data_MZ7 # _chem_comp.id MZ7 _chem_comp.name "N~2~-ACETYL-N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(PENTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-L-VALINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H40 N4 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 588.782 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MZ7 _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 MZ7 O9 O9 O 0 1 N N N 18.624 33.256 13.597 1.484 -2.345 0.595 O9 MZ7 1 MZ7 S8 S8 S 0 1 N N N 18.146 32.448 14.671 2.493 -1.475 1.089 S8 MZ7 2 MZ7 O10 O10 O 0 1 N N N 17.400 31.325 14.164 3.127 -1.656 2.347 O10 MZ7 3 MZ7 C5 C5 C 0 1 Y N N 17.208 33.297 15.680 3.777 -1.466 -0.119 C5 MZ7 4 MZ7 C6 C6 C 0 1 Y N N 16.222 32.610 16.383 3.490 -1.789 -1.438 C6 MZ7 5 MZ7 C7 C7 C 0 1 Y N N 15.393 33.271 17.286 4.469 -1.787 -2.384 C7 MZ7 6 MZ7 C4 C4 C 0 1 Y N N 17.337 34.676 15.910 5.062 -1.134 0.247 C4 MZ7 7 MZ7 C3 C3 C 0 1 Y N N 16.490 35.351 16.807 6.076 -1.127 -0.708 C3 MZ7 8 MZ7 C2 C2 C 0 1 Y N N 15.520 34.635 17.503 5.795 -1.457 -2.039 C2 MZ7 9 MZ7 N1 N1 N 0 1 Y N N 14.843 35.460 18.342 6.896 -1.396 -2.812 N1 MZ7 10 MZ7 S1 S1 S 0 1 Y N N 16.566 37.022 17.135 7.794 -0.758 -0.590 S1 MZ7 11 MZ7 C1 C1 C 0 1 Y N N 15.263 36.747 18.253 8.000 -1.067 -2.256 C1 MZ7 12 MZ7 N11 N11 N 0 1 N N N 19.428 31.830 15.436 1.832 0.043 1.112 N11 MZ7 13 MZ7 C12 C12 C 0 1 N N N 20.093 32.804 16.314 2.373 1.064 2.012 C12 MZ7 14 MZ7 C13 C13 C 0 1 N N N 21.597 32.509 16.367 3.395 1.918 1.258 C13 MZ7 15 MZ7 C14 C14 C 0 1 N N N 22.343 33.649 17.067 3.960 2.984 2.198 C14 MZ7 16 MZ7 C15 C15 C 0 1 N N N 22.290 35.028 16.401 4.982 3.838 1.445 C15 MZ7 17 MZ7 C18 C18 C 0 1 N N N 22.711 34.997 14.946 5.548 4.905 2.385 C18 MZ7 18 MZ7 C16 C16 C 0 1 N N N 19.140 30.537 16.096 0.705 0.364 0.233 C16 MZ7 19 MZ7 C17 C17 C 0 1 N N R 20.051 29.454 15.508 -0.608 0.177 0.997 C17 MZ7 20 MZ7 O18 O18 O 0 1 N N N 20.053 28.348 16.418 -0.677 1.126 2.063 O18 MZ7 21 MZ7 C19 C19 C 0 1 N N S 19.650 29.006 14.092 -1.786 0.392 0.045 C19 MZ7 22 MZ7 N20 N20 N 0 1 N N N 20.712 28.239 13.459 -3.039 0.097 0.745 N20 MZ7 23 MZ7 C21 C21 C 0 1 N N N 21.493 28.633 12.447 -4.129 -0.277 0.047 C21 MZ7 24 MZ7 O22 O22 O 0 1 N N N 21.483 29.726 11.915 -4.074 -0.369 -1.161 O22 MZ7 25 MZ7 C22 C22 C 0 1 N N S 22.438 27.566 11.958 -5.418 -0.581 0.767 C22 MZ7 26 MZ7 C23 C23 C 0 1 N N N 23.842 28.073 11.699 -5.194 -1.733 1.748 C23 MZ7 27 MZ7 C25 C25 C 0 1 N N N 24.772 26.932 11.263 -6.503 -2.042 2.480 C25 MZ7 28 MZ7 C24 C24 C 0 1 N N N 24.363 28.767 12.948 -4.734 -2.974 0.981 C24 MZ7 29 MZ7 N26 N26 N 0 1 N N N 21.930 26.871 10.787 -6.444 -0.961 -0.207 N26 MZ7 30 MZ7 C27 C27 C 0 1 N N N 21.685 25.563 10.805 -7.748 -0.793 0.087 C27 MZ7 31 MZ7 O28 O28 O 0 1 N N N 21.835 24.859 11.805 -8.073 -0.326 1.159 O28 MZ7 32 MZ7 C29 C29 C 0 1 N N N 21.218 25.019 9.488 -8.804 -1.184 -0.915 C29 MZ7 33 MZ7 C32 C32 C 0 1 N N N 18.361 28.181 14.061 -1.799 1.846 -0.432 C32 MZ7 34 MZ7 C38 C38 C 0 1 Y N N 17.999 27.808 12.643 -2.884 2.027 -1.462 C38 MZ7 35 MZ7 C33 C33 C 0 1 Y N N 18.231 26.515 12.185 -2.606 1.827 -2.801 C33 MZ7 36 MZ7 C34 C34 C 0 1 Y N N 17.923 26.167 10.873 -3.601 1.993 -3.746 C34 MZ7 37 MZ7 C35 C35 C 0 1 Y N N 17.364 27.107 10.022 -4.874 2.359 -3.352 C35 MZ7 38 MZ7 C36 C36 C 0 1 Y N N 17.122 28.399 10.472 -5.153 2.559 -2.012 C36 MZ7 39 MZ7 C37 C37 C 0 1 Y N N 17.439 28.745 11.783 -4.159 2.388 -1.067 C37 MZ7 40 MZ7 H6 H6 H 0 1 N N N 16.098 31.549 16.226 2.479 -2.044 -1.717 H6 MZ7 41 MZ7 H7 H7 H 0 1 N N N 14.641 32.714 17.825 4.228 -2.041 -3.406 H7 MZ7 42 MZ7 H4 H4 H 0 1 N N N 18.103 35.230 15.387 5.283 -0.879 1.273 H4 MZ7 43 MZ7 H1 H1 H 0 1 N N N 14.820 37.543 18.834 8.943 -0.987 -2.777 H1 MZ7 44 MZ7 H121 1H12 H 0 0 N N N 19.933 33.819 15.921 1.563 1.699 2.371 H121 MZ7 45 MZ7 H122 2H12 H 0 0 N N N 19.671 32.729 17.327 2.858 0.581 2.860 H122 MZ7 46 MZ7 H131 1H13 H 0 0 N N N 21.762 31.575 16.924 4.205 1.283 0.900 H131 MZ7 47 MZ7 H132 2H13 H 0 0 N N N 21.978 32.412 15.339 2.910 2.401 0.410 H132 MZ7 48 MZ7 H141 1H14 H 0 0 N N N 21.900 33.757 18.068 3.150 3.619 2.557 H141 MZ7 49 MZ7 H142 2H14 H 0 0 N N N 23.403 33.357 17.046 4.446 2.501 3.046 H142 MZ7 50 MZ7 H151 1H15 H 0 0 N N N 21.256 35.399 16.454 5.792 3.203 1.086 H151 MZ7 51 MZ7 H152 2H15 H 0 0 N N N 22.994 35.682 16.936 4.497 4.322 0.597 H152 MZ7 52 MZ7 H181 1H18 H 0 0 N N N 21.817 34.989 14.305 6.276 5.513 1.848 H181 MZ7 53 MZ7 H182 2H18 H 0 0 N N N 23.316 35.888 14.721 4.738 5.540 2.743 H182 MZ7 54 MZ7 H183 3H18 H 0 0 N N N 23.306 34.091 14.756 6.033 4.421 3.233 H183 MZ7 55 MZ7 H161 1H16 H 0 0 N N N 19.325 30.626 17.177 0.787 1.399 -0.100 H161 MZ7 56 MZ7 H162 2H16 H 0 0 N N N 18.088 30.264 15.928 0.719 -0.298 -0.633 H162 MZ7 57 MZ7 H17 H17 H 0 1 N N N 21.060 29.876 15.391 -0.650 -0.832 1.405 H17 MZ7 58 MZ7 HO18 HO18 H 0 0 N N N 20.053 27.534 15.928 -0.645 2.048 1.772 HO18 MZ7 59 MZ7 H19 H19 H 0 1 N N N 19.472 29.937 13.533 -1.685 -0.271 -0.814 H19 MZ7 60 MZ7 HN20 HN20 H 0 0 N N N 20.875 27.320 13.818 -3.084 0.170 1.711 HN20 MZ7 61 MZ7 H22 H22 H 0 1 N N N 22.502 26.847 12.788 -5.746 0.303 1.314 H22 MZ7 62 MZ7 H23 H23 H 0 1 N N N 23.817 28.798 10.872 -4.431 -1.450 2.473 H23 MZ7 63 MZ7 H251 1H25 H 0 0 N N N 24.994 27.029 10.190 -7.266 -2.325 1.755 H251 MZ7 64 MZ7 H252 2H25 H 0 0 N N N 25.709 26.983 11.838 -6.343 -2.862 3.179 H252 MZ7 65 MZ7 H253 3H25 H 0 0 N N N 24.279 25.966 11.449 -6.830 -1.157 3.026 H253 MZ7 66 MZ7 H241 1H24 H 0 0 N N N 24.489 28.028 13.753 -3.802 -2.755 0.460 H241 MZ7 67 MZ7 H242 2H24 H 0 0 N N N 25.332 29.238 12.728 -4.575 -3.795 1.680 H242 MZ7 68 MZ7 H243 3H24 H 0 0 N N N 23.645 29.537 13.266 -5.498 -3.257 0.256 H243 MZ7 69 MZ7 HN26 HN26 H 0 0 N N N 21.761 27.388 9.948 -6.185 -1.334 -1.064 HN26 MZ7 70 MZ7 H291 1H29 H 0 0 N N N 21.104 25.844 8.770 -8.719 -2.248 -1.135 H291 MZ7 71 MZ7 H292 2H29 H 0 0 N N N 21.957 24.300 9.106 -9.791 -0.975 -0.502 H292 MZ7 72 MZ7 H293 3H29 H 0 0 N N N 20.250 24.514 9.623 -8.665 -0.611 -1.831 H293 MZ7 73 MZ7 H321 1H32 H 0 0 N N N 18.509 27.262 14.647 -1.989 2.504 0.416 H321 MZ7 74 MZ7 H322 2H32 H 0 0 N N N 17.545 28.783 14.488 -0.834 2.091 -0.874 H322 MZ7 75 MZ7 H33 H33 H 0 1 N N N 18.653 25.777 12.851 -1.611 1.541 -3.109 H33 MZ7 76 MZ7 H34 H34 H 0 1 N N N 18.119 25.166 10.519 -3.383 1.838 -4.792 H34 MZ7 77 MZ7 H35 H35 H 0 1 N N N 17.116 26.835 9.007 -5.652 2.490 -4.090 H35 MZ7 78 MZ7 H36 H36 H 0 1 N N N 16.690 29.132 9.807 -6.147 2.845 -1.704 H36 MZ7 79 MZ7 H37 H37 H 0 1 N N N 17.248 29.748 12.134 -4.377 2.540 -0.020 H37 MZ7 80 # 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 MZ7 O9 S8 DOUB N N 1 MZ7 S8 O10 DOUB N N 2 MZ7 S8 N11 SING N N 3 MZ7 S8 C5 SING N N 4 MZ7 C5 C4 DOUB Y N 5 MZ7 C5 C6 SING Y N 6 MZ7 C6 C7 DOUB Y N 7 MZ7 C6 H6 SING N N 8 MZ7 C7 C2 SING Y N 9 MZ7 C7 H7 SING N N 10 MZ7 C4 C3 SING Y N 11 MZ7 C4 H4 SING N N 12 MZ7 C3 S1 SING Y N 13 MZ7 C3 C2 DOUB Y N 14 MZ7 C2 N1 SING Y N 15 MZ7 N1 C1 DOUB Y N 16 MZ7 S1 C1 SING Y N 17 MZ7 C1 H1 SING N N 18 MZ7 N11 C16 SING N N 19 MZ7 N11 C12 SING N N 20 MZ7 C12 C13 SING N N 21 MZ7 C12 H121 SING N N 22 MZ7 C12 H122 SING N N 23 MZ7 C13 C14 SING N N 24 MZ7 C13 H131 SING N N 25 MZ7 C13 H132 SING N N 26 MZ7 C14 C15 SING N N 27 MZ7 C14 H141 SING N N 28 MZ7 C14 H142 SING N N 29 MZ7 C15 C18 SING N N 30 MZ7 C15 H151 SING N N 31 MZ7 C15 H152 SING N N 32 MZ7 C18 H181 SING N N 33 MZ7 C18 H182 SING N N 34 MZ7 C18 H183 SING N N 35 MZ7 C16 C17 SING N N 36 MZ7 C16 H161 SING N N 37 MZ7 C16 H162 SING N N 38 MZ7 C17 C19 SING N N 39 MZ7 C17 O18 SING N N 40 MZ7 C17 H17 SING N N 41 MZ7 O18 HO18 SING N N 42 MZ7 C19 N20 SING N N 43 MZ7 C19 C32 SING N N 44 MZ7 C19 H19 SING N N 45 MZ7 N20 C21 SING N N 46 MZ7 N20 HN20 SING N N 47 MZ7 C21 O22 DOUB N N 48 MZ7 C21 C22 SING N N 49 MZ7 C22 N26 SING N N 50 MZ7 C22 C23 SING N N 51 MZ7 C22 H22 SING N N 52 MZ7 C23 C25 SING N N 53 MZ7 C23 C24 SING N N 54 MZ7 C23 H23 SING N N 55 MZ7 C25 H251 SING N N 56 MZ7 C25 H252 SING N N 57 MZ7 C25 H253 SING N N 58 MZ7 C24 H241 SING N N 59 MZ7 C24 H242 SING N N 60 MZ7 C24 H243 SING N N 61 MZ7 N26 C27 SING N N 62 MZ7 N26 HN26 SING N N 63 MZ7 C27 C29 SING N N 64 MZ7 C27 O28 DOUB N N 65 MZ7 C29 H291 SING N N 66 MZ7 C29 H292 SING N N 67 MZ7 C29 H293 SING N N 68 MZ7 C32 C38 SING N N 69 MZ7 C32 H321 SING N N 70 MZ7 C32 H322 SING N N 71 MZ7 C38 C37 DOUB Y N 72 MZ7 C38 C33 SING Y N 73 MZ7 C33 C34 DOUB Y N 74 MZ7 C33 H33 SING N N 75 MZ7 C34 C35 SING Y N 76 MZ7 C34 H34 SING N N 77 MZ7 C35 C36 DOUB Y N 78 MZ7 C35 H35 SING N N 79 MZ7 C36 C37 SING Y N 80 MZ7 C36 H36 SING N N 81 MZ7 C37 H37 SING N N 82 # 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 MZ7 SMILES ACDLabs 10.04 "O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCCCC)S(=O)(=O)c2ccc3ncsc3c2)C(C)C)C" MZ7 SMILES_CANONICAL CACTVS 3.341 "CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2" MZ7 SMILES CACTVS 3.341 "CCCCCN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(C)=O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2" MZ7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCC[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3" MZ7 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCN(CC(C(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3" MZ7 InChI InChI 1.03 "InChI=1S/C29H40N4O5S2/c1-5-6-10-15-33(40(37,38)23-13-14-24-27(17-23)39-19-30-24)18-26(35)25(16-22-11-8-7-9-12-22)32-29(36)28(20(2)3)31-21(4)34/h7-9,11-14,17,19-20,25-26,28,35H,5-6,10,15-16,18H2,1-4H3,(H,31,34)(H,32,36)/t25-,26+,28-/m0/s1" MZ7 InChIKey InChI 1.03 KSHUKVXBNWNYNR-REUBFRLUSA-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 MZ7 "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-acetyl-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(pentyl)amino]-1-benzyl-2-hydroxypropyl}-L-valinamide" MZ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-N-[(2S,3R)-4-(1,3-benzothiazol-6-ylsulfonyl-pentyl-amino)-3-hydroxy-1-phenyl-butan-2-yl]-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 MZ7 "Create component" 2007-07-12 RCSB MZ7 "Modify descriptor" 2011-06-04 RCSB #