data_AU6 # _chem_comp.id AU6 _chem_comp.name "3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-17 _chem_comp.pdbx_modified_date 2016-08-12 _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 270.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AU6 _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 5I6D _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 AU6 OAB O1 O 0 1 N N N 1.850 34.109 2.036 -5.034 -2.299 -0.026 OAB AU6 1 AU6 CAO C1 C 0 1 N N N 0.775 34.474 1.553 -3.792 -1.842 -0.274 CAO AU6 2 AU6 OAD O2 O 0 1 N N N 0.818 35.265 0.578 -2.937 -2.601 -0.686 OAD AU6 3 AU6 CAT C2 C 0 1 Y N N -0.479 34.038 2.107 -3.468 -0.419 -0.045 CAT AU6 4 AU6 CAL C3 C 0 1 Y N N -0.610 33.597 3.427 -2.182 0.057 -0.301 CAL AU6 5 AU6 CAG C4 C 0 1 Y N N -1.588 34.066 1.308 -4.451 0.456 0.423 CAG AU6 6 AU6 CAE C5 C 0 1 Y N N -2.825 33.659 1.856 -4.146 1.785 0.636 CAE AU6 7 AU6 CAF C6 C 0 1 Y N N -2.937 33.220 3.168 -2.870 2.255 0.387 CAF AU6 8 AU6 CAS C7 C 0 1 Y N N -1.818 33.149 3.999 -1.887 1.394 -0.084 CAS AU6 9 AU6 NAN N1 N 0 1 N N N -1.805 32.797 5.300 -0.598 1.876 -0.340 NAN AU6 10 AU6 CAP C8 C 0 1 N N N -2.876 32.359 6.042 0.474 1.093 -0.105 CAP AU6 11 AU6 OAC O3 O 0 1 N N N -3.883 31.940 5.500 0.318 -0.060 0.249 OAC AU6 12 AU6 NAM N2 N 0 1 N N N -2.633 32.173 7.380 1.717 1.588 -0.262 NAM AU6 13 AU6 CAR C9 C 0 1 Y N N -3.550 31.727 8.283 2.828 0.749 -0.113 CAR AU6 14 AU6 CAJ C10 C 0 1 Y N N -3.585 32.380 9.503 3.953 0.937 -0.904 CAJ AU6 15 AU6 CAH C11 C 0 1 Y N N -4.481 31.999 10.526 5.048 0.109 -0.754 CAH AU6 16 AU6 CAQ C12 C 0 1 Y N N -5.390 30.989 10.280 5.024 -0.907 0.184 CAQ AU6 17 AU6 CAA C13 C 0 1 N N N -6.357 30.581 11.274 6.220 -1.810 0.345 CAA AU6 18 AU6 CAI C14 C 0 1 Y N N -5.374 30.353 9.050 3.905 -1.097 0.974 CAI AU6 19 AU6 CAK C15 C 0 1 Y N N -4.470 30.717 8.046 2.809 -0.269 0.832 CAK AU6 20 AU6 H1 H1 H 0 1 N N N 2.565 34.513 1.559 -5.198 -3.238 -0.191 H1 AU6 21 AU6 H2 H2 H 0 1 N N N 0.272 33.600 4.050 -1.419 -0.614 -0.667 H2 AU6 22 AU6 H3 H3 H 0 1 N N N -1.520 34.392 0.281 -5.449 0.093 0.619 H3 AU6 23 AU6 H4 H4 H 0 1 N N N -3.709 33.690 1.236 -4.907 2.460 0.998 H4 AU6 24 AU6 H5 H5 H 0 1 N N N -3.904 32.929 3.551 -2.638 3.296 0.555 H5 AU6 25 AU6 H6 H6 H 0 1 N N N -0.927 32.861 5.774 -0.476 2.774 -0.686 H6 AU6 26 AU6 H7 H7 H 0 1 N N N -1.715 32.380 7.717 1.843 2.525 -0.479 H7 AU6 27 AU6 H8 H8 H 0 1 N N N -2.908 33.204 9.677 3.972 1.731 -1.637 H8 AU6 28 AU6 H9 H9 H 0 1 N N N -4.456 32.491 11.487 5.923 0.254 -1.370 H9 AU6 29 AU6 H10 H10 H 0 1 N N N -5.929 29.781 11.896 6.897 -1.387 1.087 H10 AU6 30 AU6 H11 H11 H 0 1 N N N -6.614 31.441 11.910 5.890 -2.795 0.673 H11 AU6 31 AU6 H12 H12 H 0 1 N N N -7.264 30.211 10.773 6.739 -1.900 -0.610 H12 AU6 32 AU6 H13 H13 H 0 1 N N N -6.077 29.556 8.861 3.890 -1.891 1.706 H13 AU6 33 AU6 H14 H14 H 0 1 N N N -4.489 30.214 7.091 1.937 -0.414 1.452 H14 AU6 34 # 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 AU6 OAD CAO DOUB N N 1 AU6 CAG CAE DOUB Y N 2 AU6 CAG CAT SING Y N 3 AU6 CAO OAB SING N N 4 AU6 CAO CAT SING N N 5 AU6 CAE CAF SING Y N 6 AU6 CAT CAL DOUB Y N 7 AU6 CAF CAS DOUB Y N 8 AU6 CAL CAS SING Y N 9 AU6 CAS NAN SING N N 10 AU6 NAN CAP SING N N 11 AU6 OAC CAP DOUB N N 12 AU6 CAP NAM SING N N 13 AU6 NAM CAR SING N N 14 AU6 CAK CAR DOUB Y N 15 AU6 CAK CAI SING Y N 16 AU6 CAR CAJ SING Y N 17 AU6 CAI CAQ DOUB Y N 18 AU6 CAJ CAH DOUB Y N 19 AU6 CAQ CAH SING Y N 20 AU6 CAQ CAA SING N N 21 AU6 OAB H1 SING N N 22 AU6 CAL H2 SING N N 23 AU6 CAG H3 SING N N 24 AU6 CAE H4 SING N N 25 AU6 CAF H5 SING N N 26 AU6 NAN H6 SING N N 27 AU6 NAM H7 SING N N 28 AU6 CAJ H8 SING N N 29 AU6 CAH H9 SING N N 30 AU6 CAA H10 SING N N 31 AU6 CAA H11 SING N N 32 AU6 CAA H12 SING N N 33 AU6 CAI H13 SING N N 34 AU6 CAK H14 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 AU6 SMILES ACDLabs 12.01 "OC(c1cc(ccc1)NC(Nc2ccc(C)cc2)=O)=O" AU6 InChI InChI 1.03 "InChI=1S/C15H14N2O3/c1-10-5-7-12(8-6-10)16-15(20)17-13-4-2-3-11(9-13)14(18)19/h2-9H,1H3,(H,18,19)(H2,16,17,20)" AU6 InChIKey InChI 1.03 TYCRWVKJQQIRNE-UHFFFAOYSA-N AU6 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(NC(=O)Nc2cccc(c2)C(O)=O)cc1" AU6 SMILES CACTVS 3.385 "Cc1ccc(NC(=O)Nc2cccc(c2)C(O)=O)cc1" AU6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1)NC(=O)Nc2cccc(c2)C(=O)O" AU6 SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1)NC(=O)Nc2cccc(c2)C(=O)O" # 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 AU6 "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid" AU6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[(4-methylphenyl)carbamoylamino]benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AU6 "Create component" 2016-02-17 EBI AU6 "Initial release" 2016-08-17 RCSB #