data_4CZ # _chem_comp.id 4CZ _chem_comp.name "2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H30 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 2015-03-02 _chem_comp.pdbx_modified_date 2018-03-29 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 546.700 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4CZ _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 4YF8 _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 4CZ N1 N1 N 0 1 N N N -27.393 -3.267 -26.569 0.735 2.559 -0.114 N1 4CZ 1 4CZ C4 C1 C 0 1 Y N N -25.079 1.709 -26.495 5.892 0.168 -1.182 C4 4CZ 2 4CZ C5 C2 C 0 1 Y N N -25.623 0.768 -27.378 4.839 1.060 -1.265 C5 4CZ 3 4CZ C6 C3 C 0 1 Y N N -26.504 -0.210 -26.899 4.354 1.663 -0.120 C6 4CZ 4 4CZ C7 C4 C 0 1 N N N -27.052 -1.176 -27.755 3.205 2.635 -0.210 C7 4CZ 5 4CZ C8 C5 C 0 1 N N N -26.521 -2.550 -27.298 1.904 1.890 -0.066 C8 4CZ 6 4CZ C10 C6 C 0 1 Y N N -27.214 -6.279 -24.736 -2.678 1.643 0.129 C10 4CZ 7 4CZ C13 C7 C 0 1 Y N N -24.688 -7.814 -23.853 -3.828 -1.441 -0.722 C13 4CZ 8 4CZ C15 C8 C 0 1 Y N N -24.088 -6.940 -21.648 -4.108 -1.592 -3.103 C15 4CZ 9 4CZ C17 C9 C 0 1 Y N N -23.803 -9.291 -22.145 -5.177 -3.190 -1.666 C17 4CZ 10 4CZ C20 C10 C 0 1 N N N -24.463 -11.568 -23.590 -6.015 -2.240 1.478 C20 4CZ 11 4CZ C21 C11 C 0 1 N N N -23.732 -12.633 -24.416 -7.325 -2.394 0.703 C21 4CZ 12 4CZ C22 C12 C 0 1 N N N -25.929 -11.966 -23.415 -6.220 -2.698 2.923 C22 4CZ 13 4CZ C24 C13 C 0 1 Y N N -27.826 -8.452 -23.908 -5.002 1.633 1.030 C24 4CZ 14 4CZ C26 C14 C 0 1 Y N N -29.072 -8.616 -21.837 -6.685 3.058 0.096 C26 4CZ 15 4CZ C28 C15 C 0 1 Y N N -28.432 -6.459 -22.720 -4.467 3.105 -0.806 C28 4CZ 16 4CZ C19 C16 C 0 1 N N N -24.378 -10.214 -24.314 -4.929 -3.094 0.821 C19 4CZ 17 4CZ C18 C17 C 0 1 Y N N -24.297 -9.109 -23.443 -4.640 -2.565 -0.560 C18 4CZ 18 4CZ C16 C18 C 0 1 Y N N -23.705 -8.220 -21.255 -4.912 -2.705 -2.935 C16 4CZ 19 4CZ C14 C19 C 0 1 Y N N -24.571 -6.754 -22.942 -3.565 -0.957 -2.005 C14 4CZ 20 4CZ C12 C20 C 0 1 N N N -25.172 -7.539 -25.147 -3.254 -0.762 0.460 C12 4CZ 21 4CZ O4 O1 O 0 1 N N N -24.754 -8.136 -26.137 -3.562 -1.127 1.581 O4 4CZ 22 4CZ C11 C21 C 0 1 Y N N -26.009 -6.507 -25.307 -2.346 0.309 0.289 C11 4CZ 23 4CZ S2 S1 S 0 1 Y N N -25.672 -5.267 -26.335 -0.590 0.186 0.241 S2 4CZ 24 4CZ C23 C22 C 0 1 Y N N -27.813 -7.059 -23.818 -4.075 2.136 0.117 C23 4CZ 25 4CZ C27 C23 C 0 1 Y N N -29.063 -7.226 -21.736 -5.770 3.560 -0.811 C27 4CZ 26 4CZ C25 C24 C 0 1 Y N N -28.449 -9.225 -22.927 -6.302 2.097 1.014 C25 4CZ 27 4CZ N2 N2 N 0 1 Y N N -27.771 -5.112 -25.145 -1.633 2.431 -0.006 N2 4CZ 28 4CZ C9 C25 C 0 1 Y N N -27.038 -4.442 -26.046 -0.460 1.875 0.018 C9 4CZ 29 4CZ O3 O2 O 0 1 N N N -25.377 -2.907 -27.583 1.908 0.688 0.094 O3 4CZ 30 4CZ C29 C26 C 0 1 Y N N -26.826 -0.245 -25.540 4.921 1.375 1.107 C29 4CZ 31 4CZ C30 C27 C 0 1 Y N N -26.282 0.692 -24.665 5.974 0.483 1.190 C30 4CZ 32 4CZ C3 C28 C 0 1 Y N N -25.414 1.677 -25.133 6.459 -0.120 0.045 C3 4CZ 33 4CZ S1 S2 S 0 1 N N N -24.722 2.874 -23.942 7.797 -1.263 0.151 S1 4CZ 34 4CZ O1 O3 O 0 1 N N N -24.591 4.266 -24.584 7.714 -1.778 1.472 O1 4CZ 35 4CZ O2 O4 O 0 1 N N N -25.609 2.929 -22.699 7.625 -2.109 -0.978 O2 4CZ 36 4CZ C2 C29 C 0 1 N N N -23.060 2.288 -23.445 9.282 -0.240 -0.041 C2 4CZ 37 4CZ C1 C30 C 0 1 N N N -23.161 0.825 -23.009 10.526 -1.128 0.034 C1 4CZ 38 4CZ H1 H1 H 0 1 N N N -28.317 -2.916 -26.417 0.732 3.522 -0.238 H1 4CZ 39 4CZ H2 H2 H 0 1 N N N -24.399 2.462 -26.864 6.269 -0.307 -2.076 H2 4CZ 40 4CZ H3 H3 H 0 1 N N N -25.364 0.796 -28.426 4.396 1.285 -2.224 H3 4CZ 41 4CZ H4 H4 H 0 1 N N N -26.742 -0.979 -28.792 3.292 3.374 0.587 H4 4CZ 42 4CZ H5 H5 H 0 1 N N N -28.150 -1.157 -27.690 3.231 3.139 -1.176 H5 4CZ 43 4CZ H6 H6 H 0 1 N N N -24.012 -6.108 -20.964 -3.905 -1.218 -4.096 H6 4CZ 44 4CZ H7 H7 H 0 1 N N N -23.493 -10.276 -21.828 -5.806 -4.059 -1.542 H7 4CZ 45 4CZ H8 H8 H 0 1 N N N -23.987 -11.483 -22.602 -5.709 -1.193 1.469 H8 4CZ 46 4CZ H9 H9 H 0 1 N N N -23.791 -13.603 -23.900 -7.631 -3.440 0.712 H9 4CZ 47 4CZ H10 H10 H 0 1 N N N -24.203 -12.716 -25.407 -8.098 -1.785 1.171 H10 4CZ 48 4CZ H11 H11 H 0 1 N N N -22.677 -12.345 -24.534 -7.179 -2.067 -0.326 H11 4CZ 49 4CZ H12 H12 H 0 1 N N N -26.449 -11.199 -22.822 -6.526 -3.744 2.932 H12 4CZ 50 4CZ H13 H13 H 0 1 N N N -26.406 -12.052 -24.403 -5.287 -2.588 3.476 H13 4CZ 51 4CZ H14 H14 H 0 1 N N N -25.987 -12.933 -22.895 -6.994 -2.089 3.392 H14 4CZ 52 4CZ H15 H15 H 0 1 N N N -27.348 -8.937 -24.746 -4.706 0.879 1.744 H15 4CZ 53 4CZ H16 H16 H 0 1 N N N -29.556 -9.215 -21.080 -7.703 3.418 0.088 H16 4CZ 54 4CZ H17 H17 H 0 1 N N N -28.423 -5.383 -22.629 -3.754 3.497 -1.515 H17 4CZ 55 4CZ H18 H18 H 0 1 N N N -23.483 -10.218 -24.954 -4.021 -3.054 1.423 H18 4CZ 56 4CZ H19 H19 H 0 1 N N N -25.275 -10.098 -24.939 -5.273 -4.126 0.750 H19 4CZ 57 4CZ H20 H20 H 0 1 N N N -23.330 -8.385 -20.256 -5.336 -3.198 -3.798 H20 4CZ 58 4CZ H21 H21 H 0 1 N N N -24.864 -5.762 -23.253 -2.938 -0.088 -2.137 H21 4CZ 59 4CZ H22 H22 H 0 1 N N N -29.543 -6.742 -20.898 -6.075 4.310 -1.526 H22 4CZ 60 4CZ H23 H23 H 0 1 N N N -28.449 -10.302 -23.012 -7.021 1.709 1.720 H23 4CZ 61 4CZ H24 H24 H 0 1 N N N -27.500 -1.002 -25.166 4.541 1.847 2.002 H24 4CZ 62 4CZ H25 H25 H 0 1 N N N -26.535 0.655 -23.616 6.417 0.258 2.148 H25 4CZ 63 4CZ H26 H26 H 0 1 N N N -22.369 2.373 -24.296 9.254 0.265 -1.007 H26 4CZ 64 4CZ H27 H27 H 0 1 N N N -22.688 2.898 -22.608 9.318 0.503 0.756 H27 4CZ 65 4CZ H28 H28 H 0 1 N N N -22.167 0.462 -22.708 10.555 -1.632 0.999 H28 4CZ 66 4CZ H29 H29 H 0 1 N N N -23.854 0.743 -22.159 10.491 -1.870 -0.763 H29 4CZ 67 4CZ H30 H30 H 0 1 N N N -23.535 0.218 -23.847 11.419 -0.513 -0.082 H30 4CZ 68 # 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 4CZ C7 C8 SING N N 1 4CZ C7 C6 SING N N 2 4CZ O3 C8 DOUB N N 3 4CZ C5 C6 DOUB Y N 4 4CZ C5 C4 SING Y N 5 4CZ C8 N1 SING N N 6 4CZ C6 C29 SING Y N 7 4CZ N1 C9 SING N N 8 4CZ C4 C3 DOUB Y N 9 4CZ S2 C9 SING Y N 10 4CZ S2 C11 SING Y N 11 4CZ O4 C12 DOUB N N 12 4CZ C9 N2 DOUB Y N 13 4CZ C29 C30 DOUB Y N 14 4CZ C11 C12 SING N N 15 4CZ C11 C10 DOUB Y N 16 4CZ C12 C13 SING N N 17 4CZ N2 C10 SING Y N 18 4CZ C3 C30 SING Y N 19 4CZ C3 S1 SING N N 20 4CZ C10 C23 SING N N 21 4CZ O1 S1 DOUB N N 22 4CZ C21 C20 SING N N 23 4CZ C19 C20 SING N N 24 4CZ C19 C18 SING N N 25 4CZ S1 C2 SING N N 26 4CZ S1 O2 DOUB N N 27 4CZ C24 C23 DOUB Y N 28 4CZ C24 C25 SING Y N 29 4CZ C13 C18 DOUB Y N 30 4CZ C13 C14 SING Y N 31 4CZ C23 C28 SING Y N 32 4CZ C20 C22 SING N N 33 4CZ C2 C1 SING N N 34 4CZ C18 C17 SING Y N 35 4CZ C14 C15 DOUB Y N 36 4CZ C25 C26 DOUB Y N 37 4CZ C28 C27 DOUB Y N 38 4CZ C17 C16 DOUB Y N 39 4CZ C26 C27 SING Y N 40 4CZ C15 C16 SING Y N 41 4CZ N1 H1 SING N N 42 4CZ C4 H2 SING N N 43 4CZ C5 H3 SING N N 44 4CZ C7 H4 SING N N 45 4CZ C7 H5 SING N N 46 4CZ C15 H6 SING N N 47 4CZ C17 H7 SING N N 48 4CZ C20 H8 SING N N 49 4CZ C21 H9 SING N N 50 4CZ C21 H10 SING N N 51 4CZ C21 H11 SING N N 52 4CZ C22 H12 SING N N 53 4CZ C22 H13 SING N N 54 4CZ C22 H14 SING N N 55 4CZ C24 H15 SING N N 56 4CZ C26 H16 SING N N 57 4CZ C28 H17 SING N N 58 4CZ C19 H18 SING N N 59 4CZ C19 H19 SING N N 60 4CZ C16 H20 SING N N 61 4CZ C14 H21 SING N N 62 4CZ C27 H22 SING N N 63 4CZ C25 H23 SING N N 64 4CZ C29 H24 SING N N 65 4CZ C30 H25 SING N N 66 4CZ C2 H26 SING N N 67 4CZ C2 H27 SING N N 68 4CZ C1 H28 SING N N 69 4CZ C1 H29 SING N N 70 4CZ C1 H30 SING N N 71 # 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 4CZ SMILES ACDLabs 12.01 "N(c2sc(c(c1ccccc1)n2)C(c3c(cccc3)CC(C)C)=O)C(Cc4ccc(cc4)S(CC)(=O)=O)=O" 4CZ InChI InChI 1.03 "InChI=1S/C30H30N2O4S2/c1-4-38(35,36)24-16-14-21(15-17-24)19-26(33)31-30-32-27(22-10-6-5-7-11-22)29(37-30)28(34)25-13-9-8-12-23(25)18-20(2)3/h5-17,20H,4,18-19H2,1-3H3,(H,31,32,33)" 4CZ InChIKey InChI 1.03 JCEZUYLHQPJLPN-UHFFFAOYSA-N 4CZ SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3CC(C)C)c(n2)c4ccccc4)cc1" 4CZ SMILES CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3CC(C)C)c(n2)c4ccccc4)cc1" 4CZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3CC(C)C)c4ccccc4" 4CZ SMILES "OpenEye OEToolkits" 1.9.2 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3CC(C)C)c4ccccc4" # 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 4CZ "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-(ethylsulfonyl)phenyl]-N-{5-[2-(2-methylpropyl)benzoyl]-4-phenyl-1,3-thiazol-2-yl}acetamide" 4CZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4-ethylsulfonylphenyl)-N-[5-[2-(2-methylpropyl)phenyl]carbonyl-4-phenyl-1,3-thiazol-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4CZ "Create component" 2015-03-02 RCSB 4CZ "Initial release" 2018-04-04 RCSB #