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 2011-06-04 _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 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" MZ2 InChI InChI 1.03 "InChI=1S/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" MZ2 InChIKey InChI 1.03 ZDEYHQOBNVRHPY-POAKBVNNSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MZ2 "Create component" 2007-07-12 RCSB MZ2 "Modify descriptor" 2011-06-04 RCSB #