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                    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                        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 InChI            InChI                1.02b 
InChI=1/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/f/h31H 
MZ6 InChIKey         InChI                1.02b OIOKJSPMDFSKEA-CQXVLMPWDQ 
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 
# 
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 
# 
