Ketcher 10042113072D 1 1.00000 0.00000 0 31 31 0 1 0 999 V2000 5.7697 -9.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7697 -10.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 -8.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 -10.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 -9.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 -10.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6357 -8.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5017 -9.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3677 -8.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2337 -9.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3677 -7.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0998 -8.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9658 -9.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0998 -7.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9658 -7.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8318 -7.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9658 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9658 -10.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8318 -8.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6979 -9.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6979 -10.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5639 -8.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5639 -10.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5638 -11.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6978 -12.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4299 -12.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4299 -9.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2959 -8.5542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.1619 -9.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7959 -7.6882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7959 -7.6882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 6 2 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 1 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 13 18 2 0 0 0 13 19 1 0 0 0 19 20 1 0 0 0 20 21 1 6 0 0 20 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 22 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 28 31 2 0 0 0 M END > CHEBI:180645 > 2CN113 > An oligopeptide that is N-[(1E,3S)-6-amino-1-(methanesulfonyl)-6-oxohex-1-en-3-yl]-N2-carboxy-L-leucinamide in which the carboxy group is protected by a Cbz group. It is a SARS-CoV-2 Nsp5 main protease inhibitor that inhibits SARS-CoV-2 replication. > 3 > N-[(1E,3S)-6-amino-1-(methanesulfonyl)-6-oxohex-1-en-3-yl]-N(2)-[(benzyloxy)carbonyl]-L-leucinamide; Cbz-Leu-Gln-VS; benzyl N-[(1S)-1-{[(1E,3S)-5-carbamoyl-1-methanesulfonylpent-1-en-3-yl]carbamoyl}-3-methylbutyl]carbamate > N-[(1E,3S)-6-amino-1-(methylsulfonyl)-6-oxohex-1-en-3-yl]-N(2)-[(benzyloxy)carbonyl]-L-leucinamide > C21H31N3O6S > 453.550 > 453.19336 > 0 > CC(C)C[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)\C=C\S(C)(=O)=O > InChI=1S/C21H31N3O6S/c1-15(2)13-18(24-21(27)30-14-16-7-5-4-6-8-16)20(26)23-17(9-10-19(22)25)11-12-31(3,28)29/h4-8,11-12,15,17-18H,9-10,13-14H2,1-3H3,(H2,22,25)(H,23,26)(H,24,27)/b12-11+/t17-,18-/m0/s1 > XNUMKBHURGKYTO-JWSDNSILSA-N > 34544279 $$$$