data_8YB # _chem_comp.id 8YB _chem_comp.name "~{N}-[4-(3-chlorophenyl)-5-(2-chlorophenyl)carbonyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H20 Cl2 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 2017-03-23 _chem_comp.pdbx_modified_date 2017-06-16 _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 559.484 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8YB _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 5NI5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8YB C1 C1 C 0 1 N N N -24.363 -0.800 -16.877 8.797 3.078 -0.032 C1 8YB 1 8YB C2 C2 C 0 1 N N N -24.282 -2.274 -16.548 7.579 2.152 -0.045 C2 8YB 2 8YB O4 O1 O 0 1 N N N -26.736 -3.004 -17.301 8.835 0.006 -1.013 O4 8YB 3 8YB O5 O2 O 0 1 N N N -25.625 -4.172 -15.380 8.649 0.215 1.445 O5 8YB 4 8YB C7 C3 C 0 1 Y N N -26.075 -1.694 -13.724 5.968 -0.786 1.287 C7 8YB 5 8YB C8 C4 C 0 1 Y N N -26.662 -0.842 -12.810 4.800 -1.524 1.262 C8 8YB 6 8YB C9 C5 C 0 1 Y N N -27.797 -0.160 -13.167 4.303 -1.990 0.059 C9 8YB 7 8YB C10 C6 C 0 1 Y N N -28.309 -0.246 -14.447 4.974 -1.717 -1.119 C10 8YB 8 8YB C11 C7 C 0 1 Y N N -27.694 -1.065 -15.367 6.142 -0.978 -1.093 C11 8YB 9 8YB C12 C8 C 0 1 N N N -28.427 0.714 -12.179 3.029 -2.795 0.031 C12 8YB 10 8YB C13 C9 C 0 1 N N N -27.994 2.085 -12.522 1.852 -1.867 -0.131 C13 8YB 11 8YB C16 C10 C 0 1 Y N N -28.638 4.004 -13.822 -0.479 -1.517 -0.329 C16 8YB 12 8YB C19 C11 C 0 1 Y N N -27.741 6.127 -14.426 -2.114 0.310 -0.598 C19 8YB 13 8YB C21 C12 C 0 1 N N N -26.902 7.250 -14.456 -2.855 1.507 -0.750 C21 8YB 14 8YB C24 C13 C 0 1 Y N N -26.074 6.585 -16.602 -3.145 1.699 1.717 C24 8YB 15 8YB C27 C14 C 0 1 Y N N -25.921 9.236 -17.435 -4.790 3.911 1.395 C27 8YB 16 8YB C30 C15 C 0 1 Y N N -29.381 6.439 -16.274 -4.084 -1.260 -0.604 C30 8YB 17 8YB C31 C16 C 0 1 Y N N -29.569 7.805 -16.326 -4.884 -0.595 -1.535 C31 8YB 18 8YB C32 C17 C 0 1 Y N N -30.030 8.396 -17.481 -6.234 -0.871 -1.604 C32 8YB 19 8YB C33 C18 C 0 1 Y N N -30.329 7.609 -18.575 -6.796 -1.805 -0.752 C33 8YB 20 8YB C34 C19 C 0 1 Y N N -30.184 6.236 -18.512 -6.009 -2.468 0.174 C34 8YB 21 8YB C35 C20 C 0 1 Y N N -29.695 5.662 -17.363 -4.655 -2.205 0.248 C35 8YB 22 8YB S3 S1 S 0 1 N N N -25.875 -2.955 -16.133 8.126 0.432 0.142 S3 8YB 23 8YB C6 C21 C 0 1 Y N N -26.601 -1.806 -14.986 6.636 -0.508 0.109 C6 8YB 24 8YB O14 O3 O 0 1 N N N -26.937 2.466 -12.102 2.030 -0.671 -0.214 O14 8YB 25 8YB N15 N1 N 0 1 N N N -28.913 2.781 -13.257 0.602 -2.368 -0.182 N15 8YB 26 8YB N17 N2 N 0 1 Y N N -29.343 4.515 -14.797 -1.718 -1.902 -0.384 N17 8YB 27 8YB C18 C22 C 0 1 Y N N -28.838 5.732 -15.154 -2.635 -0.969 -0.527 C18 8YB 28 8YB S20 S2 S 0 1 Y N N -27.330 4.963 -13.255 -0.362 0.183 -0.458 S20 8YB 29 8YB O22 O4 O 0 1 N N N -26.484 7.784 -13.454 -3.021 1.983 -1.859 O22 8YB 30 8YB C23 C23 C 0 1 Y N N -26.433 7.630 -15.772 -3.427 2.178 0.437 C23 8YB 31 8YB C25 C24 C 0 1 Y N N -25.643 6.871 -17.867 -3.685 2.326 2.820 C25 8YB 32 8YB C26 C25 C 0 1 Y N N -25.564 8.191 -18.263 -4.505 3.429 2.660 C26 8YB 33 8YB C28 C26 C 0 1 Y N N -26.374 8.959 -16.164 -4.251 3.295 0.282 C28 8YB 34 8YB CL2 CL1 CL 0 0 N N N -26.813 10.293 -15.144 -4.609 3.900 -1.305 CL29 8YB 35 8YB CL3 CL2 CL 0 0 N N N -30.601 5.165 -19.813 -6.724 -3.638 1.240 CL36 8YB 36 8YB H1 H1 H 0 1 N N N -23.360 -0.424 -17.126 9.328 2.967 0.914 H1 8YB 37 8YB H2 H2 H 0 1 N N N -25.034 -0.653 -17.736 9.462 2.817 -0.855 H2 8YB 38 8YB H3 H3 H 0 1 N N N -24.755 -0.251 -16.008 8.469 4.112 -0.144 H3 8YB 39 8YB H4 H4 H 0 1 N N N -23.883 -2.811 -17.421 6.915 2.414 0.778 H4 8YB 40 8YB H5 H5 H 0 1 N N N -23.604 -2.410 -15.692 7.049 2.263 -0.990 H5 8YB 41 8YB H6 H6 H 0 1 N N N -25.205 -2.270 -13.446 6.357 -0.423 2.227 H6 8YB 42 8YB H7 H7 H 0 1 N N N -26.233 -0.714 -11.827 4.275 -1.737 2.181 H7 8YB 43 8YB H8 H8 H 0 1 N N N -29.184 0.324 -14.724 4.586 -2.081 -2.058 H8 8YB 44 8YB H9 H9 H 0 1 N N N -28.067 -1.125 -16.379 6.664 -0.761 -2.013 H9 8YB 45 8YB H10 H10 H 0 1 N N N -29.522 0.632 -12.238 3.059 -3.493 -0.806 H10 8YB 46 8YB H11 H11 H 0 1 N N N -28.093 0.449 -11.165 2.929 -3.350 0.963 H11 8YB 47 8YB H12 H12 H 0 1 N N N -26.133 5.563 -16.258 -2.508 0.835 1.844 H12 8YB 48 8YB H13 H13 H 0 1 N N N -25.846 10.257 -17.779 -5.427 4.774 1.278 H13 8YB 49 8YB H14 H14 H 0 1 N N N -29.354 8.412 -15.459 -4.446 0.134 -2.201 H14 8YB 50 8YB H15 H15 H 0 1 N N N -30.157 9.467 -17.531 -6.853 -0.357 -2.324 H15 8YB 51 8YB H16 H16 H 0 1 N N N -30.679 8.070 -19.487 -7.854 -2.014 -0.806 H16 8YB 52 8YB H17 H17 H 0 1 N N N -29.556 4.592 -17.316 -4.042 -2.723 0.971 H17 8YB 53 8YB H18 H18 H 0 1 N N N -29.822 2.385 -13.389 0.459 -3.325 -0.115 H18 8YB 54 8YB H19 H19 H 0 1 N N N -25.369 6.077 -18.546 -3.467 1.956 3.811 H19 8YB 55 8YB H20 H20 H 0 1 N N N -25.209 8.415 -19.258 -4.926 3.917 3.528 H20 8YB 56 # 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 8YB CL3 C34 SING N N 1 8YB C33 C34 DOUB Y N 2 8YB C33 C32 SING Y N 3 8YB C34 C35 SING Y N 4 8YB C26 C25 DOUB Y N 5 8YB C26 C27 SING Y N 6 8YB C25 C24 SING Y N 7 8YB C32 C31 DOUB Y N 8 8YB C27 C28 DOUB Y N 9 8YB C35 C30 DOUB Y N 10 8YB O4 S3 DOUB N N 11 8YB C1 C2 SING N N 12 8YB C24 C23 DOUB Y N 13 8YB C2 S3 SING N N 14 8YB C31 C30 SING Y N 15 8YB C30 C18 SING N N 16 8YB C28 C23 SING Y N 17 8YB C28 CL2 SING N N 18 8YB S3 O5 DOUB N N 19 8YB S3 C6 SING N N 20 8YB C23 C21 SING N N 21 8YB C11 C6 DOUB Y N 22 8YB C11 C10 SING Y N 23 8YB C18 N17 SING Y N 24 8YB C18 C19 DOUB Y N 25 8YB C6 C7 SING Y N 26 8YB N17 C16 DOUB Y N 27 8YB C21 C19 SING N N 28 8YB C21 O22 DOUB N N 29 8YB C10 C9 DOUB Y N 30 8YB C19 S20 SING Y N 31 8YB C16 N15 SING N N 32 8YB C16 S20 SING Y N 33 8YB C7 C8 DOUB Y N 34 8YB N15 C13 SING N N 35 8YB C9 C8 SING Y N 36 8YB C9 C12 SING N N 37 8YB C13 C12 SING N N 38 8YB C13 O14 DOUB N N 39 8YB C1 H1 SING N N 40 8YB C1 H2 SING N N 41 8YB C1 H3 SING N N 42 8YB C2 H4 SING N N 43 8YB C2 H5 SING N N 44 8YB C7 H6 SING N N 45 8YB C8 H7 SING N N 46 8YB C10 H8 SING N N 47 8YB C11 H9 SING N N 48 8YB C12 H10 SING N N 49 8YB C12 H11 SING N N 50 8YB C24 H12 SING N N 51 8YB C27 H13 SING N N 52 8YB C31 H14 SING N N 53 8YB C32 H15 SING N N 54 8YB C33 H16 SING N N 55 8YB C35 H17 SING N N 56 8YB N15 H18 SING N N 57 8YB C25 H19 SING N N 58 8YB C26 H20 SING N N 59 # 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 8YB InChI InChI 1.03 "InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)" 8YB InChIKey InChI 1.03 GRWNPFJXINLSNF-UHFFFAOYSA-N 8YB SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3Cl)c(n2)c4cccc(Cl)c4)cc1" 8YB SMILES CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(C(=O)c3ccccc3Cl)c(n2)c4cccc(Cl)c4)cc1" 8YB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3Cl)c4cccc(c4)Cl" 8YB SMILES "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3Cl)c4cccc(c4)Cl" # 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 8YB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-(3-chlorophenyl)-5-(2-chlorophenyl)carbonyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)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 8YB "Create component" 2017-03-23 EBI 8YB "Initial release" 2017-06-21 RCSB #