data_OUL # _chem_comp.id OUL _chem_comp.name "4-(4-aminocarbonylphenoxy)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms OUL35 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-25 _chem_comp.pdbx_modified_date 2020-06-17 _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 256.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OUL _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 6EK3 _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 OUL CAF C1 C 0 1 Y N N -33.358 15.520 168.118 1.497 0.354 -1.181 CAF OUL 1 OUL CAE C2 C 0 1 Y N N -34.468 16.235 167.639 2.691 -0.331 -1.134 CAE OUL 2 OUL CAD C3 C 0 1 Y N N -35.739 16.056 168.207 3.547 -0.165 -0.043 CAD OUL 3 OUL CAB C4 C 0 1 N N N -36.842 16.790 167.696 4.828 -0.897 0.011 CAB OUL 4 OUL OAC O1 O 0 1 N N N -36.685 17.681 166.853 5.139 -1.646 -0.895 OAC OUL 5 OUL NAA N1 N 0 1 N N N -38.054 16.364 168.064 5.653 -0.736 1.065 NAA OUL 6 OUL CAS C5 C 0 1 Y N N -35.896 15.141 169.254 3.188 0.696 0.998 CAS OUL 7 OUL CAR C6 C 0 1 Y N N -34.792 14.421 169.741 1.993 1.378 0.944 CAR OUL 8 OUL CAG C7 C 0 1 Y N N -33.511 14.616 169.182 1.144 1.210 -0.144 CAG OUL 9 OUL OAH O2 O 0 1 N N N -32.436 13.841 169.628 -0.031 1.887 -0.196 OAH OUL 10 OUL CAI C8 C 0 1 Y N N -31.327 14.277 170.281 -1.182 1.174 -0.109 CAI OUL 11 OUL CAJ C9 C 0 1 Y N N -31.429 15.272 171.232 -1.135 -0.189 0.156 CAJ OUL 12 OUL CAK C10 C 0 1 Y N N -30.311 15.673 171.938 -2.301 -0.916 0.246 CAK OUL 13 OUL CAL C11 C 0 1 Y N N -29.070 15.087 171.706 -3.533 -0.282 0.069 CAL OUL 14 OUL CAO C12 C 0 1 N N N -27.918 15.544 172.388 -4.785 -1.057 0.164 CAO OUL 15 OUL OAQ O3 O 0 1 N N N -26.812 15.512 171.839 -4.746 -2.250 0.396 OAQ OUL 16 OUL NAP N2 N 0 1 N N N -28.069 16.026 173.617 -5.973 -0.443 -0.007 NAP OUL 17 OUL CAM C13 C 0 1 Y N N -28.978 14.074 170.742 -3.576 1.089 -0.198 CAM OUL 18 OUL CAN C14 C 0 1 Y N N -30.114 13.638 170.021 -2.406 1.811 -0.280 CAN OUL 19 OUL H1 H1 H 0 1 N N N -32.387 15.665 167.668 0.837 0.229 -2.026 H1 OUL 20 OUL H2 H2 H 0 1 N N N -34.342 16.931 166.823 2.964 -0.996 -1.940 H2 OUL 21 OUL H3 H3 H 0 1 N N N -38.872 16.768 167.654 5.405 -0.139 1.788 H3 OUL 22 OUL H4 H4 H 0 1 N N N -38.143 15.641 168.749 6.494 -1.217 1.100 H4 OUL 23 OUL H5 H5 H 0 1 N N N -36.872 14.987 169.690 3.848 0.827 1.843 H5 OUL 24 OUL H6 H6 H 0 1 N N N -34.924 13.715 170.547 1.715 2.043 1.747 H6 OUL 25 OUL H7 H7 H 0 1 N N N -32.384 15.738 171.425 -0.182 -0.679 0.293 H7 OUL 26 OUL H8 H8 H 0 1 N N N -30.401 16.452 172.680 -2.263 -1.976 0.452 H8 OUL 27 OUL H9 H9 H 0 1 N N N -27.277 16.373 174.119 -6.004 0.509 -0.192 H9 OUL 28 OUL H10 H10 H 0 1 N N N -28.975 16.041 174.040 -6.796 -0.952 0.056 H10 OUL 29 OUL H11 H11 H 0 1 N N N -28.020 13.617 170.546 -4.527 1.584 -0.335 H11 OUL 30 OUL H12 H12 H 0 1 N N N -30.045 12.840 169.296 -2.439 2.871 -0.481 H12 OUL 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 OUL OAC CAB DOUB N N 1 OUL CAE CAF DOUB Y N 2 OUL CAE CAD SING Y N 3 OUL CAB NAA SING N N 4 OUL CAB CAD SING N N 5 OUL CAF CAG SING Y N 6 OUL CAD CAS DOUB Y N 7 OUL CAG OAH SING N N 8 OUL CAG CAR DOUB Y N 9 OUL CAS CAR SING Y N 10 OUL OAH CAI SING N N 11 OUL CAN CAI DOUB Y N 12 OUL CAN CAM SING Y N 13 OUL CAI CAJ SING Y N 14 OUL CAM CAL DOUB Y N 15 OUL CAJ CAK DOUB Y N 16 OUL CAL CAK SING Y N 17 OUL CAL CAO SING N N 18 OUL OAQ CAO DOUB N N 19 OUL CAO NAP SING N N 20 OUL CAF H1 SING N N 21 OUL CAE H2 SING N N 22 OUL NAA H3 SING N N 23 OUL NAA H4 SING N N 24 OUL CAS H5 SING N N 25 OUL CAR H6 SING N N 26 OUL CAJ H7 SING N N 27 OUL CAK H8 SING N N 28 OUL NAP H9 SING N N 29 OUL NAP H10 SING N N 30 OUL CAM H11 SING N N 31 OUL CAN H12 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 OUL InChI InChI 1.03 "InChI=1S/C14H12N2O3/c15-13(17)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(16)18/h1-8H,(H2,15,17)(H2,16,18)" OUL InChIKey InChI 1.03 XZRCQWLPMXFGHE-UHFFFAOYSA-N OUL SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(Oc2ccc(cc2)C(N)=O)cc1" OUL SMILES CACTVS 3.385 "NC(=O)c1ccc(Oc2ccc(cc2)C(N)=O)cc1" OUL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)N)Oc2ccc(cc2)C(=O)N" OUL SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(=O)N)Oc2ccc(cc2)C(=O)N" # _pdbx_chem_comp_identifier.comp_id OUL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-(4-aminocarbonylphenoxy)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 OUL "Create component" 2017-09-25 EBI OUL "Initial release" 2018-07-25 RCSB OUL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OUL _pdbx_chem_comp_synonyms.name OUL35 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##