data_73U # _chem_comp.id 73U _chem_comp.name "5-[4-methyl-4'-(methylamino)[1,1'-biphenyl]-3-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-19 _chem_comp.pdbx_modified_date 2017-04-07 _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 331.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 73U _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 5T19 _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 73U C10 C1 C 0 1 Y N N -1.399 67.207 0.408 3.975 -1.676 0.005 C10 73U 1 73U C13 C2 C 0 1 Y N N -1.337 61.449 2.588 -1.111 0.761 0.250 C13 73U 2 73U C15 C3 C 0 1 N N N -0.004 59.432 1.812 -2.567 2.801 0.343 C15 73U 3 73U C17 C4 C 0 1 Y N N -0.310 62.947 0.438 1.175 2.333 0.197 C17 73U 4 73U C20 C5 C 0 1 N N N -3.630 59.275 4.687 -4.131 -1.408 1.046 C20 73U 5 73U C02 C6 C 0 1 N N N -3.731 69.576 1.884 7.586 -0.660 -0.094 C02 73U 6 73U N04 N1 N 0 1 N N N -3.189 68.847 0.785 6.379 -1.490 -0.072 N04 73U 7 73U C05 C7 C 0 1 Y N N -2.656 67.531 0.917 5.121 -0.888 -0.015 C05 73U 8 73U C06 C8 C 0 1 Y N N -3.412 66.547 1.534 5.014 0.497 0.021 C06 73U 9 73U C07 C9 C 0 1 Y N N -2.905 65.266 1.661 3.772 1.093 0.078 C07 73U 10 73U C08 C10 C 0 1 Y N N -1.646 64.949 1.177 2.623 0.305 0.098 C08 73U 11 73U C09 C11 C 0 1 Y N N -0.887 65.916 0.535 2.731 -1.085 0.062 C09 73U 12 73U C11 C12 C 0 1 Y N N -1.189 63.523 1.341 1.285 0.943 0.160 C11 73U 13 73U C12 C13 C 0 1 Y N N -1.706 62.775 2.396 0.137 0.157 0.187 C12 73U 14 73U C14 C14 C 0 1 Y N N -0.448 60.872 1.676 -1.211 2.146 0.281 C14 73U 15 73U C16 C15 C 0 1 Y N N 0.062 61.620 0.616 -0.070 2.926 0.254 C16 73U 16 73U N18 N2 N 0 1 N N N -1.917 60.737 3.692 -2.266 -0.024 0.276 N18 73U 17 73U C19 C16 C 0 1 N N N -3.416 60.039 3.591 -2.911 -0.642 1.442 C19 73U 18 73U O21 O1 O 0 1 N N N -4.585 58.571 4.881 -4.821 -2.000 1.849 O21 73U 19 73U N22 N3 N 0 1 N N N -2.470 59.456 5.656 -4.408 -1.385 -0.266 N22 73U 20 73U S23 S1 S 0 1 N N N -1.399 60.541 4.962 -3.230 -0.474 -1.009 S23 73U 21 73U O24 O2 O 0 1 N N N -0.045 60.022 4.943 -3.857 0.704 -1.496 O24 73U 22 73U O25 O3 O 0 1 N N N -1.462 61.735 5.758 -2.464 -1.357 -1.818 O25 73U 23 73U H1 H1 H 0 1 N N N -0.814 67.966 -0.091 4.060 -2.752 -0.027 H1 73U 24 73U H2 H2 H 0 1 N N N 0.900 59.384 2.436 -2.856 2.938 1.385 H2 73U 25 73U H3 H3 H 0 1 N N N -0.806 58.844 2.282 -2.526 3.770 -0.153 H3 73U 26 73U H4 H4 H 0 1 N N N 0.216 59.021 0.816 -3.300 2.167 -0.156 H4 73U 27 73U H5 H5 H 0 1 N N N 0.080 63.520 -0.390 2.064 2.945 0.176 H5 73U 28 73U H6 H6 H 0 1 N N N -4.077 70.561 1.537 7.626 -0.052 0.810 H6 73U 29 73U H7 H7 H 0 1 N N N -4.578 69.019 2.311 8.467 -1.301 -0.139 H7 73U 30 73U H8 H8 H 0 1 N N N -2.956 69.711 2.653 7.565 -0.010 -0.969 H8 73U 31 73U H9 H9 H 0 1 N N N -2.448 69.410 0.419 6.454 -2.456 -0.098 H9 73U 32 73U H10 H10 H 0 1 N N N -4.395 66.780 1.915 5.905 1.107 0.005 H10 73U 33 73U H11 H11 H 0 1 N N N -3.498 64.503 2.144 3.690 2.169 0.106 H11 73U 34 73U H12 H12 H 0 1 N N N 0.088 65.673 0.139 1.842 -1.697 0.078 H12 73U 35 73U H13 H13 H 0 1 N N N -2.407 63.234 3.078 0.216 -0.920 0.159 H13 73U 36 73U H14 H14 H 0 1 N N N 0.755 61.163 -0.075 -0.153 4.003 0.282 H14 73U 37 73U H15 H15 H 0 1 N N N -4.184 60.825 3.536 -3.193 0.138 2.149 H15 73U 38 73U H16 H16 H 0 1 N N N -3.468 59.411 2.690 -2.205 -1.319 1.923 H16 73U 39 73U H17 H17 H 0 1 N N N -2.366 59.009 6.544 -5.157 -1.821 -0.702 H17 73U 40 # 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 73U C10 C09 DOUB Y N 1 73U C10 C05 SING Y N 2 73U C17 C16 DOUB Y N 3 73U C17 C11 SING Y N 4 73U C09 C08 SING Y N 5 73U C16 C14 SING Y N 6 73U N04 C05 SING N N 7 73U N04 C02 SING N N 8 73U C05 C06 DOUB Y N 9 73U C08 C11 SING N N 10 73U C08 C07 DOUB Y N 11 73U C11 C12 DOUB Y N 12 73U C06 C07 SING Y N 13 73U C14 C15 SING N N 14 73U C14 C13 DOUB Y N 15 73U C12 C13 SING Y N 16 73U C13 N18 SING N N 17 73U C19 N18 SING N N 18 73U C19 C20 SING N N 19 73U N18 S23 SING N N 20 73U C20 O21 DOUB N N 21 73U C20 N22 SING N N 22 73U O24 S23 DOUB N N 23 73U S23 N22 SING N N 24 73U S23 O25 DOUB N N 25 73U C10 H1 SING N N 26 73U C15 H2 SING N N 27 73U C15 H3 SING N N 28 73U C15 H4 SING N N 29 73U C17 H5 SING N N 30 73U C02 H6 SING N N 31 73U C02 H7 SING N N 32 73U C02 H8 SING N N 33 73U N04 H9 SING N N 34 73U C06 H10 SING N N 35 73U C07 H11 SING N N 36 73U C09 H12 SING N N 37 73U C12 H13 SING N N 38 73U C16 H14 SING N N 39 73U C19 H15 SING N N 40 73U C19 H16 SING N N 41 73U N22 H17 SING N N 42 # 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 73U SMILES ACDLabs 12.01 "c1cc(ccc1NC)c3ccc(c(N2S(NC(=O)C2)(=O)=O)c3)C" 73U InChI InChI 1.03 "InChI=1S/C16H17N3O3S/c1-11-3-4-13(12-5-7-14(17-2)8-6-12)9-15(11)19-10-16(20)18-23(19,21)22/h3-9,17H,10H2,1-2H3,(H,18,20)" 73U InChIKey InChI 1.03 UALKFLWWOUIKBS-UHFFFAOYSA-N 73U SMILES_CANONICAL CACTVS 3.385 "CNc1ccc(cc1)c2ccc(C)c(c2)N3CC(=O)N[S]3(=O)=O" 73U SMILES CACTVS 3.385 "CNc1ccc(cc1)c2ccc(C)c(c2)N3CC(=O)N[S]3(=O)=O" 73U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1ccc(cc1N2CC(=O)NS2(=O)=O)c3ccc(cc3)NC" 73U SMILES "OpenEye OEToolkits" 2.0.5 "Cc1ccc(cc1N2CC(=O)NS2(=O)=O)c3ccc(cc3)NC" # 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 73U "SYSTEMATIC NAME" ACDLabs 12.01 "5-[4-methyl-4'-(methylamino)[1,1'-biphenyl]-3-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione" 73U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "5-[2-methyl-5-[4-(methylamino)phenyl]phenyl]-1,1-bis(oxidanylidene)-1,2,5-thiadiazolidin-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 73U "Create component" 2016-08-19 RCSB 73U "Initial release" 2017-04-12 RCSB #