data_7B1 # _chem_comp.id 7B1 _chem_comp.name "N-(5-sulfamoyl-1,3-benzoxazol-2-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-27 _chem_comp.pdbx_modified_date 2017-08-04 _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 317.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7B1 _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 5TFX _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 7B1 C20 C1 C 0 1 Y N N -2.258 11.812 80.246 -7.359 -0.647 0.023 C20 7B1 1 7B1 C19 C2 C 0 1 Y N N -3.532 11.399 80.539 -6.981 0.684 0.041 C19 7B1 2 7B1 C21 C3 C 0 1 Y N N -1.182 10.955 80.371 -6.401 -1.645 0.001 C21 7B1 3 7B1 C18 C4 C 0 1 Y N N -3.747 10.106 80.972 -5.644 1.024 0.035 C18 7B1 4 7B1 C22 C5 C 0 1 Y N N -1.392 9.665 80.798 -5.061 -1.319 -0.004 C22 7B1 5 7B1 C9 C6 C 0 1 Y N N -0.219 3.587 84.709 1.877 1.884 -0.012 C9 7B1 6 7B1 C10 C7 C 0 1 Y N N -0.843 2.620 85.437 3.199 1.488 -0.029 C10 7B1 7 7B1 C16 C8 C 0 1 Y N N -3.026 3.586 85.056 2.540 -0.818 -0.069 C16 7B1 8 7B1 C17 C9 C 0 1 Y N N -2.687 9.262 81.093 -4.672 0.022 0.013 C17 7B1 9 7B1 C6 C10 C 0 1 Y N N -2.375 4.536 84.301 1.200 -0.432 -0.042 C6 7B1 10 7B1 C7 C11 C 0 1 Y N N -1.008 4.535 84.146 0.870 0.932 -0.019 C7 7B1 11 7B1 C11 C12 C 0 1 Y N N -2.215 2.612 85.601 3.529 0.141 -0.058 C11 7B1 12 7B1 C2 C13 C 0 1 N N N -2.979 7.905 81.575 -3.238 0.379 0.006 C2 7B1 13 7B1 C4 C14 C 0 1 Y N N -1.913 6.275 82.939 -0.962 -0.257 -0.022 C4 7B1 14 7B1 N14 N1 N 0 1 N N N -2.376 -0.133 86.028 5.704 -0.512 1.496 N14 7B1 15 7B1 N5 N2 N 0 1 Y N N -2.969 5.620 83.654 0.024 -1.116 -0.044 N5 7B1 16 7B1 N3 N3 N 0 1 N N N -1.916 7.451 82.221 -2.302 -0.591 -0.016 N3 7B1 17 7B1 O8 O1 O 0 1 Y N N -0.608 5.551 83.401 -0.481 0.998 -0.007 O8 7B1 18 7B1 O1 O2 O 0 1 N N N -3.999 7.274 81.467 -2.902 1.547 0.021 O1 7B1 19 7B1 O13 O3 O 0 1 N N N -2.323 1.491 87.947 5.259 -1.646 -0.650 O13 7B1 20 7B1 O15 O4 O 0 1 N N N -4.327 1.418 86.485 5.949 0.755 -0.607 O15 7B1 21 7B1 S12 S1 S 0 1 N N N -2.880 1.307 86.617 5.222 -0.345 -0.079 S12 7B1 22 7B1 H1 H1 H 0 1 N N N -2.093 12.826 79.911 -8.407 -0.908 0.032 H1 7B1 23 7B1 H2 H2 H 0 1 N N N -4.362 12.081 80.432 -7.734 1.458 0.058 H2 7B1 24 7B1 H3 H3 H 0 1 N N N -0.184 11.295 80.135 -6.704 -2.682 -0.013 H3 7B1 25 7B1 H4 H4 H 0 1 N N N -4.745 9.769 81.212 -5.350 2.063 0.048 H4 7B1 26 7B1 H5 H5 H 0 1 N N N -0.565 8.978 80.902 -4.314 -2.099 -0.021 H5 7B1 27 7B1 H6 H6 H 0 1 N N N 0.854 3.598 84.586 1.628 2.935 0.010 H6 7B1 28 7B1 H7 H7 H 0 1 N N N -0.252 1.842 85.897 3.982 2.231 -0.020 H7 7B1 29 7B1 H8 H8 H 0 1 N N N -4.095 3.602 85.210 2.802 -1.866 -0.091 H8 7B1 30 7B1 H9 H9 H 0 1 N N N -2.745 -0.872 86.592 5.076 -0.344 2.216 H9 7B1 31 7B1 H10 H10 H 0 1 N N N -2.698 -0.240 85.087 6.615 -0.777 1.699 H10 7B1 32 7B1 H11 H11 H 0 1 N N N -1.073 7.988 82.186 -2.570 -1.523 -0.027 H11 7B1 33 # 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 7B1 C20 C21 DOUB Y N 1 7B1 C20 C19 SING Y N 2 7B1 C21 C22 SING Y N 3 7B1 C19 C18 DOUB Y N 4 7B1 C22 C17 DOUB Y N 5 7B1 C18 C17 SING Y N 6 7B1 C17 C2 SING N N 7 7B1 O1 C2 DOUB N N 8 7B1 C2 N3 SING N N 9 7B1 N3 C4 SING N N 10 7B1 C4 O8 SING Y N 11 7B1 C4 N5 DOUB Y N 12 7B1 O8 C7 SING Y N 13 7B1 N5 C6 SING Y N 14 7B1 C7 C6 DOUB Y N 15 7B1 C7 C9 SING Y N 16 7B1 C6 C16 SING Y N 17 7B1 C9 C10 DOUB Y N 18 7B1 C16 C11 DOUB Y N 19 7B1 C10 C11 SING Y N 20 7B1 C11 S12 SING N N 21 7B1 N14 S12 SING N N 22 7B1 O15 S12 DOUB N N 23 7B1 S12 O13 DOUB N N 24 7B1 C20 H1 SING N N 25 7B1 C19 H2 SING N N 26 7B1 C21 H3 SING N N 27 7B1 C18 H4 SING N N 28 7B1 C22 H5 SING N N 29 7B1 C9 H6 SING N N 30 7B1 C10 H7 SING N N 31 7B1 C16 H8 SING N N 32 7B1 N14 H9 SING N N 33 7B1 N14 H10 SING N N 34 7B1 N3 H11 SING N N 35 # 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 7B1 SMILES ACDLabs 12.01 "c1ccc(cc1)C(Nc3oc2ccc(cc2n3)S(N)(=O)=O)=O" 7B1 InChI InChI 1.03 "InChI=1S/C14H11N3O4S/c15-22(19,20)10-6-7-12-11(8-10)16-14(21-12)17-13(18)9-4-2-1-3-5-9/h1-8H,(H2,15,19,20)(H,16,17,18)" 7B1 InChIKey InChI 1.03 UWRXFOQPZCPECA-UHFFFAOYSA-N 7B1 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc2oc(NC(=O)c3ccccc3)nc2c1" 7B1 SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc2oc(NC(=O)c3ccccc3)nc2c1" 7B1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)Nc2nc3cc(ccc3o2)S(=O)(=O)N" 7B1 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)Nc2nc3cc(ccc3o2)S(=O)(=O)N" # 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 7B1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(5-sulfamoyl-1,3-benzoxazol-2-yl)benzamide" 7B1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(5-sulfamoyl-1,3-benzoxazol-2-yl)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 7B1 "Create component" 2016-09-27 RCSB 7B1 "Initial release" 2017-08-09 RCSB #