Ketcher 04222015042D 1 1.00000 0.00000 0 47 49 0 1 0 999 V2000 8.3182 -8.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1843 -9.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1843 -10.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3182 -10.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4522 -10.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4522 -9.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0503 -8.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9163 -9.4353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7823 -8.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6483 -9.4353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5143 -8.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3804 -9.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2464 -8.9353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1124 -9.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9784 -8.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8445 -9.4353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7105 -8.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5765 -9.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4426 -8.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3086 -9.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1746 -8.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0406 -9.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9066 -8.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7823 -7.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3804 -10.4353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9784 -7.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3086 -10.4353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5143 -7.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6483 -7.4353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7105 -7.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5765 -7.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6811 -6.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6592 -6.2328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1592 -7.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4901 -7.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9379 -5.7716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1124 -10.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9784 -10.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8445 -10.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7105 -10.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7105 -11.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8445 -12.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9784 -11.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6483 -6.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7823 -5.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5144 -5.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6483 -5.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 9 24 2 0 0 0 12 25 2 0 0 0 15 26 2 0 0 0 18 19 2 0 0 0 20 27 2 0 0 0 11 28 1 1 0 0 28 29 1 0 0 0 17 30 1 1 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 31 35 1 1 0 0 32 36 2 0 0 0 14 37 1 6 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 40 41 1 0 0 0 41 42 2 0 0 0 42 43 1 0 0 0 43 38 2 0 0 0 29 44 1 0 0 0 44 45 1 0 0 0 44 46 1 0 0 0 44 47 1 0 0 0 M END > CHEBI:147346 > SG85 > A secondary carboxamide resulting from the formal condensation of the carboxy group of N-[(benzyloxy)carbonyl]-O-tert-butyl-L-serine with the primary amino group of ethyl (2E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(L-phenylalanylamino)pent-2-enoate. It is a potent enterovirus 3C protease inhibitor with EC50 of 180 nM against enterovirus 71 (EV71) and 60 nM against human rhinovirus 14 in a live virus-cell-based assay. > 3 > SG-85; SG 85 > N-[(benzyloxy)carbonyl]-O-tert-butyl-L-seryl-N-{(2S,3E)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-phenylalaninamide > C35H46N4O8 > 650.773 > 650.33156 > 0 > C=1C(=CC=CC1)COC(N[C@H](C(N[C@H](C(N[C@H](/C=C/C(OCC)=O)C[C@H]2C(NCC2)=O)=O)CC=3C=CC=CC3)=O)COC(C)(C)C)=O > InChI=1S/C35H46N4O8/c1-5-45-30(40)17-16-27(21-26-18-19-36-31(26)41)37-32(42)28(20-24-12-8-6-9-13-24)38-33(43)29(23-47-35(2,3)4)39-34(44)46-22-25-14-10-7-11-15-25/h6-17,26-29H,5,18-23H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/b17-16+/t26-,27+,28-,29-/m0/s1 > CTAXDRJNQQBEIB-VCJIVHKYSA-N > 1575662-24-6 > 23388726; 25039866; 25199773; 26055377; 27668727 $$$$