data_MZ7
# 
_chem_comp.id                                    MZ7 
_chem_comp.name                                  N~2~-ACETYL-N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(PENTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-L-VALINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H40 N4 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                        588.782 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MZ7 
_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 
MZ7 O9   O9   O 0 1 N N N 18.624 33.256 13.597 1.484  -2.345 0.595  O9   MZ7 1  
MZ7 S8   S8   S 0 1 N N N 18.146 32.448 14.671 2.493  -1.475 1.089  S8   MZ7 2  
MZ7 O10  O10  O 0 1 N N N 17.400 31.325 14.164 3.127  -1.656 2.347  O10  MZ7 3  
MZ7 C5   C5   C 0 1 Y N N 17.208 33.297 15.680 3.777  -1.466 -0.119 C5   MZ7 4  
MZ7 C6   C6   C 0 1 Y N N 16.222 32.610 16.383 3.490  -1.789 -1.438 C6   MZ7 5  
MZ7 C7   C7   C 0 1 Y N N 15.393 33.271 17.286 4.469  -1.787 -2.384 C7   MZ7 6  
MZ7 C4   C4   C 0 1 Y N N 17.337 34.676 15.910 5.062  -1.134 0.247  C4   MZ7 7  
MZ7 C3   C3   C 0 1 Y N N 16.490 35.351 16.807 6.076  -1.127 -0.708 C3   MZ7 8  
MZ7 C2   C2   C 0 1 Y N N 15.520 34.635 17.503 5.795  -1.457 -2.039 C2   MZ7 9  
MZ7 N1   N1   N 0 1 Y N N 14.843 35.460 18.342 6.896  -1.396 -2.812 N1   MZ7 10 
MZ7 S1   S1   S 0 1 Y N N 16.566 37.022 17.135 7.794  -0.758 -0.590 S1   MZ7 11 
MZ7 C1   C1   C 0 1 Y N N 15.263 36.747 18.253 8.000  -1.067 -2.256 C1   MZ7 12 
MZ7 N11  N11  N 0 1 N N N 19.428 31.830 15.436 1.832  0.043  1.112  N11  MZ7 13 
MZ7 C12  C12  C 0 1 N N N 20.093 32.804 16.314 2.373  1.064  2.012  C12  MZ7 14 
MZ7 C13  C13  C 0 1 N N N 21.597 32.509 16.367 3.395  1.918  1.258  C13  MZ7 15 
MZ7 C14  C14  C 0 1 N N N 22.343 33.649 17.067 3.960  2.984  2.198  C14  MZ7 16 
MZ7 C15  C15  C 0 1 N N N 22.290 35.028 16.401 4.982  3.838  1.445  C15  MZ7 17 
MZ7 C18  C18  C 0 1 N N N 22.711 34.997 14.946 5.548  4.905  2.385  C18  MZ7 18 
MZ7 C16  C16  C 0 1 N N N 19.140 30.537 16.096 0.705  0.364  0.233  C16  MZ7 19 
MZ7 C17  C17  C 0 1 N N R 20.051 29.454 15.508 -0.608 0.177  0.997  C17  MZ7 20 
MZ7 O18  O18  O 0 1 N N N 20.053 28.348 16.418 -0.677 1.126  2.063  O18  MZ7 21 
MZ7 C19  C19  C 0 1 N N S 19.650 29.006 14.092 -1.786 0.392  0.045  C19  MZ7 22 
MZ7 N20  N20  N 0 1 N N N 20.712 28.239 13.459 -3.039 0.097  0.745  N20  MZ7 23 
MZ7 C21  C21  C 0 1 N N N 21.493 28.633 12.447 -4.129 -0.277 0.047  C21  MZ7 24 
MZ7 O22  O22  O 0 1 N N N 21.483 29.726 11.915 -4.074 -0.369 -1.161 O22  MZ7 25 
MZ7 C22  C22  C 0 1 N N S 22.438 27.566 11.958 -5.418 -0.581 0.767  C22  MZ7 26 
MZ7 C23  C23  C 0 1 N N N 23.842 28.073 11.699 -5.194 -1.733 1.748  C23  MZ7 27 
MZ7 C25  C25  C 0 1 N N N 24.772 26.932 11.263 -6.503 -2.042 2.480  C25  MZ7 28 
MZ7 C24  C24  C 0 1 N N N 24.363 28.767 12.948 -4.734 -2.974 0.981  C24  MZ7 29 
MZ7 N26  N26  N 0 1 N N N 21.930 26.871 10.787 -6.444 -0.961 -0.207 N26  MZ7 30 
MZ7 C27  C27  C 0 1 N N N 21.685 25.563 10.805 -7.748 -0.793 0.087  C27  MZ7 31 
MZ7 O28  O28  O 0 1 N N N 21.835 24.859 11.805 -8.073 -0.326 1.159  O28  MZ7 32 
MZ7 C29  C29  C 0 1 N N N 21.218 25.019 9.488  -8.804 -1.184 -0.915 C29  MZ7 33 
MZ7 C32  C32  C 0 1 N N N 18.361 28.181 14.061 -1.799 1.846  -0.432 C32  MZ7 34 
MZ7 C38  C38  C 0 1 Y N N 17.999 27.808 12.643 -2.884 2.027  -1.462 C38  MZ7 35 
MZ7 C33  C33  C 0 1 Y N N 18.231 26.515 12.185 -2.606 1.827  -2.801 C33  MZ7 36 
MZ7 C34  C34  C 0 1 Y N N 17.923 26.167 10.873 -3.601 1.993  -3.746 C34  MZ7 37 
MZ7 C35  C35  C 0 1 Y N N 17.364 27.107 10.022 -4.874 2.359  -3.352 C35  MZ7 38 
MZ7 C36  C36  C 0 1 Y N N 17.122 28.399 10.472 -5.153 2.559  -2.012 C36  MZ7 39 
MZ7 C37  C37  C 0 1 Y N N 17.439 28.745 11.783 -4.159 2.388  -1.067 C37  MZ7 40 
MZ7 H6   H6   H 0 1 N N N 16.098 31.549 16.226 2.479  -2.044 -1.717 H6   MZ7 41 
MZ7 H7   H7   H 0 1 N N N 14.641 32.714 17.825 4.228  -2.041 -3.406 H7   MZ7 42 
MZ7 H4   H4   H 0 1 N N N 18.103 35.230 15.387 5.283  -0.879 1.273  H4   MZ7 43 
MZ7 H1   H1   H 0 1 N N N 14.820 37.543 18.834 8.943  -0.987 -2.777 H1   MZ7 44 
MZ7 H121 1H12 H 0 0 N N N 19.933 33.819 15.921 1.563  1.699  2.371  H121 MZ7 45 
MZ7 H122 2H12 H 0 0 N N N 19.671 32.729 17.327 2.858  0.581  2.860  H122 MZ7 46 
MZ7 H131 1H13 H 0 0 N N N 21.762 31.575 16.924 4.205  1.283  0.900  H131 MZ7 47 
MZ7 H132 2H13 H 0 0 N N N 21.978 32.412 15.339 2.910  2.401  0.410  H132 MZ7 48 
MZ7 H141 1H14 H 0 0 N N N 21.900 33.757 18.068 3.150  3.619  2.557  H141 MZ7 49 
MZ7 H142 2H14 H 0 0 N N N 23.403 33.357 17.046 4.446  2.501  3.046  H142 MZ7 50 
MZ7 H151 1H15 H 0 0 N N N 21.256 35.399 16.454 5.792  3.203  1.086  H151 MZ7 51 
MZ7 H152 2H15 H 0 0 N N N 22.994 35.682 16.936 4.497  4.322  0.597  H152 MZ7 52 
MZ7 H181 1H18 H 0 0 N N N 21.817 34.989 14.305 6.276  5.513  1.848  H181 MZ7 53 
MZ7 H182 2H18 H 0 0 N N N 23.316 35.888 14.721 4.738  5.540  2.743  H182 MZ7 54 
MZ7 H183 3H18 H 0 0 N N N 23.306 34.091 14.756 6.033  4.421  3.233  H183 MZ7 55 
MZ7 H161 1H16 H 0 0 N N N 19.325 30.626 17.177 0.787  1.399  -0.100 H161 MZ7 56 
MZ7 H162 2H16 H 0 0 N N N 18.088 30.264 15.928 0.719  -0.298 -0.633 H162 MZ7 57 
MZ7 H17  H17  H 0 1 N N N 21.060 29.876 15.391 -0.650 -0.832 1.405  H17  MZ7 58 
MZ7 HO18 HO18 H 0 0 N N N 20.053 27.534 15.928 -0.645 2.048  1.772  HO18 MZ7 59 
MZ7 H19  H19  H 0 1 N N N 19.472 29.937 13.533 -1.685 -0.271 -0.814 H19  MZ7 60 
MZ7 HN20 HN20 H 0 0 N N N 20.875 27.320 13.818 -3.084 0.170  1.711  HN20 MZ7 61 
MZ7 H22  H22  H 0 1 N N N 22.502 26.847 12.788 -5.746 0.303  1.314  H22  MZ7 62 
MZ7 H23  H23  H 0 1 N N N 23.817 28.798 10.872 -4.431 -1.450 2.473  H23  MZ7 63 
MZ7 H251 1H25 H 0 0 N N N 24.994 27.029 10.190 -7.266 -2.325 1.755  H251 MZ7 64 
MZ7 H252 2H25 H 0 0 N N N 25.709 26.983 11.838 -6.343 -2.862 3.179  H252 MZ7 65 
MZ7 H253 3H25 H 0 0 N N N 24.279 25.966 11.449 -6.830 -1.157 3.026  H253 MZ7 66 
MZ7 H241 1H24 H 0 0 N N N 24.489 28.028 13.753 -3.802 -2.755 0.460  H241 MZ7 67 
MZ7 H242 2H24 H 0 0 N N N 25.332 29.238 12.728 -4.575 -3.795 1.680  H242 MZ7 68 
MZ7 H243 3H24 H 0 0 N N N 23.645 29.537 13.266 -5.498 -3.257 0.256  H243 MZ7 69 
MZ7 HN26 HN26 H 0 0 N N N 21.761 27.388 9.948  -6.185 -1.334 -1.064 HN26 MZ7 70 
MZ7 H291 1H29 H 0 0 N N N 21.104 25.844 8.770  -8.719 -2.248 -1.135 H291 MZ7 71 
MZ7 H292 2H29 H 0 0 N N N 21.957 24.300 9.106  -9.791 -0.975 -0.502 H292 MZ7 72 
MZ7 H293 3H29 H 0 0 N N N 20.250 24.514 9.623  -8.665 -0.611 -1.831 H293 MZ7 73 
MZ7 H321 1H32 H 0 0 N N N 18.509 27.262 14.647 -1.989 2.504  0.416  H321 MZ7 74 
MZ7 H322 2H32 H 0 0 N N N 17.545 28.783 14.488 -0.834 2.091  -0.874 H322 MZ7 75 
MZ7 H33  H33  H 0 1 N N N 18.653 25.777 12.851 -1.611 1.541  -3.109 H33  MZ7 76 
MZ7 H34  H34  H 0 1 N N N 18.119 25.166 10.519 -3.383 1.838  -4.792 H34  MZ7 77 
MZ7 H35  H35  H 0 1 N N N 17.116 26.835 9.007  -5.652 2.490  -4.090 H35  MZ7 78 
MZ7 H36  H36  H 0 1 N N N 16.690 29.132 9.807  -6.147 2.845  -1.704 H36  MZ7 79 
MZ7 H37  H37  H 0 1 N N N 17.248 29.748 12.134 -4.377 2.540  -0.020 H37  MZ7 80 
# 
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 
MZ7 O9  S8   DOUB N N 1  
MZ7 S8  O10  DOUB N N 2  
MZ7 S8  N11  SING N N 3  
MZ7 S8  C5   SING N N 4  
MZ7 C5  C4   DOUB Y N 5  
MZ7 C5  C6   SING Y N 6  
MZ7 C6  C7   DOUB Y N 7  
MZ7 C6  H6   SING N N 8  
MZ7 C7  C2   SING Y N 9  
MZ7 C7  H7   SING N N 10 
MZ7 C4  C3   SING Y N 11 
MZ7 C4  H4   SING N N 12 
MZ7 C3  S1   SING Y N 13 
MZ7 C3  C2   DOUB Y N 14 
MZ7 C2  N1   SING Y N 15 
MZ7 N1  C1   DOUB Y N 16 
MZ7 S1  C1   SING Y N 17 
MZ7 C1  H1   SING N N 18 
MZ7 N11 C16  SING N N 19 
MZ7 N11 C12  SING N N 20 
MZ7 C12 C13  SING N N 21 
MZ7 C12 H121 SING N N 22 
MZ7 C12 H122 SING N N 23 
MZ7 C13 C14  SING N N 24 
MZ7 C13 H131 SING N N 25 
MZ7 C13 H132 SING N N 26 
MZ7 C14 C15  SING N N 27 
MZ7 C14 H141 SING N N 28 
MZ7 C14 H142 SING N N 29 
MZ7 C15 C18  SING N N 30 
MZ7 C15 H151 SING N N 31 
MZ7 C15 H152 SING N N 32 
MZ7 C18 H181 SING N N 33 
MZ7 C18 H182 SING N N 34 
MZ7 C18 H183 SING N N 35 
MZ7 C16 C17  SING N N 36 
MZ7 C16 H161 SING N N 37 
MZ7 C16 H162 SING N N 38 
MZ7 C17 C19  SING N N 39 
MZ7 C17 O18  SING N N 40 
MZ7 C17 H17  SING N N 41 
MZ7 O18 HO18 SING N N 42 
MZ7 C19 N20  SING N N 43 
MZ7 C19 C32  SING N N 44 
MZ7 C19 H19  SING N N 45 
MZ7 N20 C21  SING N N 46 
MZ7 N20 HN20 SING N N 47 
MZ7 C21 O22  DOUB N N 48 
MZ7 C21 C22  SING N N 49 
MZ7 C22 N26  SING N N 50 
MZ7 C22 C23  SING N N 51 
MZ7 C22 H22  SING N N 52 
MZ7 C23 C25  SING N N 53 
MZ7 C23 C24  SING N N 54 
MZ7 C23 H23  SING N N 55 
MZ7 C25 H251 SING N N 56 
MZ7 C25 H252 SING N N 57 
MZ7 C25 H253 SING N N 58 
MZ7 C24 H241 SING N N 59 
MZ7 C24 H242 SING N N 60 
MZ7 C24 H243 SING N N 61 
MZ7 N26 C27  SING N N 62 
MZ7 N26 HN26 SING N N 63 
MZ7 C27 C29  SING N N 64 
MZ7 C27 O28  DOUB N N 65 
MZ7 C29 H291 SING N N 66 
MZ7 C29 H292 SING N N 67 
MZ7 C29 H293 SING N N 68 
MZ7 C32 C38  SING N N 69 
MZ7 C32 H321 SING N N 70 
MZ7 C32 H322 SING N N 71 
MZ7 C38 C37  DOUB Y N 72 
MZ7 C38 C33  SING Y N 73 
MZ7 C33 C34  DOUB Y N 74 
MZ7 C33 H33  SING N N 75 
MZ7 C34 C35  SING Y N 76 
MZ7 C34 H34  SING N N 77 
MZ7 C35 C36  DOUB Y N 78 
MZ7 C35 H35  SING N N 79 
MZ7 C36 C37  SING Y N 80 
MZ7 C36 H36  SING N N 81 
MZ7 C37 H37  SING N N 82 
# 
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 
MZ7 SMILES           ACDLabs              10.04 O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCCCC)S(=O)(=O)c2ccc3ncsc3c2)C(C)C)C 
MZ7 InChI            InChI                1.02b 
InChI=1/C29H40N4O5S2/c1-5-6-10-15-33(40(37,38)23-13-14-24-27(17-23)39-19-30-24)18-26(35)25(16-22-11-8-7-9-12-22)32-29(36)28(20(2)3)31-21(4)34/h7-9,11-14,17,19-20,25-26,28,35H,5-6,10,15-16,18H2,1-4H3,(H,31,34)(H,32,36)/t25-,26+,28-/m0/s1/f/h31-32H 
MZ7 InChIKey         InChI                1.02b KSHUKVXBNWNYNR-ZHPFSFTHDD 
MZ7 SMILES_CANONICAL CACTVS               3.341 CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2 
MZ7 SMILES           CACTVS               3.341 CCCCCN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(C)=O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2 
MZ7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCC[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3 
MZ7 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCN(CC(C(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)C)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 
MZ7 "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-acetyl-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(pentyl)amino]-1-benzyl-2-hydroxypropyl}-L-valinamide                
MZ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-acetamido-N-[(2S,3R)-4-(1,3-benzothiazol-6-ylsulfonyl-pentyl-amino)-3-hydroxy-1-phenyl-butan-2-yl]-3-methyl-butanamide 
# 
