data_MZ5
# 
_chem_comp.id                                    MZ5 
_chem_comp.name                                  (2S)-N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-2-HYDROXY-3-METHYLBUTANAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H37 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                        547.730 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MZ5 
_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 
MZ5 O22  O22  O 0 1 N N N 21.433 30.084 11.956 3.418  -0.370 -1.690 O22  MZ5 1  
MZ5 C21  C21  C 0 1 N N N 21.539 28.918 12.279 3.630  0.046  -0.570 C21  MZ5 2  
MZ5 C22  C22  C 0 1 N N S 22.603 28.108 11.580 4.827  0.923  -0.306 C22  MZ5 3  
MZ5 C24  C24  C 0 1 N N N 22.253 28.062 10.082 4.357  2.330  0.068  C24  MZ5 4  
MZ5 C26  C26  C 0 1 N N N 20.868 27.465 9.850  5.565  3.186  0.451  C26  MZ5 5  
MZ5 C25  C25  C 0 1 N N N 23.309 27.300 9.275  3.642  2.963  -1.128 C25  MZ5 6  
MZ5 O23  O23  O 0 1 N N N 22.679 26.754 12.037 5.638  0.988  -1.481 O23  MZ5 7  
MZ5 N20  N20  N 0 1 N N N 20.745 28.347 13.201 2.791  -0.271 0.436  N20  MZ5 8  
MZ5 C19  C19  C 0 1 N N S 19.660 29.097 13.851 1.692  -1.212 0.205  C19  MZ5 9  
MZ5 C32  C32  C 0 1 N N N 18.403 28.219 13.783 1.818  -2.390 1.173  C32  MZ5 10 
MZ5 C38  C38  C 0 1 Y N N 17.997 27.921 12.359 3.080  -3.156 0.870  C38  MZ5 11 
MZ5 C37  C37  C 0 1 Y N N 17.536 28.942 11.534 4.238  -2.887 1.576  C37  MZ5 12 
MZ5 C36  C36  C 0 1 Y N N 17.165 28.649 10.220 5.395  -3.590 1.298  C36  MZ5 13 
MZ5 C35  C35  C 0 1 Y N N 17.231 27.350 9.711  5.395  -4.562 0.315  C35  MZ5 14 
MZ5 C34  C34  C 0 1 Y N N 17.700 26.337 10.542 4.237  -4.831 -0.390 C34  MZ5 15 
MZ5 C33  C33  C 0 1 Y N N 18.076 26.612 11.861 3.078  -4.131 -0.109 C33  MZ5 16 
MZ5 C17  C17  C 0 1 N N R 20.068 29.447 15.287 0.357  -0.502 0.437  C17  MZ5 17 
MZ5 O18  O18  O 0 1 N N N 19.975 28.322 16.161 -0.715 -1.420 0.211  O18  MZ5 18 
MZ5 C16  C16  C 0 1 N N N 19.191 30.548 15.879 0.231  0.676  -0.531 C16  MZ5 19 
MZ5 N11  N11  N 0 1 N N N 19.424 31.801 15.137 -0.986 1.432  -0.224 N11  MZ5 20 
MZ5 C12  C12  C 0 1 N N N 20.150 32.795 15.952 -1.100 2.153  1.046  C12  MZ5 21 
MZ5 C13  C13  C 0 1 N N S 21.652 32.486 15.948 -0.162 3.362  1.032  C13  MZ5 22 
MZ5 C14  C14  C 0 1 N N N 22.228 32.612 14.531 -0.628 4.357  -0.033 C14  MZ5 23 
MZ5 C15  C15  C 0 1 N N N 22.408 33.344 16.967 -0.182 4.038  2.405  C15  MZ5 24 
MZ5 C18  C18  C 0 1 N N N 22.040 34.811 16.925 0.848  5.169  2.431  C18  MZ5 25 
MZ5 S8   S8   S 0 1 N N N 18.079 32.391 14.433 -2.233 1.472  -1.314 S8   MZ5 26 
MZ5 O10  O10  O 0 1 N N N 17.317 31.287 13.940 -2.974 2.651  -1.033 O10  MZ5 27 
MZ5 O9   O9   O 0 1 N N N 18.548 33.251 13.375 -1.663 1.197  -2.586 O9   MZ5 28 
MZ5 C5   C5   C 0 1 Y N N 17.176 33.242 15.501 -3.295 0.116  -0.941 C5   MZ5 29 
MZ5 C4   C4   C 0 1 Y N N 17.321 34.636 15.750 -4.335 0.281  -0.054 C4   MZ5 30 
MZ5 C3   C3   C 0 1 Y N N 16.511 35.298 16.714 -5.174 -0.791 0.241  C3   MZ5 31 
MZ5 S1   S1   S 0 1 Y N N 16.602 36.969 17.094 -6.570 -0.928 1.305  S1   MZ5 32 
MZ5 C1   C1   C 0 1 Y N N 15.337 36.619 18.238 -6.761 -2.570 0.883  C1   MZ5 33 
MZ5 N1   N1   N 0 1 Y N N 14.923 35.336 18.306 -5.873 -2.946 0.043  N1   MZ5 34 
MZ5 C2   C2   C 0 1 Y N N 15.574 34.543 17.432 -4.966 -2.036 -0.361 C2   MZ5 35 
MZ5 C7   C7   C 0 1 Y N N 15.439 33.188 17.191 -3.893 -2.175 -1.265 C7   MZ5 36 
MZ5 C6   C6   C 0 1 Y N N 16.224 32.543 16.245 -3.085 -1.115 -1.545 C6   MZ5 37 
MZ5 H22  H22  H 0 1 N N N 23.569 28.590 11.790 5.409  0.504  0.515  H22  MZ5 38 
MZ5 H24  H24  H 0 1 N N N 22.242 29.102 9.725  3.670  2.271  0.912  H24  MZ5 39 
MZ5 H261 1H26 H 0 0 N N N 20.363 27.321 10.817 6.252  3.245  -0.393 H261 MZ5 40 
MZ5 H262 2H26 H 0 0 N N N 20.274 28.148 9.225  5.229  4.189  0.717  H262 MZ5 41 
MZ5 H263 3H26 H 0 0 N N N 20.968 26.495 9.341  6.074  2.735  1.303  H263 MZ5 42 
MZ5 H251 1H25 H 0 0 N N N 22.932 27.117 8.258  4.354  3.112  -1.940 H251 MZ5 43 
MZ5 H252 2H25 H 0 0 N N N 24.231 27.897 9.223  2.842  2.303  -1.464 H252 MZ5 44 
MZ5 H253 3H25 H 0 0 N N N 23.521 26.338 9.765  3.221  3.924  -0.833 H253 MZ5 45 
MZ5 HO23 HO23 H 0 0 N N N 22.696 26.168 11.290 5.184  1.351  -2.253 HO23 MZ5 46 
MZ5 HN20 HN20 H 0 0 N N N 20.896 27.390 13.451 2.915  0.124  1.314  HN20 MZ5 47 
MZ5 H19  H19  H 0 1 N N N 19.453 30.053 13.347 1.737  -1.577 -0.820 H19  MZ5 48 
MZ5 H321 1H32 H 0 0 N N N 18.610 27.268 14.296 1.856  -2.017 2.197  H321 MZ5 49 
MZ5 H322 2H32 H 0 0 N N N 17.579 28.765 14.265 0.957  -3.048 1.058  H322 MZ5 50 
MZ5 H37  H37  H 0 1 N N N 17.466 29.953 11.907 4.238  -2.128 2.344  H37  MZ5 51 
MZ5 H36  H36  H 0 1 N N N 16.818 29.447 9.581  6.300  -3.380 1.849  H36  MZ5 52 
MZ5 H35  H35  H 0 1 N N N 16.926 27.137 8.697  6.300  -5.110 0.098  H35  MZ5 53 
MZ5 H34  H34  H 0 1 N N N 17.774 25.328 10.165 4.237  -5.590 -1.159 H34  MZ5 54 
MZ5 H33  H33  H 0 1 N N N 18.428 25.814 12.498 2.173  -4.344 -0.658 H33  MZ5 55 
MZ5 H17  H17  H 0 1 N N N 21.112 29.787 15.214 0.312  -0.136 1.462  H17  MZ5 56 
MZ5 HO18 HO18 H 0 0 N N N 19.954 27.523 15.648 -0.738 -1.786 -0.683 HO18 MZ5 57 
MZ5 H161 1H16 H 0 0 N N N 18.132 30.261 15.796 1.099  1.327  -0.426 H161 MZ5 58 
MZ5 H162 2H16 H 0 0 N N N 19.444 30.693 16.940 0.178  0.303  -1.554 H162 MZ5 59 
MZ5 H121 1H12 H 0 0 N N N 19.985 33.798 15.532 -2.127 2.492  1.181  H121 MZ5 60 
MZ5 H122 2H12 H 0 0 N N N 19.777 32.754 16.986 -0.826 1.490  1.866  H122 MZ5 61 
MZ5 H13  H13  H 0 1 N N N 21.789 31.441 16.264 0.851  3.033  0.804  H13  MZ5 62 
MZ5 H141 1H14 H 0 0 N N N 21.405 32.642 13.802 -1.641 4.686  0.196  H141 MZ5 63 
MZ5 H142 2H14 H 0 0 N N N 22.818 33.537 14.456 0.041  5.218  -0.042 H142 MZ5 64 
MZ5 H143 3H14 H 0 0 N N N 22.874 31.747 14.320 -0.614 3.875  -1.010 H143 MZ5 65 
MZ5 H151 1H15 H 0 0 N N N 22.175 32.963 17.972 -1.174 4.445  2.595  H151 MZ5 66 
MZ5 H152 2H15 H 0 0 N N N 23.477 33.273 16.718 0.064  3.306  3.174  H152 MZ5 67 
MZ5 H181 1H18 H 0 0 N N N 21.951 35.197 17.951 0.602  5.902  1.661  H181 MZ5 68 
MZ5 H182 2H18 H 0 0 N N N 22.822 35.370 16.390 0.834  5.651  3.408  H182 MZ5 69 
MZ5 H183 3H18 H 0 0 N N N 21.080 34.933 16.403 1.841  4.762  2.240  H183 MZ5 70 
MZ5 H4   H4   H 0 1 N N N 18.058 35.200 15.198 -4.499 1.241  0.414  H4   MZ5 71 
MZ5 H1   H1   H 0 1 N N N 14.906 37.389 18.861 -7.536 -3.213 1.276  H1   MZ5 72 
MZ5 H7   H7   H 0 1 N N N 14.709 32.621 17.749 -3.712 -3.128 -1.741 H7   MZ5 73 
MZ5 H6   H6   H 0 1 N N N 16.096 31.483 16.082 -2.270 -1.235 -2.243 H6   MZ5 74 
# 
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 
MZ5 O22 C21  DOUB N N 1  
MZ5 C21 C22  SING N N 2  
MZ5 C21 N20  SING N N 3  
MZ5 C22 C24  SING N N 4  
MZ5 C22 O23  SING N N 5  
MZ5 C22 H22  SING N N 6  
MZ5 C24 C25  SING N N 7  
MZ5 C24 C26  SING N N 8  
MZ5 C24 H24  SING N N 9  
MZ5 C26 H261 SING N N 10 
MZ5 C26 H262 SING N N 11 
MZ5 C26 H263 SING N N 12 
MZ5 C25 H251 SING N N 13 
MZ5 C25 H252 SING N N 14 
MZ5 C25 H253 SING N N 15 
MZ5 O23 HO23 SING N N 16 
MZ5 N20 C19  SING N N 17 
MZ5 N20 HN20 SING N N 18 
MZ5 C19 C32  SING N N 19 
MZ5 C19 C17  SING N N 20 
MZ5 C19 H19  SING N N 21 
MZ5 C32 C38  SING N N 22 
MZ5 C32 H321 SING N N 23 
MZ5 C32 H322 SING N N 24 
MZ5 C38 C37  DOUB Y N 25 
MZ5 C38 C33  SING Y N 26 
MZ5 C37 C36  SING Y N 27 
MZ5 C37 H37  SING N N 28 
MZ5 C36 C35  DOUB Y N 29 
MZ5 C36 H36  SING N N 30 
MZ5 C35 C34  SING Y N 31 
MZ5 C35 H35  SING N N 32 
MZ5 C34 C33  DOUB Y N 33 
MZ5 C34 H34  SING N N 34 
MZ5 C33 H33  SING N N 35 
MZ5 C17 C16  SING N N 36 
MZ5 C17 O18  SING N N 37 
MZ5 C17 H17  SING N N 38 
MZ5 O18 HO18 SING N N 39 
MZ5 C16 N11  SING N N 40 
MZ5 C16 H161 SING N N 41 
MZ5 C16 H162 SING N N 42 
MZ5 N11 S8   SING N N 43 
MZ5 N11 C12  SING N N 44 
MZ5 C12 C13  SING N N 45 
MZ5 C12 H121 SING N N 46 
MZ5 C12 H122 SING N N 47 
MZ5 C13 C14  SING N N 48 
MZ5 C13 C15  SING N N 49 
MZ5 C13 H13  SING N N 50 
MZ5 C14 H141 SING N N 51 
MZ5 C14 H142 SING N N 52 
MZ5 C14 H143 SING N N 53 
MZ5 C15 C18  SING N N 54 
MZ5 C15 H151 SING N N 55 
MZ5 C15 H152 SING N N 56 
MZ5 C18 H181 SING N N 57 
MZ5 C18 H182 SING N N 58 
MZ5 C18 H183 SING N N 59 
MZ5 S8  O9   DOUB N N 60 
MZ5 S8  O10  DOUB N N 61 
MZ5 S8  C5   SING N N 62 
MZ5 C5  C4   DOUB Y N 63 
MZ5 C5  C6   SING Y N 64 
MZ5 C4  C3   SING Y N 65 
MZ5 C4  H4   SING N N 66 
MZ5 C3  S1   SING Y N 67 
MZ5 C3  C2   DOUB Y N 68 
MZ5 S1  C1   SING Y N 69 
MZ5 C1  N1   DOUB Y N 70 
MZ5 C1  H1   SING N N 71 
MZ5 N1  C2   SING Y N 72 
MZ5 C2  C7   SING Y N 73 
MZ5 C7  C6   DOUB Y N 74 
MZ5 C7  H7   SING N N 75 
MZ5 C6  H6   SING N N 76 
# 
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 
MZ5 SMILES           ACDLabs              10.04 O=C(NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)C(O)C(C)C 
MZ5 InChI            InChI                1.02b 
InChI=1/C27H37N3O5S2/c1-5-19(4)15-30(37(34,35)21-11-12-22-25(14-21)36-17-28-22)16-24(31)23(13-20-9-7-6-8-10-20)29-27(33)26(32)18(2)3/h6-12,14,17-19,23-24,26,31-32H,5,13,15-16H2,1-4H3,(H,29,33)/t19-,23-,24+,26-/m0/s1/f/h29H 
MZ5 InChIKey         InChI                1.02b FGPQFSNHIAFDDH-BCOQVPLIDN 
MZ5 SMILES_CANONICAL CACTVS               3.341 CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2 
MZ5 SMILES           CACTVS               3.341 CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2 
MZ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)O)O)S(=O)(=O)c2ccc3c(c2)scn3 
MZ5 SMILES           "OpenEye OEToolkits" 1.5.0 CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)C(C(C)C)O)O)S(=O)(=O)c2ccc3c(c2)scn3 
# 
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 
MZ5 "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-N-[(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]-2-hydroxy-3-methylbutanamide      
MZ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenyl-butan-2-yl]-2-hydroxy-3-methyl-butanamide 
# 
