data_MZ1
# 
_chem_comp.id                                    MZ1 
_chem_comp.name                                  N~2~-ACETYL-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-L-ALANINAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H28 F3 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                        583.643 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MZ1 
_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 
MZ1 O26  O26  O 0 1 N N N 22.254 25.183 11.800 7.358  0.015  2.423  O26  MZ1 1  
MZ1 C25  C25  C 0 1 N N N 21.956 25.970 10.907 7.059  1.108  1.990  C25  MZ1 2  
MZ1 C27  C27  C 0 1 N N N 21.455 25.412 9.586  8.106  2.186  1.878  C27  MZ1 3  
MZ1 N24  N24  N 0 1 N N N 22.082 27.294 11.052 5.792  1.357  1.604  N24  MZ1 4  
MZ1 C22  C22  C 0 1 N N S 22.558 27.920 12.282 4.775  0.307  1.707  C22  MZ1 5  
MZ1 C23  C23  C 0 1 N N N 23.906 28.610 12.071 4.188  0.303  3.121  C23  MZ1 6  
MZ1 C21  C21  C 0 1 N N N 21.496 28.905 12.754 3.678  0.570  0.709  C21  MZ1 7  
MZ1 O22  O22  O 0 1 N N N 21.321 29.968 12.147 3.739  1.539  -0.018 O22  MZ1 8  
MZ1 N20  N20  N 0 1 N N N 20.785 28.560 13.835 2.628  -0.271 0.623  N20  MZ1 9  
MZ1 C19  C19  C 0 1 N N S 19.708 29.384 14.403 1.561  -0.016 -0.348 C19  MZ1 10 
MZ1 C32  C32  C 0 1 N N N 18.432 28.536 14.314 1.955  -0.603 -1.705 C32  MZ1 11 
MZ1 C38  C38  C 0 1 Y N N 18.128 28.189 12.853 3.162  0.127  -2.237 C38  MZ1 12 
MZ1 C37  C37  C 0 1 Y N N 17.564 29.134 12.000 4.432  -0.324 -1.932 C37  MZ1 13 
MZ1 C36  C36  C 0 1 Y N N 17.296 28.820 10.669 5.539  0.345  -2.420 C36  MZ1 14 
MZ1 C35  C35  C 0 1 Y N N 17.601 27.560 10.174 5.375  1.466  -3.213 C35  MZ1 15 
MZ1 C34  C34  C 0 1 Y N N 18.172 26.613 11.013 4.104  1.917  -3.518 C34  MZ1 16 
MZ1 C33  C33  C 0 1 Y N N 18.434 26.926 12.347 2.998  1.245  -3.033 C33  MZ1 17 
MZ1 C17  C17  C 0 1 N N R 20.074 29.772 15.845 0.265  -0.670 0.134  C17  MZ1 18 
MZ1 O18  O18  O 0 1 N N N 20.076 28.616 16.692 0.427  -2.090 0.153  O18  MZ1 19 
MZ1 C16  C16  C 0 1 N N N 19.117 30.848 16.420 -0.877 -0.299 -0.814 C16  MZ1 20 
MZ1 N11  N11  N 0 1 N N N 19.430 32.151 15.772 -2.144 -0.792 -0.268 N11  MZ1 21 
MZ1 S8   S8   S 0 1 N N N 18.190 32.861 14.987 -2.788 -0.093 1.089  S8   MZ1 22 
MZ1 O9   O9   O 0 1 N N N 18.841 33.698 14.041 -3.502 -1.118 1.767  O9   MZ1 23 
MZ1 O10  O10  O 0 1 N N N 17.487 31.825 14.300 -1.740 0.654  1.691  O10  MZ1 24 
MZ1 C5   C5   C 0 1 Y N N 17.167 33.764 15.893 -3.990 1.078  0.552  C5   MZ1 25 
MZ1 C6   C6   C 0 1 Y N N 17.226 35.163 15.881 -5.324 0.887  0.856  C6   MZ1 26 
MZ1 C7   C7   C 0 1 Y N N 16.355 35.957 16.651 -6.269 1.807  0.435  C7   MZ1 27 
MZ1 F1   F1   F 0 1 N N N 16.426 37.307 16.651 -7.573 1.620  0.733  F1   MZ1 28 
MZ1 C4   C4   C 0 1 Y N N 16.181 33.192 16.706 -3.595 2.193  -0.169 C4   MZ1 29 
MZ1 F3   F3   F 0 1 N N N 16.037 31.871 16.773 -2.290 2.381  -0.461 F3   MZ1 30 
MZ1 C3   C3   C 0 1 Y N N 15.302 33.976 17.473 -4.539 3.113  -0.592 C3   MZ1 31 
MZ1 C2   C2   C 0 1 Y N N 15.390 35.359 17.449 -5.876 2.920  -0.292 C2   MZ1 32 
MZ1 F2   F2   F 0 1 N N N 14.558 36.131 18.184 -6.797 3.818  -0.704 F2   MZ1 33 
MZ1 C12  C12  C 0 1 N N N 20.209 33.108 16.612 -2.842 -1.901 -0.922 C12  MZ1 34 
MZ1 C15  C15  C 0 1 Y N N 21.648 33.138 16.106 -2.243 -3.208 -0.469 C15  MZ1 35 
MZ1 C18  C18  C 0 1 Y N N 22.704 33.260 16.947 -2.549 -3.842 0.664  C18  MZ1 36 
MZ1 C14  C14  C 0 1 Y N N 23.898 33.221 16.176 -1.869 -5.031 0.869  C14  MZ1 37 
MZ1 C13  C13  C 0 1 Y N N 23.661 33.077 14.864 -1.011 -5.361 -0.097 C13  MZ1 38 
MZ1 S1   S1   S 0 1 Y N N 22.049 32.986 14.480 -1.038 -4.133 -1.356 S1   MZ1 39 
MZ1 H271 1H27 H 0 0 N N N 21.334 26.232 8.863  9.063  1.801  2.230  H271 MZ1 40 
MZ1 H272 2H27 H 0 0 N N N 22.182 24.684 9.196  8.200  2.495  0.836  H272 MZ1 41 
MZ1 H273 3H27 H 0 0 N N N 20.486 24.915 9.742  7.813  3.042  2.485  H273 MZ1 42 
MZ1 HN24 HN24 H 0 0 N N N 21.839 27.883 10.281 5.553  2.231  1.258  HN24 MZ1 43 
MZ1 H22  H22  H 0 1 N N N 22.721 27.152 13.052 5.230  -0.661 1.500  H22  MZ1 44 
MZ1 H231 1H23 H 0 0 N N N 24.069 28.776 10.996 3.733  1.271  3.328  H231 MZ1 45 
MZ1 H232 2H23 H 0 0 N N N 23.909 29.577 12.595 3.432  -0.479 3.198  H232 MZ1 46 
MZ1 H233 3H23 H 0 0 N N N 24.710 27.974 12.470 4.982  0.112  3.843  H233 MZ1 47 
MZ1 HN20 HN20 H 0 0 N N N 20.999 27.691 14.282 2.579  -1.046 1.204  HN20 MZ1 48 
MZ1 H19  H19  H 0 1 N N N 19.555 30.329 13.861 1.411  1.059  -0.447 H19  MZ1 49 
MZ1 H321 1H32 H 0 0 N N N 18.574 27.607 14.885 2.192  -1.660 -1.588 H321 MZ1 50 
MZ1 H322 2H32 H 0 0 N N N 17.590 29.109 14.730 1.126  -0.491 -2.403 H322 MZ1 51 
MZ1 H37  H37  H 0 1 N N N 17.332 30.120 12.374 4.560  -1.200 -1.313 H37  MZ1 52 
MZ1 H36  H36  H 0 1 N N N 16.850 29.560 10.021 6.532  -0.007 -2.182 H36  MZ1 53 
MZ1 H35  H35  H 0 1 N N N 17.395 27.318 9.142  6.240  1.989  -3.593 H35  MZ1 54 
MZ1 H34  H34  H 0 1 N N N 18.414 25.632 10.632 3.977  2.793  -4.137 H34  MZ1 55 
MZ1 H33  H33  H 0 1 N N N 18.878 26.184 12.994 2.005  1.595  -3.275 H33  MZ1 56 
MZ1 H17  H17  H 0 1 N N N 21.085 30.204 15.817 0.032  -0.318 1.139  H17  MZ1 57 
MZ1 HO18 HO18 H 0 0 N N N 20.076 27.831 16.157 0.747  -2.460 -0.681 HO18 MZ1 58 
MZ1 H161 1H16 H 0 0 N N N 18.074 30.569 16.211 -0.923 0.784  -0.920 H161 MZ1 59 
MZ1 H162 2H16 H 0 0 N N N 19.249 30.927 17.509 -0.701 -0.753 -1.789 H162 MZ1 60 
MZ1 H6   H6   H 0 1 N N N 17.964 35.649 15.260 -5.630 0.020  1.422  H6   MZ1 61 
MZ1 H3   H3   H 0 1 N N N 14.552 33.497 18.086 -4.231 3.982  -1.155 H3   MZ1 62 
MZ1 H121 1H12 H 0 0 N N N 19.767 34.113 16.538 -3.898 -1.874 -0.655 H121 MZ1 63 
MZ1 H122 2H12 H 0 0 N N N 20.187 32.788 17.664 -2.737 -1.809 -2.003 H122 MZ1 64 
MZ1 H18  H18  H 0 1 N N N 22.648 33.368 18.020 -3.272 -3.458 1.368  H18  MZ1 65 
MZ1 H14  H14  H 0 1 N N N 24.888 33.299 16.601 -2.022 -5.644 1.745  H14  MZ1 66 
MZ1 H13  H13  H 0 1 N N N 24.447 33.025 14.125 -0.396 -6.249 -0.107 H13  MZ1 67 
# 
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 
MZ1 O26 C25  DOUB N N 1  
MZ1 C25 C27  SING N N 2  
MZ1 C25 N24  SING N N 3  
MZ1 C27 H271 SING N N 4  
MZ1 C27 H272 SING N N 5  
MZ1 C27 H273 SING N N 6  
MZ1 N24 C22  SING N N 7  
MZ1 N24 HN24 SING N N 8  
MZ1 C22 C23  SING N N 9  
MZ1 C22 C21  SING N N 10 
MZ1 C22 H22  SING N N 11 
MZ1 C23 H231 SING N N 12 
MZ1 C23 H232 SING N N 13 
MZ1 C23 H233 SING N N 14 
MZ1 C21 O22  DOUB N N 15 
MZ1 C21 N20  SING N N 16 
MZ1 N20 C19  SING N N 17 
MZ1 N20 HN20 SING N N 18 
MZ1 C19 C32  SING N N 19 
MZ1 C19 C17  SING N N 20 
MZ1 C19 H19  SING N N 21 
MZ1 C32 C38  SING N N 22 
MZ1 C32 H321 SING N N 23 
MZ1 C32 H322 SING N N 24 
MZ1 C38 C37  DOUB Y N 25 
MZ1 C38 C33  SING Y N 26 
MZ1 C37 C36  SING Y N 27 
MZ1 C37 H37  SING N N 28 
MZ1 C36 C35  DOUB Y N 29 
MZ1 C36 H36  SING N N 30 
MZ1 C35 C34  SING Y N 31 
MZ1 C35 H35  SING N N 32 
MZ1 C34 C33  DOUB Y N 33 
MZ1 C34 H34  SING N N 34 
MZ1 C33 H33  SING N N 35 
MZ1 C17 C16  SING N N 36 
MZ1 C17 O18  SING N N 37 
MZ1 C17 H17  SING N N 38 
MZ1 O18 HO18 SING N N 39 
MZ1 C16 N11  SING N N 40 
MZ1 C16 H161 SING N N 41 
MZ1 C16 H162 SING N N 42 
MZ1 N11 S8   SING N N 43 
MZ1 N11 C12  SING N N 44 
MZ1 S8  O9   DOUB N N 45 
MZ1 S8  O10  DOUB N N 46 
MZ1 S8  C5   SING N N 47 
MZ1 C5  C6   DOUB Y N 48 
MZ1 C5  C4   SING Y N 49 
MZ1 C6  C7   SING Y N 50 
MZ1 C6  H6   SING N N 51 
MZ1 C7  F1   SING N N 52 
MZ1 C7  C2   DOUB Y N 53 
MZ1 C4  F3   SING N N 54 
MZ1 C4  C3   DOUB Y N 55 
MZ1 C3  C2   SING Y N 56 
MZ1 C3  H3   SING N N 57 
MZ1 C2  F2   SING N N 58 
MZ1 C12 C15  SING N N 59 
MZ1 C12 H121 SING N N 60 
MZ1 C12 H122 SING N N 61 
MZ1 C15 S1   SING Y N 62 
MZ1 C15 C18  DOUB Y N 63 
MZ1 C18 C14  SING Y N 64 
MZ1 C18 H18  SING N N 65 
MZ1 C14 C13  DOUB Y N 66 
MZ1 C14 H14  SING N N 67 
MZ1 C13 S1   SING Y N 68 
MZ1 C13 H13  SING N N 69 
# 
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 
MZ1 SMILES           ACDLabs              10.04 O=S(=O)(N(Cc1sccc1)CC(O)C(NC(=O)C(NC(=O)C)C)Cc2ccccc2)c3cc(F)c(F)cc3F 
MZ1 InChI            InChI                1.02b 
InChI=1/C26H28F3N3O5S2/c1-16(30-17(2)33)26(35)31-23(11-18-7-4-3-5-8-18)24(34)15-32(14-19-9-6-10-38-19)39(36,37)25-13-21(28)20(27)12-22(25)29/h3-10,12-13,16,23-24,34H,11,14-15H2,1-2H3,(H,30,33)(H,31,35)/t16-,23-,24+/m0/s1/f/h30-31H 
MZ1 InChIKey         InChI                1.02b SQOYURLVDZJWFJ-OVIWXSHODR 
MZ1 SMILES_CANONICAL CACTVS               3.341 C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F 
MZ1 SMILES           CACTVS               3.341 C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[CH](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F 
MZ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](Cc2cccs2)S(=O)(=O)c3cc(c(cc3F)F)F)O)NC(=O)C 
MZ1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)NC(Cc1ccccc1)C(CN(Cc2cccs2)S(=O)(=O)c3cc(c(cc3F)F)F)O)NC(=O)C 
# 
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 
MZ1 "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-acetyl-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{(thiophen-2-ylmethyl)[(2,4,5-trifluorophenyl)sulfonyl]amino}propyl]-L-alaninamide     
MZ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonyl-amino]butan-2-yl]propanamide 
# 
