data_MZ6 # _chem_comp.id MZ6 _chem_comp.name "N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-3-HYDROXYBENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H33 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 567.719 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MZ6 _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 MZ6 O22 O22 O 0 1 N N N 21.476 29.905 12.231 4.127 -0.974 -0.129 O22 MZ6 1 MZ6 C21 C21 C 0 1 N N N 21.367 28.758 12.641 3.609 0.062 -0.495 C21 MZ6 2 MZ6 C22 C22 C 0 1 Y N N 22.151 27.683 11.974 4.430 1.117 -1.126 C22 MZ6 3 MZ6 C27 C27 C 0 1 Y N N 23.494 27.799 11.683 5.799 0.924 -1.308 C27 MZ6 4 MZ6 C26 C26 C 0 1 Y N N 24.131 26.755 11.019 6.562 1.916 -1.901 C26 MZ6 5 MZ6 O27 O27 O 0 1 N N N 25.446 26.858 10.741 7.896 1.731 -2.080 O27 MZ6 6 MZ6 C25 C25 C 0 1 Y N N 23.442 25.603 10.647 5.964 3.100 -2.312 C25 MZ6 7 MZ6 C24 C24 C 0 1 Y N N 22.089 25.483 10.939 4.607 3.293 -2.131 C24 MZ6 8 MZ6 C23 C23 C 0 1 Y N N 21.448 26.532 11.588 3.836 2.309 -1.547 C23 MZ6 9 MZ6 N20 N20 N 0 1 N N N 20.558 28.366 13.615 2.284 0.248 -0.331 N20 MZ6 10 MZ6 C19 C19 C 0 1 N N S 19.617 29.245 14.286 1.469 -0.800 0.289 C19 MZ6 11 MZ6 C32 C32 C 0 1 N N N 18.308 28.445 14.207 1.529 -0.660 1.812 C32 MZ6 12 MZ6 C38 C38 C 0 1 Y N N 17.984 28.102 12.747 2.937 -0.917 2.285 C38 MZ6 13 MZ6 C37 C37 C 0 1 Y N N 17.573 29.086 11.852 3.834 0.130 2.384 C37 MZ6 14 MZ6 C36 C36 C 0 1 Y N N 17.289 28.764 10.524 5.126 -0.106 2.818 C36 MZ6 15 MZ6 C35 C35 C 0 1 Y N N 17.408 27.451 10.083 5.519 -1.388 3.153 C35 MZ6 16 MZ6 C34 C34 C 0 1 Y N N 17.812 26.467 10.973 4.621 -2.434 3.055 C34 MZ6 17 MZ6 C33 C33 C 0 1 Y N N 18.090 26.789 12.296 3.328 -2.198 2.625 C33 MZ6 18 MZ6 C17 C17 C 0 1 N N R 20.065 29.598 15.692 0.019 -0.663 -0.179 C17 MZ6 19 MZ6 O18 O18 O 0 1 N N N 20.015 28.425 16.518 -0.522 0.570 0.301 O18 MZ6 20 MZ6 C16 C16 C 0 1 N N N 19.198 30.725 16.284 -0.807 -1.829 0.369 C16 MZ6 21 MZ6 N11 N11 N 0 1 N N N 19.438 31.963 15.497 -2.161 -1.772 -0.187 N11 MZ6 22 MZ6 C12 C12 C 0 1 N N N 20.153 33.000 16.281 -2.373 -1.970 -1.623 C12 MZ6 23 MZ6 C13 C13 C 0 1 N N S 21.652 32.658 16.316 -2.027 -3.413 -1.995 C13 MZ6 24 MZ6 C15 C15 C 0 1 N N N 22.390 33.592 17.286 -2.108 -3.582 -3.513 C15 MZ6 25 MZ6 C18 C18 C 0 1 N N N 22.195 35.070 17.006 -1.643 -4.988 -3.896 C18 MZ6 26 MZ6 C14 C14 C 0 1 N N N 22.300 32.668 14.929 -3.019 -4.365 -1.322 C14 MZ6 27 MZ6 S8 S8 S 0 1 N N N 18.090 32.575 14.795 -3.453 -1.483 0.809 S8 MZ6 28 MZ6 O10 O10 O 0 1 N N N 17.335 31.491 14.259 -4.593 -2.018 0.151 O10 MZ6 29 MZ6 O9 O9 O 0 1 N N N 18.562 33.433 13.741 -3.050 -1.879 2.113 O9 MZ6 30 MZ6 C5 C5 C 0 1 Y N N 17.202 33.444 15.872 -3.685 0.262 0.868 C5 MZ6 31 MZ6 C6 C6 C 0 1 Y N N 16.248 32.763 16.630 -3.030 1.016 1.832 C6 MZ6 32 MZ6 C7 C7 C 0 1 Y N N 15.479 33.418 17.592 -3.198 2.366 1.893 C7 MZ6 33 MZ6 C2 C2 C 0 1 Y N N 15.620 34.777 17.824 -4.043 3.023 0.975 C2 MZ6 34 MZ6 C3 C3 C 0 1 Y N N 16.556 35.513 17.086 -4.700 2.257 0.006 C3 MZ6 35 MZ6 C4 C4 C 0 1 Y N N 17.348 34.840 16.114 -4.512 0.877 -0.045 C4 MZ6 36 MZ6 N1 N1 N 0 1 Y N N 14.968 35.577 18.700 -4.341 4.332 0.865 N1 MZ6 37 MZ6 C1 C1 C 0 1 Y N N 15.377 36.860 18.645 -5.146 4.685 -0.065 C1 MZ6 38 MZ6 S1 S1 S 0 1 Y N N 16.623 37.179 17.473 -5.670 3.345 -0.983 S1 MZ6 39 MZ6 H27 H27 H 0 1 N N N 24.042 28.685 11.966 6.263 0.002 -0.988 H27 MZ6 40 MZ6 HO27 HO27 H 0 0 N N N 25.570 26.882 9.799 8.127 1.323 -2.926 HO27 MZ6 41 MZ6 H25 H25 H 0 1 N N N 23.958 24.805 10.133 6.561 3.872 -2.773 H25 MZ6 42 MZ6 H24 H24 H 0 1 N N N 21.545 24.591 10.667 4.148 4.216 -2.453 H24 MZ6 43 MZ6 H23 H23 H 0 1 N N N 20.391 26.460 11.799 2.776 2.461 -1.412 H23 MZ6 44 MZ6 HN20 HN20 H 0 0 N N N 20.598 27.410 13.904 1.870 1.075 -0.623 HN20 MZ6 45 MZ6 H19 H19 H 0 1 N N N 19.516 30.239 13.826 1.853 -1.778 -0.000 H19 MZ6 46 MZ6 H321 1H32 H 0 0 N N N 18.417 27.514 14.782 1.229 0.349 2.095 H321 MZ6 47 MZ6 H322 2H32 H 0 0 N N N 17.490 29.052 14.624 0.854 -1.382 2.270 H322 MZ6 48 MZ6 H37 H37 H 0 1 N N N 17.473 30.107 12.188 3.527 1.132 2.122 H37 MZ6 49 MZ6 H36 H36 H 0 1 N N N 16.976 29.537 9.837 5.827 0.711 2.895 H36 MZ6 50 MZ6 H35 H35 H 0 1 N N N 17.188 27.199 9.056 6.528 -1.572 3.491 H35 MZ6 51 MZ6 H34 H34 H 0 1 N N N 17.911 25.446 10.636 4.928 -3.436 3.316 H34 MZ6 52 MZ6 H33 H33 H 0 1 N N N 18.392 26.012 12.982 2.626 -3.015 2.552 H33 MZ6 53 MZ6 H17 H17 H 0 1 N N N 21.101 29.967 15.654 -0.014 -0.674 -1.268 H17 MZ6 54 MZ6 HO18 HO18 H 0 0 N N N 20.004 27.650 15.968 -0.524 0.649 1.265 HO18 MZ6 55 MZ6 H161 1H16 H 0 0 N N N 18.135 30.447 16.228 -0.337 -2.771 0.085 H161 MZ6 56 MZ6 H162 2H16 H 0 0 N N N 19.462 30.891 17.339 -0.856 -1.761 1.456 H162 MZ6 57 MZ6 H121 1H12 H 0 0 N N N 20.010 33.984 15.810 -3.416 -1.772 -1.867 H121 MZ6 58 MZ6 H122 2H12 H 0 0 N N N 19.755 33.030 17.306 -1.733 -1.288 -2.182 H122 MZ6 59 MZ6 H13 H13 H 0 1 N N N 21.739 31.625 16.683 -1.017 -3.644 -1.657 H13 MZ6 60 MZ6 H151 1H15 H 0 0 N N N 22.015 33.389 18.300 -3.138 -3.439 -3.840 H151 MZ6 61 MZ6 H152 2H15 H 0 0 N N N 23.464 33.387 17.167 -1.468 -2.844 -3.996 H152 MZ6 62 MZ6 H181 1H18 H 0 0 N N N 22.148 35.621 17.957 -0.613 -5.132 -3.569 H181 MZ6 63 MZ6 H182 2H18 H 0 0 N N N 23.039 35.444 16.407 -2.283 -5.727 -3.414 H182 MZ6 64 MZ6 H183 3H18 H 0 0 N N N 21.257 35.217 16.451 -1.701 -5.109 -4.978 H183 MZ6 65 MZ6 H141 1H14 H 0 0 N N N 21.516 32.670 14.157 -2.961 -4.245 -0.241 H141 MZ6 66 MZ6 H142 2H14 H 0 0 N N N 22.922 33.569 14.822 -4.029 -4.135 -1.660 H142 MZ6 67 MZ6 H143 3H14 H 0 0 N N N 22.927 31.772 14.811 -2.773 -5.393 -1.587 H143 MZ6 68 MZ6 H6 H6 H 0 1 N N N 16.102 31.705 16.468 -2.380 0.527 2.542 H6 MZ6 69 MZ6 H7 H7 H 0 1 N N N 14.759 32.855 18.168 -2.681 2.938 2.649 H7 MZ6 70 MZ6 H4 H4 H 0 1 N N N 18.076 35.401 15.547 -5.018 0.290 -0.797 H4 MZ6 71 MZ6 H1 H1 H 0 1 N N N 14.964 37.630 19.279 -5.455 5.704 -0.247 H1 MZ6 72 # 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 MZ6 O22 C21 DOUB N N 1 MZ6 C21 C22 SING N N 2 MZ6 C21 N20 SING N N 3 MZ6 C22 C23 DOUB Y N 4 MZ6 C22 C27 SING Y N 5 MZ6 C27 C26 DOUB Y N 6 MZ6 C27 H27 SING N N 7 MZ6 C26 C25 SING Y N 8 MZ6 C26 O27 SING N N 9 MZ6 O27 HO27 SING N N 10 MZ6 C25 C24 DOUB Y N 11 MZ6 C25 H25 SING N N 12 MZ6 C24 C23 SING Y N 13 MZ6 C24 H24 SING N N 14 MZ6 C23 H23 SING N N 15 MZ6 N20 C19 SING N N 16 MZ6 N20 HN20 SING N N 17 MZ6 C19 C32 SING N N 18 MZ6 C19 C17 SING N N 19 MZ6 C19 H19 SING N N 20 MZ6 C32 C38 SING N N 21 MZ6 C32 H321 SING N N 22 MZ6 C32 H322 SING N N 23 MZ6 C38 C37 DOUB Y N 24 MZ6 C38 C33 SING Y N 25 MZ6 C37 C36 SING Y N 26 MZ6 C37 H37 SING N N 27 MZ6 C36 C35 DOUB Y N 28 MZ6 C36 H36 SING N N 29 MZ6 C35 C34 SING Y N 30 MZ6 C35 H35 SING N N 31 MZ6 C34 C33 DOUB Y N 32 MZ6 C34 H34 SING N N 33 MZ6 C33 H33 SING N N 34 MZ6 C17 C16 SING N N 35 MZ6 C17 O18 SING N N 36 MZ6 C17 H17 SING N N 37 MZ6 O18 HO18 SING N N 38 MZ6 C16 N11 SING N N 39 MZ6 C16 H161 SING N N 40 MZ6 C16 H162 SING N N 41 MZ6 N11 S8 SING N N 42 MZ6 N11 C12 SING N N 43 MZ6 C12 C13 SING N N 44 MZ6 C12 H121 SING N N 45 MZ6 C12 H122 SING N N 46 MZ6 C13 C14 SING N N 47 MZ6 C13 C15 SING N N 48 MZ6 C13 H13 SING N N 49 MZ6 C15 C18 SING N N 50 MZ6 C15 H151 SING N N 51 MZ6 C15 H152 SING N N 52 MZ6 C18 H181 SING N N 53 MZ6 C18 H182 SING N N 54 MZ6 C18 H183 SING N N 55 MZ6 C14 H141 SING N N 56 MZ6 C14 H142 SING N N 57 MZ6 C14 H143 SING N N 58 MZ6 S8 O9 DOUB N N 59 MZ6 S8 O10 DOUB N N 60 MZ6 S8 C5 SING N N 61 MZ6 C5 C4 DOUB Y N 62 MZ6 C5 C6 SING Y N 63 MZ6 C6 C7 DOUB Y N 64 MZ6 C6 H6 SING N N 65 MZ6 C7 C2 SING Y N 66 MZ6 C7 H7 SING N N 67 MZ6 C2 C3 DOUB Y N 68 MZ6 C2 N1 SING Y N 69 MZ6 C3 C4 SING Y N 70 MZ6 C3 S1 SING Y N 71 MZ6 C4 H4 SING N N 72 MZ6 N1 C1 DOUB Y N 73 MZ6 C1 S1 SING Y N 74 MZ6 C1 H1 SING N N 75 # 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 MZ6 SMILES ACDLabs 10.04 "O=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(CC(C)CC)S(=O)(=O)c3ccc4ncsc4c3" MZ6 SMILES_CANONICAL CACTVS 3.341 "CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3ccc4ncsc4c3" MZ6 SMILES CACTVS 3.341 "CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3ccc4ncsc4c3" MZ6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc4c(c3)scn4" MZ6 SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc4c(c3)scn4" MZ6 InChI InChI 1.03 "InChI=1S/C29H33N3O5S2/c1-3-20(2)17-32(39(36,37)24-12-13-25-28(16-24)38-19-30-25)18-27(34)26(14-21-8-5-4-6-9-21)31-29(35)22-10-7-11-23(33)15-22/h4-13,15-16,19-20,26-27,33-34H,3,14,17-18H2,1-2H3,(H,31,35)/t20-,26-,27+/m0/s1" MZ6 InChIKey InChI 1.03 OIOKJSPMDFSKEA-SQMFLSJESA-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 MZ6 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]-3-hydroxybenzamide" MZ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenyl-butan-2-yl]-3-hydroxy-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MZ6 "Create component" 2007-07-12 RCSB MZ6 "Modify descriptor" 2011-06-04 RCSB #