data_T86 # _chem_comp.id T86 _chem_comp.name "3-[(2,4-dichlorophenyl)carbonylamino]-4-methoxy-~{N}-oxidanyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 Cl2 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-08 _chem_comp.pdbx_modified_date 2018-10-26 _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 355.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T86 _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 6HU0 _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 T86 CL1 CL1 CL 0 0 N N N 77.310 27.868 63.926 6.615 -0.108 -0.351 CL1 T86 1 T86 CL2 CL2 CL 0 0 N N N 81.554 28.586 67.136 2.079 2.548 0.885 CL2 T86 2 T86 C1 C1 C 0 1 Y N N 79.120 29.637 67.675 2.118 0.005 -0.077 C1 T86 3 T86 C2 C2 C 0 1 Y N N 79.885 28.879 66.788 2.872 1.118 0.305 C2 T86 4 T86 C3 C3 C 0 1 Y N N 79.345 28.341 65.635 4.250 1.076 0.218 C3 T86 5 T86 C4 C4 C 0 1 Y N N 78.011 28.566 65.362 4.883 -0.064 -0.245 C4 T86 6 T86 C5 C5 C 0 1 Y N N 77.216 29.309 66.203 4.140 -1.170 -0.625 C5 T86 7 T86 C6 C6 C 0 1 Y N N 77.762 29.841 67.356 2.765 -1.144 -0.539 C6 T86 8 T86 C12 C7 C 0 1 N N N 79.569 30.306 68.959 0.645 0.041 0.013 C12 T86 9 T86 N13 N1 N 0 1 N N N 79.007 31.472 69.282 -0.079 -1.034 -0.356 N13 T86 10 T86 C14 C8 C 0 1 Y N N 80.433 34.023 72.318 -4.229 -1.058 0.164 C14 T86 11 T86 C15 C9 C 0 1 Y N N 80.956 34.127 71.012 -3.573 0.131 -0.165 C15 T86 12 T86 C16 C10 C 0 1 Y N N 80.548 33.232 70.023 -2.187 0.137 -0.338 C16 T86 13 T86 C17 C11 C 0 1 Y N N 79.570 32.272 70.349 -1.469 -1.035 -0.183 C17 T86 14 T86 C18 C12 C 0 1 Y N N 79.074 32.184 71.657 -2.132 -2.219 0.146 C18 T86 15 T86 C19 C13 C 0 1 Y N N 79.506 33.053 72.642 -3.509 -2.223 0.318 C19 T86 16 T86 O23 O1 O 0 1 N N N 80.082 29.444 69.818 0.085 1.041 0.420 O23 T86 17 T86 O24 O2 O 0 1 N N N 78.117 31.196 71.884 -1.427 -3.370 0.298 O24 T86 18 T86 C25 C14 C 0 1 N N N 77.478 30.840 72.958 -2.167 -4.545 0.635 C25 T86 19 T86 C26 C15 C 0 1 N N N 81.784 35.234 70.474 -4.344 1.379 -0.330 C26 T86 20 T86 N27 N2 N 0 1 N N N 82.017 36.488 71.352 -5.681 1.372 -0.163 N27 T86 21 T86 O28 O3 O 0 1 N N N 82.557 37.456 70.884 -6.421 2.570 -0.321 O28 T86 22 T86 O29 O4 O 0 1 N N N 82.321 35.217 69.384 -3.773 2.413 -0.617 O29 T86 23 T86 H1 H1 H 0 1 N N N 79.954 27.757 64.962 4.834 1.936 0.512 H1 T86 24 T86 H2 H2 H 0 1 N N N 76.176 29.475 65.965 4.641 -2.057 -0.987 H2 T86 25 T86 H3 H3 H 0 1 N N N 77.140 30.421 68.022 2.188 -2.008 -0.835 H3 T86 26 T86 H4 H4 H 0 1 N N N 78.199 31.793 68.788 0.362 -1.807 -0.742 H4 T86 27 T86 H5 H5 H 0 1 N N N 80.764 34.715 73.078 -5.300 -1.063 0.303 H5 T86 28 T86 H6 H6 H 0 1 N N N 80.972 33.274 69.031 -1.677 1.054 -0.593 H6 T86 29 T86 H7 H7 H 0 1 N N N 79.124 32.974 73.649 -4.017 -3.140 0.577 H7 T86 30 T86 H8 H8 H 0 1 N N N 76.798 30.008 72.722 -2.683 -4.390 1.583 H8 T86 31 T86 H9 H9 H 0 1 N N N 78.199 30.519 73.724 -2.898 -4.750 -0.147 H9 T86 32 T86 H10 H10 H 0 1 N N N 76.896 31.692 73.337 -1.486 -5.390 0.727 H10 T86 33 T86 H11 H11 H 0 1 N N N 82.835 37.266 69.996 -7.372 2.466 -0.182 H11 T86 34 T86 H12 H12 H 0 1 N N N 81.719 36.493 72.307 -6.137 0.547 0.066 H12 T86 35 # 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 T86 CL1 C4 SING N N 1 T86 C4 C3 DOUB Y N 2 T86 C4 C5 SING Y N 3 T86 C3 C2 SING Y N 4 T86 C5 C6 DOUB Y N 5 T86 C2 CL2 SING N N 6 T86 C2 C1 DOUB Y N 7 T86 C6 C1 SING Y N 8 T86 C1 C12 SING N N 9 T86 C12 N13 SING N N 10 T86 C12 O23 DOUB N N 11 T86 N13 C17 SING N N 12 T86 O29 C26 DOUB N N 13 T86 C16 C17 DOUB Y N 14 T86 C16 C15 SING Y N 15 T86 C17 C18 SING Y N 16 T86 C26 C15 SING N N 17 T86 C26 N27 SING N N 18 T86 O28 N27 SING N N 19 T86 C15 C14 DOUB Y N 20 T86 C18 O24 SING N N 21 T86 C18 C19 DOUB Y N 22 T86 O24 C25 SING N N 23 T86 C14 C19 SING Y N 24 T86 C3 H1 SING N N 25 T86 C5 H2 SING N N 26 T86 C6 H3 SING N N 27 T86 N13 H4 SING N N 28 T86 C14 H5 SING N N 29 T86 C16 H6 SING N N 30 T86 C19 H7 SING N N 31 T86 C25 H8 SING N N 32 T86 C25 H9 SING N N 33 T86 C25 H10 SING N N 34 T86 O28 H11 SING N N 35 T86 N27 H12 SING N N 36 # 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 T86 InChI InChI 1.03 "InChI=1S/C15H12Cl2N2O4/c1-23-13-5-2-8(14(20)19-22)6-12(13)18-15(21)10-4-3-9(16)7-11(10)17/h2-7,22H,1H3,(H,18,21)(H,19,20)" T86 InChIKey InChI 1.03 DSWXYOCCSDFQSQ-UHFFFAOYSA-N T86 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1NC(=O)c2ccc(Cl)cc2Cl)C(=O)NO" T86 SMILES CACTVS 3.385 "COc1ccc(cc1NC(=O)c2ccc(Cl)cc2Cl)C(=O)NO" T86 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1NC(=O)c2ccc(cc2Cl)Cl)C(=O)NO" T86 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1NC(=O)c2ccc(cc2Cl)Cl)C(=O)NO" # 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 T86 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(2,4-dichlorophenyl)carbonylamino]-4-methoxy-~{N}-oxidanyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T86 "Create component" 2018-10-08 RCSB T86 "Initial release" 2018-10-31 RCSB #