data_MZ5 # _chem_comp.id MZ5 _chem_comp.name "(2S)-N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-2-HYDROXY-3-METHYLBUTANAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H37 N3 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-12 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 547.730 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MZ5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal MZ5 O22 O22 O 0 1 N N N 21.433 30.084 11.956 3.418 -0.370 -1.690 O22 MZ5 1 MZ5 C21 C21 C 0 1 N N N 21.539 28.918 12.279 3.630 0.046 -0.570 C21 MZ5 2 MZ5 C22 C22 C 0 1 N N S 22.603 28.108 11.580 4.827 0.923 -0.306 C22 MZ5 3 MZ5 C24 C24 C 0 1 N N N 22.253 28.062 10.082 4.357 2.330 0.068 C24 MZ5 4 MZ5 C26 C26 C 0 1 N N N 20.868 27.465 9.850 5.565 3.186 0.451 C26 MZ5 5 MZ5 C25 C25 C 0 1 N N N 23.309 27.300 9.275 3.642 2.963 -1.128 C25 MZ5 6 MZ5 O23 O23 O 0 1 N N N 22.679 26.754 12.037 5.638 0.988 -1.481 O23 MZ5 7 MZ5 N20 N20 N 0 1 N N N 20.745 28.347 13.201 2.791 -0.271 0.436 N20 MZ5 8 MZ5 C19 C19 C 0 1 N N S 19.660 29.097 13.851 1.692 -1.212 0.205 C19 MZ5 9 MZ5 C32 C32 C 0 1 N N N 18.403 28.219 13.783 1.818 -2.390 1.173 C32 MZ5 10 MZ5 C38 C38 C 0 1 Y N N 17.997 27.921 12.359 3.080 -3.156 0.870 C38 MZ5 11 MZ5 C37 C37 C 0 1 Y N N 17.536 28.942 11.534 4.238 -2.887 1.576 C37 MZ5 12 MZ5 C36 C36 C 0 1 Y N N 17.165 28.649 10.220 5.395 -3.590 1.298 C36 MZ5 13 MZ5 C35 C35 C 0 1 Y N N 17.231 27.350 9.711 5.395 -4.562 0.315 C35 MZ5 14 MZ5 C34 C34 C 0 1 Y N N 17.700 26.337 10.542 4.237 -4.831 -0.390 C34 MZ5 15 MZ5 C33 C33 C 0 1 Y N N 18.076 26.612 11.861 3.078 -4.131 -0.109 C33 MZ5 16 MZ5 C17 C17 C 0 1 N N R 20.068 29.447 15.287 0.357 -0.502 0.437 C17 MZ5 17 MZ5 O18 O18 O 0 1 N N N 19.975 28.322 16.161 -0.715 -1.420 0.211 O18 MZ5 18 MZ5 C16 C16 C 0 1 N N N 19.191 30.548 15.879 0.231 0.676 -0.531 C16 MZ5 19 MZ5 N11 N11 N 0 1 N N N 19.424 31.801 15.137 -0.986 1.432 -0.224 N11 MZ5 20 MZ5 C12 C12 C 0 1 N N N 20.150 32.795 15.952 -1.100 2.153 1.046 C12 MZ5 21 MZ5 C13 C13 C 0 1 N N S 21.652 32.486 15.948 -0.162 3.362 1.032 C13 MZ5 22 MZ5 C14 C14 C 0 1 N N N 22.228 32.612 14.531 -0.628 4.357 -0.033 C14 MZ5 23 MZ5 C15 C15 C 0 1 N N N 22.408 33.344 16.967 -0.182 4.038 2.405 C15 MZ5 24 MZ5 C18 C18 C 0 1 N N N 22.040 34.811 16.925 0.848 5.169 2.431 C18 MZ5 25 MZ5 S8 S8 S 0 1 N N N 18.079 32.391 14.433 -2.233 1.472 -1.314 S8 MZ5 26 MZ5 O10 O10 O 0 1 N N N 17.317 31.287 13.940 -2.974 2.651 -1.033 O10 MZ5 27 MZ5 O9 O9 O 0 1 N N N 18.548 33.251 13.375 -1.663 1.197 -2.586 O9 MZ5 28 MZ5 C5 C5 C 0 1 Y N N 17.176 33.242 15.501 -3.295 0.116 -0.941 C5 MZ5 29 MZ5 C4 C4 C 0 1 Y N N 17.321 34.636 15.750 -4.335 0.281 -0.054 C4 MZ5 30 MZ5 C3 C3 C 0 1 Y N N 16.511 35.298 16.714 -5.174 -0.791 0.241 C3 MZ5 31 MZ5 S1 S1 S 0 1 Y N N 16.602 36.969 17.094 -6.570 -0.928 1.305 S1 MZ5 32 MZ5 C1 C1 C 0 1 Y N N 15.337 36.619 18.238 -6.761 -2.570 0.883 C1 MZ5 33 MZ5 N1 N1 N 0 1 Y N N 14.923 35.336 18.306 -5.873 -2.946 0.043 N1 MZ5 34 MZ5 C2 C2 C 0 1 Y N N 15.574 34.543 17.432 -4.966 -2.036 -0.361 C2 MZ5 35 MZ5 C7 C7 C 0 1 Y N N 15.439 33.188 17.191 -3.893 -2.175 -1.265 C7 MZ5 36 MZ5 C6 C6 C 0 1 Y N N 16.224 32.543 16.245 -3.085 -1.115 -1.545 C6 MZ5 37 MZ5 H22 H22 H 0 1 N N N 23.569 28.590 11.790 5.409 0.504 0.515 H22 MZ5 38 MZ5 H24 H24 H 0 1 N N N 22.242 29.102 9.725 3.670 2.271 0.912 H24 MZ5 39 MZ5 H261 1H26 H 0 0 N N N 20.363 27.321 10.817 6.252 3.245 -0.393 H261 MZ5 40 MZ5 H262 2H26 H 0 0 N N N 20.274 28.148 9.225 5.229 4.189 0.717 H262 MZ5 41 MZ5 H263 3H26 H 0 0 N N N 20.968 26.495 9.341 6.074 2.735 1.303 H263 MZ5 42 MZ5 H251 1H25 H 0 0 N N N 22.932 27.117 8.258 4.354 3.112 -1.940 H251 MZ5 43 MZ5 H252 2H25 H 0 0 N N N 24.231 27.897 9.223 2.842 2.303 -1.464 H252 MZ5 44 MZ5 H253 3H25 H 0 0 N N N 23.521 26.338 9.765 3.221 3.924 -0.833 H253 MZ5 45 MZ5 HO23 HO23 H 0 0 N N N 22.696 26.168 11.290 5.184 1.351 -2.253 HO23 MZ5 46 MZ5 HN20 HN20 H 0 0 N N N 20.896 27.390 13.451 2.915 0.124 1.314 HN20 MZ5 47 MZ5 H19 H19 H 0 1 N N N 19.453 30.053 13.347 1.737 -1.577 -0.820 H19 MZ5 48 MZ5 H321 1H32 H 0 0 N N N 18.610 27.268 14.296 1.856 -2.017 2.197 H321 MZ5 49 MZ5 H322 2H32 H 0 0 N N N 17.579 28.765 14.265 0.957 -3.048 1.058 H322 MZ5 50 MZ5 H37 H37 H 0 1 N N N 17.466 29.953 11.907 4.238 -2.128 2.344 H37 MZ5 51 MZ5 H36 H36 H 0 1 N N N 16.818 29.447 9.581 6.300 -3.380 1.849 H36 MZ5 52 MZ5 H35 H35 H 0 1 N N N 16.926 27.137 8.697 6.300 -5.110 0.098 H35 MZ5 53 MZ5 H34 H34 H 0 1 N N N 17.774 25.328 10.165 4.237 -5.590 -1.159 H34 MZ5 54 MZ5 H33 H33 H 0 1 N N N 18.428 25.814 12.498 2.173 -4.344 -0.658 H33 MZ5 55 MZ5 H17 H17 H 0 1 N N N 21.112 29.787 15.214 0.312 -0.136 1.462 H17 MZ5 56 MZ5 HO18 HO18 H 0 0 N N N 19.954 27.523 15.648 -0.738 -1.786 -0.683 HO18 MZ5 57 MZ5 H161 1H16 H 0 0 N N N 18.132 30.261 15.796 1.099 1.327 -0.426 H161 MZ5 58 MZ5 H162 2H16 H 0 0 N N N 19.444 30.693 16.940 0.178 0.303 -1.554 H162 MZ5 59 MZ5 H121 1H12 H 0 0 N N N 19.985 33.798 15.532 -2.127 2.492 1.181 H121 MZ5 60 MZ5 H122 2H12 H 0 0 N N N 19.777 32.754 16.986 -0.826 1.490 1.866 H122 MZ5 61 MZ5 H13 H13 H 0 1 N N N 21.789 31.441 16.264 0.851 3.033 0.804 H13 MZ5 62 MZ5 H141 1H14 H 0 0 N N N 21.405 32.642 13.802 -1.641 4.686 0.196 H141 MZ5 63 MZ5 H142 2H14 H 0 0 N N N 22.818 33.537 14.456 0.041 5.218 -0.042 H142 MZ5 64 MZ5 H143 3H14 H 0 0 N N N 22.874 31.747 14.320 -0.614 3.875 -1.010 H143 MZ5 65 MZ5 H151 1H15 H 0 0 N N N 22.175 32.963 17.972 -1.174 4.445 2.595 H151 MZ5 66 MZ5 H152 2H15 H 0 0 N N N 23.477 33.273 16.718 0.064 3.306 3.174 H152 MZ5 67 MZ5 H181 1H18 H 0 0 N N N 21.951 35.197 17.951 0.602 5.902 1.661 H181 MZ5 68 MZ5 H182 2H18 H 0 0 N N N 22.822 35.370 16.390 0.834 5.651 3.408 H182 MZ5 69 MZ5 H183 3H18 H 0 0 N N N 21.080 34.933 16.403 1.841 4.762 2.240 H183 MZ5 70 MZ5 H4 H4 H 0 1 N N N 18.058 35.200 15.198 -4.499 1.241 0.414 H4 MZ5 71 MZ5 H1 H1 H 0 1 N N N 14.906 37.389 18.861 -7.536 -3.213 1.276 H1 MZ5 72 MZ5 H7 H7 H 0 1 N N N 14.709 32.621 17.749 -3.712 -3.128 -1.741 H7 MZ5 73 MZ5 H6 H6 H 0 1 N N N 16.096 31.483 16.082 -2.270 -1.235 -2.243 H6 MZ5 74 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal MZ5 O22 C21 DOUB N N 1 MZ5 C21 C22 SING N N 2 MZ5 C21 N20 SING N N 3 MZ5 C22 C24 SING N N 4 MZ5 C22 O23 SING N N 5 MZ5 C22 H22 SING N N 6 MZ5 C24 C25 SING N N 7 MZ5 C24 C26 SING N N 8 MZ5 C24 H24 SING N N 9 MZ5 C26 H261 SING N N 10 MZ5 C26 H262 SING N N 11 MZ5 C26 H263 SING N N 12 MZ5 C25 H251 SING N N 13 MZ5 C25 H252 SING N N 14 MZ5 C25 H253 SING N N 15 MZ5 O23 HO23 SING N N 16 MZ5 N20 C19 SING N N 17 MZ5 N20 HN20 SING N N 18 MZ5 C19 C32 SING N N 19 MZ5 C19 C17 SING N N 20 MZ5 C19 H19 SING N N 21 MZ5 C32 C38 SING N N 22 MZ5 C32 H321 SING N N 23 MZ5 C32 H322 SING N N 24 MZ5 C38 C37 DOUB Y N 25 MZ5 C38 C33 SING Y N 26 MZ5 C37 C36 SING Y N 27 MZ5 C37 H37 SING N N 28 MZ5 C36 C35 DOUB Y N 29 MZ5 C36 H36 SING N N 30 MZ5 C35 C34 SING Y N 31 MZ5 C35 H35 SING N N 32 MZ5 C34 C33 DOUB Y N 33 MZ5 C34 H34 SING N N 34 MZ5 C33 H33 SING N N 35 MZ5 C17 C16 SING N N 36 MZ5 C17 O18 SING N N 37 MZ5 C17 H17 SING N N 38 MZ5 O18 HO18 SING N N 39 MZ5 C16 N11 SING N N 40 MZ5 C16 H161 SING N N 41 MZ5 C16 H162 SING N N 42 MZ5 N11 S8 SING N N 43 MZ5 N11 C12 SING N N 44 MZ5 C12 C13 SING N N 45 MZ5 C12 H121 SING N N 46 MZ5 C12 H122 SING N N 47 MZ5 C13 C14 SING N N 48 MZ5 C13 C15 SING N N 49 MZ5 C13 H13 SING N N 50 MZ5 C14 H141 SING N N 51 MZ5 C14 H142 SING N N 52 MZ5 C14 H143 SING N N 53 MZ5 C15 C18 SING N N 54 MZ5 C15 H151 SING N N 55 MZ5 C15 H152 SING N N 56 MZ5 C18 H181 SING N N 57 MZ5 C18 H182 SING N N 58 MZ5 C18 H183 SING N N 59 MZ5 S8 O9 DOUB N N 60 MZ5 S8 O10 DOUB N N 61 MZ5 S8 C5 SING N N 62 MZ5 C5 C4 DOUB Y N 63 MZ5 C5 C6 SING Y N 64 MZ5 C4 C3 SING Y N 65 MZ5 C4 H4 SING N N 66 MZ5 C3 S1 SING Y N 67 MZ5 C3 C2 DOUB Y N 68 MZ5 S1 C1 SING Y N 69 MZ5 C1 N1 DOUB Y N 70 MZ5 C1 H1 SING N N 71 MZ5 N1 C2 SING Y N 72 MZ5 C2 C7 SING Y N 73 MZ5 C7 C6 DOUB Y N 74 MZ5 C7 H7 SING N N 75 MZ5 C6 H6 SING N N 76 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor MZ5 SMILES ACDLabs 10.04 "O=C(NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)C(O)C(C)C" MZ5 SMILES_CANONICAL CACTVS 3.341 "CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2" MZ5 SMILES CACTVS 3.341 "CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2" MZ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)O)O)S(=O)(=O)c2ccc3c(c2)scn3" MZ5 SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)C(C(C)C)O)O)S(=O)(=O)c2ccc3c(c2)scn3" MZ5 InChI InChI 1.03 "InChI=1S/C27H37N3O5S2/c1-5-19(4)15-30(37(34,35)21-11-12-22-25(14-21)36-17-28-22)16-24(31)23(13-20-9-7-6-8-10-20)29-27(33)26(32)18(2)3/h6-12,14,17-19,23-24,26,31-32H,5,13,15-16H2,1-4H3,(H,29,33)/t19-,23-,24+,26-/m0/s1" MZ5 InChIKey InChI 1.03 FGPQFSNHIAFDDH-VSTDWJMWSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier MZ5 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-N-[(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]-2-hydroxy-3-methylbutanamide" MZ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenyl-butan-2-yl]-2-hydroxy-3-methyl-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MZ5 "Create component" 2007-07-12 RCSB MZ5 "Modify descriptor" 2011-06-04 RCSB #