data_T61 # _chem_comp.id T61 _chem_comp.name "3-benzamido-4-chloranyl-~{N}-oxidanyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-04 _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 290.702 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T61 _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 6HTG _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 T61 N N1 N 0 1 N N N 46.910 31.706 85.070 -4.885 -1.014 0.020 N T61 1 T61 C C1 C 0 1 N N N 46.699 32.709 85.914 -3.564 -1.223 -0.145 C T61 2 T61 O O1 O 0 1 N N N 47.213 32.735 87.029 -3.147 -2.345 -0.355 O T61 3 T61 C1 C2 C 0 1 Y N N 45.761 33.789 85.464 -2.621 -0.086 -0.070 C1 T61 4 T61 C10 C3 C 0 1 Y N N 43.067 38.970 91.402 5.775 -1.089 -0.122 C10 T61 5 T61 C11 C4 C 0 1 Y N N 44.344 39.297 91.008 5.196 0.078 -0.589 C11 T61 6 T61 C12 C5 C 0 1 Y N N 44.867 38.777 89.840 3.829 0.251 -0.513 C12 T61 7 T61 C13 C6 C 0 1 Y N N 45.479 34.870 86.297 -1.253 -0.300 -0.241 C13 T61 8 T61 C2 C7 C 0 1 Y N N 45.058 33.654 84.271 -3.098 1.205 0.165 C2 T61 9 T61 C3 C8 C 0 1 Y N N 44.034 34.531 83.959 -2.217 2.264 0.234 C3 T61 10 T61 C4 C9 C 0 1 Y N N 43.719 35.557 84.830 -0.860 2.052 0.070 C4 T61 11 T61 C5 C10 C 0 1 Y N N 44.458 35.775 85.990 -0.375 0.770 -0.170 C5 T61 12 T61 C6 C11 C 0 1 N N N 44.827 37.244 87.923 1.566 -0.575 0.119 C6 T61 13 T61 C7 C12 C 0 1 Y N N 44.111 37.913 89.050 3.030 -0.754 0.036 C7 T61 14 T61 C8 C13 C 0 1 Y N N 42.811 37.618 89.439 3.621 -1.928 0.504 C8 T61 15 T61 C9 C14 C 0 1 Y N N 42.300 38.137 90.616 4.989 -2.091 0.418 C9 T61 16 T61 N1 N2 N 0 1 N N N 44.091 36.835 86.866 0.998 0.560 -0.334 N1 T61 17 T61 O1 O2 O 0 1 N N N 47.634 30.596 85.504 -5.788 -2.103 -0.052 O1 T61 18 T61 O2 O3 O 0 1 N N N 46.044 37.135 87.953 0.873 -1.452 0.597 O2 T61 19 T61 CL CL1 CL 0 0 N N N 42.363 36.575 84.468 0.242 3.391 0.158 CL T61 20 T61 H1 H1 H 0 1 N N N 46.555 31.746 84.136 -5.217 -0.119 0.191 H1 T61 21 T61 H2 H2 H 0 1 N N N 42.667 39.365 92.324 6.845 -1.220 -0.184 H2 T61 22 T61 H3 H3 H 0 1 N N N 44.940 39.963 91.614 5.815 0.855 -1.013 H3 T61 23 T61 H4 H4 H 0 1 N N N 45.869 39.042 89.537 3.378 1.163 -0.877 H4 T61 24 T61 H5 H5 H 0 1 N N N 46.060 35.012 87.196 -0.879 -1.296 -0.427 H5 T61 25 T61 H6 H6 H 0 1 N N N 45.313 32.860 83.584 -4.157 1.374 0.293 H6 T61 26 T61 H7 H7 H 0 1 N N N 43.483 34.414 83.038 -2.588 3.262 0.416 H7 T61 27 T61 H8 H8 H 0 1 N N N 42.196 36.981 88.821 3.009 -2.709 0.930 H8 T61 28 T61 H9 H9 H 0 1 N N N 41.294 37.888 90.920 5.447 -2.999 0.781 H9 T61 29 T61 H10 H10 H 0 1 N N N 43.229 37.310 86.687 1.542 1.232 -0.775 H10 T61 30 T61 H11 H11 H 0 1 N N N 47.931 30.740 86.395 -6.713 -1.855 0.079 H11 T61 31 # 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 T61 C3 C2 DOUB Y N 1 T61 C3 C4 SING Y N 2 T61 C2 C1 SING Y N 3 T61 CL C4 SING N N 4 T61 C4 C5 DOUB Y N 5 T61 N O1 SING N N 6 T61 N C SING N N 7 T61 C1 C SING N N 8 T61 C1 C13 DOUB Y N 9 T61 C O DOUB N N 10 T61 C5 C13 SING Y N 11 T61 C5 N1 SING N N 12 T61 N1 C6 SING N N 13 T61 C6 O2 DOUB N N 14 T61 C6 C7 SING N N 15 T61 C7 C8 DOUB Y N 16 T61 C7 C12 SING Y N 17 T61 C8 C9 SING Y N 18 T61 C12 C11 DOUB Y N 19 T61 C9 C10 DOUB Y N 20 T61 C11 C10 SING Y N 21 T61 N H1 SING N N 22 T61 C10 H2 SING N N 23 T61 C11 H3 SING N N 24 T61 C12 H4 SING N N 25 T61 C13 H5 SING N N 26 T61 C2 H6 SING N N 27 T61 C3 H7 SING N N 28 T61 C8 H8 SING N N 29 T61 C9 H9 SING N N 30 T61 N1 H10 SING N N 31 T61 O1 H11 SING N N 32 # 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 T61 InChI InChI 1.03 "InChI=1S/C14H11ClN2O3/c15-11-7-6-10(14(19)17-20)8-12(11)16-13(18)9-4-2-1-3-5-9/h1-8,20H,(H,16,18)(H,17,19)" T61 InChIKey InChI 1.03 BBBOKCZDRCMPOZ-UHFFFAOYSA-N T61 SMILES_CANONICAL CACTVS 3.385 "ONC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2)c1" T61 SMILES CACTVS 3.385 "ONC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2)c1" T61 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)Nc2cc(ccc2Cl)C(=O)NO" T61 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)Nc2cc(ccc2Cl)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 T61 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-benzamido-4-chloranyl-~{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 T61 "Create component" 2018-10-04 EBI T61 "Initial release" 2018-10-31 RCSB #