Marvin 07061011492D 40 43 0 0 1 0 999 V2000 8.2845 -6.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9983 -5.6274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7136 -6.0389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9970 -4.8024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7110 -4.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2819 -4.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7097 -3.5637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4235 -3.1502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9945 -3.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9932 -2.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7070 -1.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2780 -1.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1405 -3.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1406 -4.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8541 -4.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5665 -4.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5610 -3.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8470 -3.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2830 -4.7849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4183 -5.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4155 -4.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1447 -6.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1504 -6.8542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4877 -7.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7485 -8.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8226 -7.3334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5765 -8.1191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2477 -8.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9088 -8.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6459 -7.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0256 -6.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3660 -8.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8409 -2.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0138 -2.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2858 -6.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5714 -7.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5714 -8.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2858 -8.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0003 -8.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0003 -7.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 13 14 2 0 0 0 0 4 5 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 4 6 1 6 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 5 7 1 0 0 0 0 16 19 1 0 0 0 0 3 20 1 0 0 0 0 7 8 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 7 9 1 0 0 0 0 23 22 1 6 0 0 0 23 24 1 0 0 0 0 9 10 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 26 23 1 0 0 0 0 26 27 1 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 2 3 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 26 1 0 0 0 0 8 13 1 0 0 0 0 26 31 1 1 0 0 0 27 32 1 1 0 0 0 8 33 2 0 0 0 0 8 34 2 0 0 0 0 1 35 1 0 0 0 0 35 36 2 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 M END > CHEBI:367163 > darunavir > An N,N-disubstituted benzenesulfonamide bearing an unsubstituted amino group at the 4-position, used for the treatment of HIV infection. A second-generation HIV protease inhibitor, darunavir was designed to form robust interactions with the protease enzyme from many strains of HIV, including those from treatment-experienced patients with multiple resistance mutations to other protease inhibitors. > 3 > CHEBI:39487; CHEBI:589942 > {(1S,2R)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-1-benzyl-2-hydroxy-propyl}-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester; TMC114; N-((1S,2R)-3-(((4-aminophenyl)sulfonyl)(2-methylpropyl)amino)-2-hydroxy-1-benzylpropyl)((1S,2R,5R)-4,6-dioxabicyclo(3.3.0)oct-2-yloxy)carboxamide; Darunavir; [(S)-3-[(4-Amino-benzenesulfonyl)-isobutyl-amino]-2-hydroxy-1-((R)-phenylmethyl)-propyl]-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester; (3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-neopentylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate; (3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-ylcarbamate; (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE; (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N(1)-isobutylsulfanilamido)propyl)carbamate > (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate > darunavirum; darunavir > C27H37N3O7S > 547.66400 > 547.23522 > 0 > [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 > InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 > CJBJHOAVZSMMDJ-HEXNFIEUSA-N > 206361-99-1 > 7960555 > 206361-99-1 > DB01264 > D03656 > 017 > Darunavir > 15771427; 16480273; 25017682 $$$$