data_MZ8 # _chem_comp.id MZ8 _chem_comp.name "N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-3-HYDROXYBENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H31 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 553.693 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MZ8 _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 MZ8 O9 O9 O 0 1 N N N 18.721 33.481 13.778 -1.608 1.628 -1.675 O9 MZ8 1 MZ8 S8 S8 S 0 1 N N N 18.219 32.664 14.835 -2.551 1.697 -0.614 S8 MZ8 2 MZ8 O10 O10 O 0 1 N N N 17.444 31.589 14.284 -3.219 2.895 -0.245 O10 MZ8 3 MZ8 C5 C5 C 0 1 Y N N 17.336 33.540 15.898 -3.808 0.521 -0.988 C5 MZ8 4 MZ8 C4 C4 C 0 1 Y N N 17.488 34.922 16.148 -5.097 0.730 -0.553 C4 MZ8 5 MZ8 C3 C3 C 0 1 Y N N 16.706 35.605 17.111 -6.091 -0.200 -0.849 C3 MZ8 6 MZ8 S1 S1 S 0 1 Y N N 16.807 37.267 17.497 -7.807 -0.246 -0.458 S1 MZ8 7 MZ8 C1 C1 C 0 1 Y N N 15.542 36.976 18.652 -7.980 -1.733 -1.277 C1 MZ8 8 MZ8 N1 N1 N 0 1 Y N N 15.112 35.696 18.727 -6.869 -2.125 -1.776 N1 MZ8 9 MZ8 C2 C2 C 0 1 Y N N 15.757 34.886 17.846 -5.786 -1.347 -1.589 C2 MZ8 10 MZ8 C7 C7 C 0 1 Y N N 15.595 33.526 17.609 -4.457 -1.535 -2.021 C7 MZ8 11 MZ8 C6 C6 C 0 1 Y N N 16.359 32.869 16.645 -3.499 -0.613 -1.727 C6 MZ8 12 MZ8 N11 N11 N 0 1 N N N 19.546 32.028 15.533 -1.767 1.161 0.744 N11 MZ8 13 MZ8 C12 C12 C 0 1 N N N 20.305 33.009 16.346 -2.164 1.660 2.063 C12 MZ8 14 MZ8 C13 C13 C 0 1 N N N 21.800 32.663 16.362 -2.738 0.508 2.891 C13 MZ8 15 MZ8 C14 C14 C 0 1 N N N 22.414 32.617 14.963 -3.081 1.011 4.295 C14 MZ8 16 MZ8 C15 C15 C 0 1 N N N 22.530 33.643 17.274 -4.004 -0.024 2.217 C15 MZ8 17 MZ8 C16 C16 C 0 1 N N N 19.278 30.763 16.253 -0.677 0.190 0.625 C16 MZ8 18 MZ8 C17 C17 C 0 1 N N R 20.094 29.605 15.672 0.662 0.928 0.587 C17 MZ8 19 MZ8 O18 O18 O 0 1 N N N 20.018 28.452 16.529 0.878 1.588 1.836 O18 MZ8 20 MZ8 C19 C19 C 0 1 N N S 19.619 29.271 14.268 1.790 -0.075 0.338 C19 MZ8 21 MZ8 C32 C32 C 0 1 N N N 18.303 28.478 14.200 1.891 -1.035 1.526 C32 MZ8 22 MZ8 C38 C38 C 0 1 Y N N 17.943 28.156 12.756 2.918 -2.097 1.228 C38 MZ8 23 MZ8 C33 C33 C 0 1 Y N N 17.981 26.829 12.309 2.538 -3.269 0.602 C33 MZ8 24 MZ8 C34 C34 C 0 1 Y N N 17.678 26.518 10.993 3.480 -4.243 0.329 C34 MZ8 25 MZ8 C35 C35 C 0 1 Y N N 17.323 27.523 10.102 4.802 -4.045 0.681 C35 MZ8 26 MZ8 C36 C36 C 0 1 Y N N 17.285 28.845 10.534 5.182 -2.872 1.306 C36 MZ8 27 MZ8 C37 C37 C 0 1 Y N N 17.592 29.158 11.860 4.240 -1.896 1.575 C37 MZ8 28 MZ8 N20 N20 N 0 1 N N N 20.560 28.409 13.566 3.057 0.644 0.183 N20 MZ8 29 MZ8 C21 C21 C 0 1 N N N 21.416 28.806 12.632 4.066 0.088 -0.517 C21 MZ8 30 MZ8 O22 O22 O 0 1 N N N 21.577 29.959 12.254 3.924 -1.010 -1.020 O22 MZ8 31 MZ8 C22 C22 C 0 1 Y N N 22.182 27.733 11.932 5.345 0.814 -0.674 C22 MZ8 32 MZ8 C23 C23 C 0 1 Y N N 21.470 26.608 11.500 5.510 2.074 -0.098 C23 MZ8 33 MZ8 C24 C24 C 0 1 Y N N 22.102 25.575 10.809 6.705 2.748 -0.246 C24 MZ8 34 MZ8 C25 C25 C 0 1 Y N N 23.454 25.683 10.521 7.741 2.179 -0.963 C25 MZ8 35 MZ8 C26 C26 C 0 1 Y N N 24.151 26.819 10.933 7.586 0.925 -1.540 C26 MZ8 36 MZ8 O27 O27 O 0 1 N N N 25.473 26.922 10.660 8.607 0.371 -2.244 O27 MZ8 37 MZ8 C27 C27 C 0 1 Y N N 23.526 27.844 11.634 6.393 0.238 -1.393 C27 MZ8 38 MZ8 H4 H4 H 0 1 N N N 18.225 35.476 15.586 -5.338 1.615 0.019 H4 MZ8 39 MZ8 H1 H1 H 0 1 N N N 15.128 37.762 19.267 -8.910 -2.275 -1.364 H1 MZ8 40 MZ8 H7 H7 H 0 1 N N N 14.866 32.970 18.180 -4.198 -2.414 -2.593 H7 MZ8 41 MZ8 H6 H6 H 0 1 N N N 16.193 31.816 16.470 -2.487 -0.768 -2.068 H6 MZ8 42 MZ8 H121 1H12 H 0 0 N N N 20.174 34.012 15.913 -1.294 2.075 2.572 H121 MZ8 43 MZ8 H122 2H12 H 0 0 N N N 19.925 32.982 17.378 -2.921 2.435 1.946 H122 MZ8 44 MZ8 H13 H13 H 0 1 N N N 21.914 31.644 16.760 -2.001 -0.291 2.962 H13 MZ8 45 MZ8 H141 1H14 H 0 0 N N N 21.612 32.606 14.210 -3.819 1.811 4.224 H141 MZ8 46 MZ8 H142 2H14 H 0 0 N N N 23.047 33.504 14.811 -3.490 0.191 4.885 H142 MZ8 47 MZ8 H143 3H14 H 0 0 N N N 23.025 31.708 14.861 -2.179 1.390 4.775 H143 MZ8 48 MZ8 H151 1H15 H 0 0 N N N 22.706 33.173 18.253 -4.705 0.797 2.061 H151 MZ8 49 MZ8 H152 2H15 H 0 0 N N N 23.494 33.917 16.821 -3.745 -0.467 1.255 H152 MZ8 50 MZ8 H153 3H15 H 0 0 N N N 21.917 34.546 17.407 -4.465 -0.779 2.853 H153 MZ8 51 MZ8 H161 1H16 H 0 0 N N N 19.549 30.893 17.311 -0.697 -0.484 1.482 H161 MZ8 52 MZ8 H162 2H16 H 0 0 N N N 18.210 30.523 16.146 -0.802 -0.385 -0.293 H162 MZ8 53 MZ8 H17 H17 H 0 1 N N N 21.147 29.916 15.612 0.648 1.665 -0.216 H17 MZ8 54 MZ8 HO18 HO18 H 0 0 N N N 20.001 27.664 15.999 0.902 0.991 2.597 HO18 MZ8 55 MZ8 H19 H19 H 0 1 N N N 19.503 30.269 13.821 1.580 -0.641 -0.569 H19 MZ8 56 MZ8 H321 1H32 H 0 0 N N N 18.421 27.538 14.759 2.188 -0.481 2.416 H321 MZ8 57 MZ8 H322 2H32 H 0 0 N N N 17.499 29.087 14.638 0.922 -1.504 1.696 H322 MZ8 58 MZ8 H33 H33 H 0 1 N N N 18.249 26.041 12.997 1.505 -3.424 0.327 H33 MZ8 59 MZ8 H34 H34 H 0 1 N N N 17.718 25.492 10.659 3.183 -5.160 -0.159 H34 MZ8 60 MZ8 H35 H35 H 0 1 N N N 17.078 27.279 9.079 5.538 -4.806 0.468 H35 MZ8 61 MZ8 H36 H36 H 0 1 N N N 17.018 29.631 9.843 6.214 -2.717 1.582 H36 MZ8 62 MZ8 H37 H37 H 0 1 N N N 17.556 30.185 12.191 4.538 -0.978 2.060 H37 MZ8 63 MZ8 HN20 HN20 H 0 0 N N N 20.561 27.439 13.807 3.170 1.520 0.584 HN20 MZ8 64 MZ8 H23 H23 H 0 1 N N N 20.412 26.539 11.706 4.703 2.522 0.463 H23 MZ8 65 MZ8 H24 H24 H 0 1 N N N 21.546 24.702 10.502 6.832 3.724 0.200 H24 MZ8 66 MZ8 H25 H25 H 0 1 N N N 23.962 24.896 9.983 8.674 2.711 -1.076 H25 MZ8 67 MZ8 HO27 HO27 H 0 0 N N N 25.602 26.946 9.719 9.207 -0.167 -1.709 HO27 MZ8 68 MZ8 H27 H27 H 0 1 N N N 24.084 28.716 11.942 6.272 -0.739 -1.838 H27 MZ8 69 # 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 MZ8 O9 S8 DOUB N N 1 MZ8 S8 O10 DOUB N N 2 MZ8 S8 N11 SING N N 3 MZ8 S8 C5 SING N N 4 MZ8 C5 C4 DOUB Y N 5 MZ8 C5 C6 SING Y N 6 MZ8 C4 C3 SING Y N 7 MZ8 C4 H4 SING N N 8 MZ8 C3 S1 SING Y N 9 MZ8 C3 C2 DOUB Y N 10 MZ8 S1 C1 SING Y N 11 MZ8 C1 N1 DOUB Y N 12 MZ8 C1 H1 SING N N 13 MZ8 N1 C2 SING Y N 14 MZ8 C2 C7 SING Y N 15 MZ8 C7 C6 DOUB Y N 16 MZ8 C7 H7 SING N N 17 MZ8 C6 H6 SING N N 18 MZ8 N11 C16 SING N N 19 MZ8 N11 C12 SING N N 20 MZ8 C12 C13 SING N N 21 MZ8 C12 H121 SING N N 22 MZ8 C12 H122 SING N N 23 MZ8 C13 C14 SING N N 24 MZ8 C13 C15 SING N N 25 MZ8 C13 H13 SING N N 26 MZ8 C14 H141 SING N N 27 MZ8 C14 H142 SING N N 28 MZ8 C14 H143 SING N N 29 MZ8 C15 H151 SING N N 30 MZ8 C15 H152 SING N N 31 MZ8 C15 H153 SING N N 32 MZ8 C16 C17 SING N N 33 MZ8 C16 H161 SING N N 34 MZ8 C16 H162 SING N N 35 MZ8 C17 C19 SING N N 36 MZ8 C17 O18 SING N N 37 MZ8 C17 H17 SING N N 38 MZ8 O18 HO18 SING N N 39 MZ8 C19 N20 SING N N 40 MZ8 C19 C32 SING N N 41 MZ8 C19 H19 SING N N 42 MZ8 C32 C38 SING N N 43 MZ8 C32 H321 SING N N 44 MZ8 C32 H322 SING N N 45 MZ8 C38 C37 DOUB Y N 46 MZ8 C38 C33 SING Y N 47 MZ8 C33 C34 DOUB Y N 48 MZ8 C33 H33 SING N N 49 MZ8 C34 C35 SING Y N 50 MZ8 C34 H34 SING N N 51 MZ8 C35 C36 DOUB Y N 52 MZ8 C35 H35 SING N N 53 MZ8 C36 C37 SING Y N 54 MZ8 C36 H36 SING N N 55 MZ8 C37 H37 SING N N 56 MZ8 N20 C21 SING N N 57 MZ8 N20 HN20 SING N N 58 MZ8 C21 C22 SING N N 59 MZ8 C21 O22 DOUB N N 60 MZ8 C22 C23 DOUB Y N 61 MZ8 C22 C27 SING Y N 62 MZ8 C23 C24 SING Y N 63 MZ8 C23 H23 SING N N 64 MZ8 C24 C25 DOUB Y N 65 MZ8 C24 H24 SING N N 66 MZ8 C25 C26 SING Y N 67 MZ8 C25 H25 SING N N 68 MZ8 C26 O27 SING N N 69 MZ8 C26 C27 DOUB Y N 70 MZ8 O27 HO27 SING N N 71 MZ8 C27 H27 SING N N 72 # 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 MZ8 SMILES ACDLabs 10.04 "O=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4ncsc4c3" MZ8 SMILES_CANONICAL CACTVS 3.341 "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3ccc4ncsc4c3" MZ8 SMILES CACTVS 3.341 "CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3ccc4ncsc4c3" MZ8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc4c(c3)scn4" MZ8 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc4c(c3)scn4" MZ8 InChI InChI 1.03 "InChI=1S/C28H31N3O5S2/c1-19(2)16-31(38(35,36)23-11-12-24-27(15-23)37-18-29-24)17-26(33)25(13-20-7-4-3-5-8-20)30-28(34)21-9-6-10-22(32)14-21/h3-12,14-15,18-19,25-26,32-33H,13,16-17H2,1-2H3,(H,30,34)/t25-,26+/m0/s1" MZ8 InChIKey InChI 1.03 MQZZULHKSPXDHA-IZZNHLLZSA-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 MZ8 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-hydroxybenzamide" MZ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S,3R)-4-(1,3-benzothiazol-6-ylsulfonyl-(2-methylpropyl)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 MZ8 "Create component" 2007-07-12 RCSB MZ8 "Modify descriptor" 2011-06-04 RCSB #