Marvin 05230615472D 45 49 0 0 0 0 999 V2000 -5.8125 1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5270 1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8125 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0980 1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0980 0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3836 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6691 1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5270 0.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6691 0.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 1.4188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2402 1.0063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8112 1.0063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8112 0.1813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 1.0063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6177 0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 -0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 -1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 -0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 3.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 3.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 2.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 3.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 2.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 1.4188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9172 2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0467 1.0063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 1.3325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9941 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 2.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6691 2.6563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3191 2.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4941 3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4941 2.6563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4941 1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 10 1 0 0 0 0 10 3 2 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 12 7 1 0 0 0 0 7 11 1 0 0 0 0 11 8 1 0 0 0 0 12 13 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 12 39 1 1 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 16 15 1 0 0 0 0 15 18 1 0 0 0 0 18 37 1 0 0 0 0 16 17 1 6 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 21 20 2 0 0 0 0 20 22 1 0 0 0 0 21 25 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 37 34 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 31 2 0 0 0 0 30 29 2 0 0 0 0 30 33 1 0 0 0 0 31 30 1 0 0 0 0 31 32 1 0 0 0 0 32 35 1 0 0 0 0 35 33 1 0 0 0 0 32 34 1 1 0 0 0 35 36 1 1 0 0 0 37 38 2 0 0 0 0 39 41 1 0 0 0 0 39 40 2 0 0 0 0 41 44 1 0 0 0 0 44 42 1 0 0 0 0 44 43 1 0 0 0 0 44 45 1 0 0 0 0 M END > CHEBI:44032 > indinavir > 3 > CHEBI:44029; CHEBI:5898 > Indinavir; (1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-Pentonamide > 2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,3,5-trideoxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-D-erythro-pentonamide; (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide > C36H47N5O4 > 613.78968 > 613.36281 > 0 > CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1cccnc1 > InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1 > CBVCZFGXHXORBI-PXQQMZJSSA-N > 150378-17-9 > 150378-17-9 > DB00224 > C07051 > LSM-5471 > Indinavir $$$$