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 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 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 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" MZ1 InChI InChI 1.03 "InChI=1S/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" MZ1 InChIKey InChI 1.03 SQOYURLVDZJWFJ-VVMYJBMMSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MZ1 "Create component" 2007-07-12 RCSB MZ1 "Modify descriptor" 2011-06-04 RCSB #