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                    2008-10-14 
_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 InChI            InChI                1.02b 
InChI=1/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/f/h30H 
MZ8 InChIKey         InChI                1.02b MQZZULHKSPXDHA-BOZDQHNTDM 
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 
# 
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 
# 
