data_MZ2
# 
_chem_comp.id                                    MZ2 
_chem_comp.name                                  (2E)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-4,4,4-TRIFLUORO-3-METHYLBUT-2-ENAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H24 F6 N2 O4 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                        606.600 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MZ2 
_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 
MZ2 F26  F26  F 0 1 N N N 25.262 26.929 12.740 -6.951 -0.559 -2.228 F26  MZ2 1  
MZ2 C25  C25  C 0 1 N N N 24.657 27.011 11.560 -6.795 0.826  -2.111 C25  MZ2 2  
MZ2 F28  F28  F 0 1 N N N 25.547 27.436 10.682 -6.639 1.387  -3.383 F28  MZ2 3  
MZ2 F27  F27  F 0 1 N N N 24.244 25.794 11.219 -7.926 1.373  -1.495 F27  MZ2 4  
MZ2 C23  C23  C 0 1 N N N 23.521 28.008 11.582 -5.575 1.125  -1.277 C23  MZ2 5  
MZ2 C24  C24  C 0 1 N N N 23.227 28.749 10.301 -5.522 2.378  -0.442 C24  MZ2 6  
MZ2 C22  C22  C 0 1 N N N 22.911 28.223 12.758 -4.546 0.282  -1.279 C22  MZ2 7  
MZ2 C21  C21  C 0 1 N N N 21.727 29.107 13.006 -3.425 0.489  -0.349 C21  MZ2 8  
MZ2 O22  O22  O 0 1 N N N 21.402 29.961 12.201 -3.463 1.398  0.457  O22  MZ2 9  
MZ2 N20  N20  N 0 1 N N N 21.030 28.844 14.127 -2.354 -0.329 -0.392 N20  MZ2 10 
MZ2 C19  C19  C 0 1 N N S 19.811 29.540 14.545 -1.238 -0.123 0.534  C19  MZ2 11 
MZ2 C32  C32  C 0 1 N N N 18.631 28.581 14.308 -1.538 -0.825 1.859  C32  MZ2 12 
MZ2 C38  C38  C 0 1 Y N N 18.398 28.329 12.815 -2.726 -0.171 2.516  C38  MZ2 13 
MZ2 C37  C37  C 0 1 Y N N 17.695 29.248 12.044 -4.002 -0.631 2.250  C37  MZ2 14 
MZ2 C36  C36  C 0 1 Y N N 17.484 29.018 10.687 -5.092 -0.031 2.853  C36  MZ2 15 
MZ2 C35  C35  C 0 1 Y N N 17.971 27.864 10.088 -4.906 1.027  3.722  C35  MZ2 16 
MZ2 C34  C34  C 0 1 Y N N 18.669 26.940 10.853 -3.629 1.486  3.989  C34  MZ2 17 
MZ2 C33  C33  C 0 1 Y N N 18.884 27.173 12.214 -2.539 0.883  3.390  C33  MZ2 18 
MZ2 C17  C17  C 0 1 N N R 20.008 29.874 16.029 0.041  -0.703 -0.073 C17  MZ2 19 
MZ2 O18  O18  O 0 1 N N N 19.990 28.669 16.820 -0.091 -2.121 -0.197 O18  MZ2 20 
MZ2 C16  C16  C 0 1 N N N 18.948 30.863 16.556 1.229  -0.379 0.835  C16  MZ2 21 
MZ2 N11  N11  N 0 1 N N N 19.251 32.174 15.931 2.471  -0.803 0.184  N11  MZ2 22 
MZ2 S8   S8   S 0 1 N N N 18.043 32.825 15.054 3.023  0.002  -1.154 S8   MZ2 23 
MZ2 O9   O9   O 0 1 N N N 18.668 33.615 14.043 3.699  -0.960 -1.951 O9   MZ2 24 
MZ2 O10  O10  O 0 1 N N N 17.313 31.757 14.425 1.933  0.780  -1.631 O10  MZ2 25 
MZ2 C5   C5   C 0 1 Y N N 17.000 33.731 15.927 4.247  1.145  -0.607 C5   MZ2 26 
MZ2 C6   C6   C 0 1 Y N N 17.096 35.123 15.918 5.561  0.994  -1.008 C6   MZ2 27 
MZ2 C7   C7   C 0 1 Y N N 16.217 35.929 16.652 6.524  1.891  -0.579 C7   MZ2 28 
MZ2 F1   F1   F 0 1 N N N 16.327 37.268 16.640 7.808  1.743  -0.971 F1   MZ2 29 
MZ2 C4   C4   C 0 1 Y N N 15.985 33.170 16.719 3.892  2.197  0.220  C4   MZ2 30 
MZ2 F3   F3   F 0 1 N N N 15.833 31.839 16.786 2.606  2.347  0.607  F3   MZ2 31 
MZ2 C3   C3   C 0 1 Y N N 15.103 33.973 17.462 4.853  3.095  0.651  C3   MZ2 32 
MZ2 C2   C2   C 0 1 Y N N 15.219 35.362 17.425 6.170  2.941  0.254  C2   MZ2 33 
MZ2 F2   F2   F 0 1 N N N 14.392 36.172 18.126 7.109  3.817  0.673  F2   MZ2 34 
MZ2 C12  C12  C 0 1 N N N 20.022 33.122 16.787 3.226  -1.940 0.717  C12  MZ2 35 
MZ2 C15  C15  C 0 1 Y N N 21.475 33.102 16.294 2.610  -3.226 0.228  C15  MZ2 36 
MZ2 C18  C18  C 0 1 Y N N 22.531 33.158 17.140 2.854  -3.794 -0.954 C18  MZ2 37 
MZ2 C14  C14  C 0 1 Y N N 23.733 33.070 16.380 2.171  -4.976 -1.185 C14  MZ2 38 
MZ2 C13  C13  C 0 1 Y N N 23.501 32.967 15.060 1.372  -5.367 -0.191 C13  MZ2 39 
MZ2 S1   S1   S 0 1 Y N N 21.883 32.983 14.661 1.465  -4.209 1.130  S1   MZ2 40 
MZ2 H241 1H24 H 0 0 N N N 23.155 29.827 10.508 -5.825 2.147  0.580  H241 MZ2 41 
MZ2 H242 2H24 H 0 0 N N N 24.037 28.568 9.579  -4.505 2.770  -0.438 H242 MZ2 42 
MZ2 H243 3H24 H 0 0 N N N 22.274 28.393 9.882  -6.197 3.124  -0.861 H243 MZ2 43 
MZ2 H22  H22  H 0 1 N N N 23.316 27.705 13.615 -4.533 -0.553 -1.963 H22  MZ2 44 
MZ2 HN20 HN20 H 0 0 N N N 21.371 28.116 14.721 -2.323 -1.054 -1.036 HN20 MZ2 45 
MZ2 H19  H19  H 0 1 N N N 19.607 30.467 13.989 -1.104 0.945  0.710  H19  MZ2 46 
MZ2 H321 1H32 H 0 0 N N N 18.851 27.621 14.798 -1.759 -1.876 1.672  H321 MZ2 47 
MZ2 H322 2H32 H 0 0 N N N 17.723 29.042 14.725 -0.671 -0.748 2.516  H322 MZ2 48 
MZ2 H37  H37  H 0 1 N N N 17.310 30.147 12.501 -4.148 -1.457 1.571  H37  MZ2 49 
MZ2 H36  H36  H 0 1 N N N 16.939 29.741 10.098 -6.090 -0.389 2.644  H36  MZ2 50 
MZ2 H35  H35  H 0 1 N N N 17.808 27.687 9.035  -5.758 1.496  4.193  H35  MZ2 51 
MZ2 H34  H34  H 0 1 N N N 19.047 26.038 10.395 -3.484 2.313  4.668  H34  MZ2 52 
MZ2 H33  H33  H 0 1 N N N 19.431 26.451 12.802 -1.542 1.239  3.601  H33  MZ2 53 
MZ2 H17  H17  H 0 1 N N N 20.989 30.363 16.120 0.207  -0.266 -1.058 H17  MZ2 54 
MZ2 HO18 HO18 H 0 0 N N N 19.986 27.912 16.245 -0.352 -2.564 0.622  HO18 MZ2 55 
MZ2 H161 1H16 H 0 0 N N N 17.937 30.528 16.279 1.264  0.695  1.018  H161 MZ2 56 
MZ2 H162 2H16 H 0 0 N N N 18.978 30.930 17.654 1.117  -0.906 1.782  H162 MZ2 57 
MZ2 H6   H6   H 0 1 N N N 17.870 35.592 15.328 5.837  0.175  -1.656 H6   MZ2 58 
MZ2 H3   H3   H 0 1 N N N 14.333 33.513 18.063 4.576  3.916  1.296  H3   MZ2 59 
MZ2 H121 1H12 H 0 0 N N N 19.605 34.136 16.701 4.260  -1.881 0.378  H121 MZ2 60 
MZ2 H122 2H12 H 0 0 N N N 19.966 32.824 17.845 3.199  -1.916 1.806  H122 MZ2 61 
MZ2 H18  H18  H 0 1 N N N 22.472 33.254 18.214 3.533  -3.365 -1.676 H18  MZ2 62 
MZ2 H14  H14  H 0 1 N N N 24.721 33.084 16.816 2.277  -5.538 -2.101 H14  MZ2 63 
MZ2 H13  H13  H 0 1 N N N 24.289 32.882 14.327 0.764  -6.260 -0.195 H13  MZ2 64 
# 
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 
MZ2 F26 C25  SING N N 1  
MZ2 C25 F28  SING N N 2  
MZ2 C25 F27  SING N N 3  
MZ2 C25 C23  SING N N 4  
MZ2 C23 C24  SING N N 5  
MZ2 C23 C22  DOUB N E 6  
MZ2 C24 H241 SING N N 7  
MZ2 C24 H242 SING N N 8  
MZ2 C24 H243 SING N N 9  
MZ2 C22 C21  SING N N 10 
MZ2 C22 H22  SING N N 11 
MZ2 C21 O22  DOUB N N 12 
MZ2 C21 N20  SING N N 13 
MZ2 N20 C19  SING N N 14 
MZ2 N20 HN20 SING N N 15 
MZ2 C19 C32  SING N N 16 
MZ2 C19 C17  SING N N 17 
MZ2 C19 H19  SING N N 18 
MZ2 C32 C38  SING N N 19 
MZ2 C32 H321 SING N N 20 
MZ2 C32 H322 SING N N 21 
MZ2 C38 C37  DOUB Y N 22 
MZ2 C38 C33  SING Y N 23 
MZ2 C37 C36  SING Y N 24 
MZ2 C37 H37  SING N N 25 
MZ2 C36 C35  DOUB Y N 26 
MZ2 C36 H36  SING N N 27 
MZ2 C35 C34  SING Y N 28 
MZ2 C35 H35  SING N N 29 
MZ2 C34 C33  DOUB Y N 30 
MZ2 C34 H34  SING N N 31 
MZ2 C33 H33  SING N N 32 
MZ2 C17 C16  SING N N 33 
MZ2 C17 O18  SING N N 34 
MZ2 C17 H17  SING N N 35 
MZ2 O18 HO18 SING N N 36 
MZ2 C16 N11  SING N N 37 
MZ2 C16 H161 SING N N 38 
MZ2 C16 H162 SING N N 39 
MZ2 N11 S8   SING N N 40 
MZ2 N11 C12  SING N N 41 
MZ2 S8  O9   DOUB N N 42 
MZ2 S8  O10  DOUB N N 43 
MZ2 S8  C5   SING N N 44 
MZ2 C5  C6   DOUB Y N 45 
MZ2 C5  C4   SING Y N 46 
MZ2 C6  C7   SING Y N 47 
MZ2 C6  H6   SING N N 48 
MZ2 C7  F1   SING N N 49 
MZ2 C7  C2   DOUB Y N 50 
MZ2 C4  F3   SING N N 51 
MZ2 C4  C3   DOUB Y N 52 
MZ2 C3  C2   SING Y N 53 
MZ2 C3  H3   SING N N 54 
MZ2 C2  F2   SING N N 55 
MZ2 C12 C15  SING N N 56 
MZ2 C12 H121 SING N N 57 
MZ2 C12 H122 SING N N 58 
MZ2 C15 S1   SING Y N 59 
MZ2 C15 C18  DOUB Y N 60 
MZ2 C18 C14  SING Y N 61 
MZ2 C18 H18  SING N N 62 
MZ2 C14 C13  DOUB Y N 63 
MZ2 C14 H14  SING N N 64 
MZ2 C13 S1   SING Y N 65 
MZ2 C13 H13  SING N N 66 
# 
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 
MZ2 SMILES           ACDLabs              10.04 O=S(=O)(N(Cc1sccc1)CC(O)C(NC(=O)\C=C(/C)C(F)(F)F)Cc2ccccc2)c3cc(F)c(F)cc3F 
MZ2 InChI            InChI                1.02b 
InChI=1/C26H24F6N2O4S2/c1-16(26(30,31)32)10-25(36)33-22(11-17-6-3-2-4-7-17)23(35)15-34(14-18-8-5-9-39-18)40(37,38)24-13-20(28)19(27)12-21(24)29/h2-10,12-13,22-23,35H,11,14-15H2,1H3,(H,33,36)/b16-10+/t22-,23+/m0/s1/f/h33H 
MZ2 InChIKey         InChI                1.02b ZDEYHQOBNVRHPY-LULWKJJIDN 
MZ2 SMILES_CANONICAL CACTVS               3.341 CC(=C\C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F)/C(F)(F)F 
MZ2 SMILES           CACTVS               3.341 CC(=CC(=O)N[CH](Cc1ccccc1)[CH](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F)C(F)(F)F 
MZ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C/C(=C\C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](Cc2cccs2)S(=O)(=O)c3cc(c(cc3F)F)F)O)/C(F)(F)F 
MZ2 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=CC(=O)NC(Cc1ccccc1)C(CN(Cc2cccs2)S(=O)(=O)c3cc(c(cc3F)F)F)O)C(F)(F)F 
# 
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 
MZ2 "SYSTEMATIC NAME" ACDLabs              10.04 (2E)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{(thiophen-2-ylmethyl)[(2,4,5-trifluorophenyl)sulfonyl]amino}propyl]-4,4,4-trifluoro-3-methylbut-2-enamide   
MZ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (E)-4,4,4-trifluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[thiophen-2-ylmethyl-(2,4,5-trifluorophenyl)sulfonyl-amino]butan-2-yl]-3-methyl-but-2-enamide 
# 
