Ketcher 04262114402D 1 1.00000 0.00000 0 38 40 0 1 0 999 V2000 12.3437 -12.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0130 -12.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8437 -13.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9264 -12.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8220 -13.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5129 -14.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1820 -15.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2038 -15.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8051 -11.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5483 -10.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8540 -10.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6462 -9.9421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6952 -9.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9520 -10.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7924 -12.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6585 -12.6142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7924 -11.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5245 -12.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5245 -11.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3905 -10.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4950 -9.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3041 -11.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4732 -9.4119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9732 -10.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7519 -8.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0347 -14.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8001 -13.8166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4428 -11.6129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4865 -8.6551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2290 -7.9854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5351 -8.3470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2775 -7.6772 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 -11.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1599 -11.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3189 -12.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3679 -12.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3905 -12.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2565 -13.1142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 3 5 1 0 0 0 6 5 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 2 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 4 15 1 6 0 0 15 16 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 18 19 1 1 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 21 25 2 0 0 0 3 26 1 6 0 0 5 27 1 6 0 0 20 28 1 6 0 0 29 13 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 11 33 1 6 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 37 38 3 0 0 0 37 18 1 0 0 0 M END > CHEBI:170007 > nirmatrelvir > An azabicyclohexane that is (1R,5S)-3-azabicyclo[3.1.0]hexane substituted by {(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}aminoacyl, 3-methyl-N-(trifluoroacetyl)-L-valinamide, methyl and methyl groups at positions 2S, 3, 6 and 6, respectively. It is the first orally administered inhibitor of SARS-CoV-2 main protease developed by Pfizer and used in combination with ritonavir for the treatment of COVID-19. > 3 > CHEBI:192699 > PF07321332; PF-07321332; PF 07321332 > (1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide > nirmatrelvirum; nirmatrelvir; nirmatrelvir; nirmatrelvir > C23H32F3N5O4 > 499.535 > 499.24064 > 0 > [H][C@]12CN([C@H](C(=O)N[C@@H](C[C@]3([H])CCNC3=O)C#N)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C > InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1 > LIENCHBZNNMNKG-OJFNHCPVSA-N > 2628280-40-8 > 2628280-40-8 > DB16691 > D12244 > Nirmatrelvir > PMC9232762; PMC9264725 > 34687004; 35073029; 35153195; 35182772; 35183067; 35203821; 35305258; 35335157; 35389231; 35425393; 35461811; 35477935; 35505633; 35640480; 35678736; 35702394; 35845944; 36276807; 36574296; 36965419; 37074087; 37402789; 37510996; 37947496; 38257765; 38399271; 38432955; 38553607 $$$$