0 45 46 2 0 0 0 0 M END > CHEBI:31781 > lopinavir > A dicarboxylic acid diamide that is amphetamine is substituted on nitrogen by a (2,6-dimethylphenoxy)acetyl group and on the carbon ?- to nitrogen by a (1S,3S)-1-hydroxy-3-{[(2S)-3-methyl-2-(2-oxotetrahydropyrimidin-1-yl)butanoyl]amino}-4-phenylbutyl group. An antiretroviral of the protease inhibitor class, it is used against HIV infections as a fixed-dose combination with another protease inhibitor, ritonavir. > 3 > Lopinavir > (2S)-N-[(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide > C37H48N4O5 > 628.80080 > 628.36247 > 0 > CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 > InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1 > KJHKTHWMRKYKJE-SUGCFTRWSA-N > 192725-17-0 > 9309881 > 192725-17-0 > DB01601 > C12871 > D01425 > LSM-6027 > AB1 > 24014186; 24518130; 24566184; 24805184; 24906762; 24958908; 25120613 $$$$