data_E0L # _chem_comp.id E0L _chem_comp.name "3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H15 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}benzoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-27 _chem_comp.pdbx_modified_date 2021-03-13 _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 337.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E0L _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 6KZX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 E0L C4 C1 C 0 1 Y N N 24.789 5.171 -9.733 3.300 -1.116 -0.272 C4 E0L 1 E0L C14 C2 C 0 1 N N N 28.347 5.280 -8.377 -0.433 -0.976 0.237 C14 E0L 2 E0L C5 C3 C 0 1 Y N N 24.007 4.782 -8.535 3.653 0.219 -0.005 C5 E0L 3 E0L C6 C4 C 0 1 Y N N 22.537 4.658 -8.686 4.997 0.602 -0.089 C6 E0L 4 E0L C7 C5 C 0 1 N N N 26.182 5.325 -9.692 1.946 -1.520 -0.194 C7 E0L 5 E0L C9 C6 C 0 1 N N N 25.999 4.698 -7.315 1.392 0.796 0.418 C9 E0L 6 E0L C12 C7 C 0 1 N N N 20.348 4.262 -7.652 6.774 2.323 0.085 C12 E0L 7 E0L C3 C8 C 0 1 Y N N 24.123 5.421 -10.921 4.296 -2.043 -0.622 C3 E0L 8 E0L C1 C9 C 0 1 Y N N 21.986 4.923 -9.932 5.957 -0.333 -0.431 C1 E0L 9 E0L C2 C10 C 0 1 Y N N 22.746 5.302 -11.022 5.600 -1.648 -0.697 C2 E0L 10 E0L O13 O1 O 0 1 N N N 26.551 4.506 -6.208 0.556 1.628 0.720 O13 E0L 11 E0L C17 C11 C 0 1 Y N N 30.177 5.505 -6.877 -2.735 -0.378 0.303 C17 E0L 12 E0L C18 C12 C 0 1 Y N N 30.336 6.011 -5.619 -3.136 -1.688 0.541 C18 E0L 13 E0L C19 C13 C 0 1 Y N N 31.571 6.417 -5.148 -4.472 -2.033 0.454 C19 E0L 14 E0L C21 C14 C 0 1 Y N N 32.537 5.895 -7.266 -5.024 0.238 -0.110 C21 E0L 15 E0L C22 C15 C 0 1 Y N N 31.295 5.444 -7.738 -3.676 0.586 -0.023 C22 E0L 16 E0L C23 C16 C 0 1 N N N 33.746 5.849 -8.133 -6.033 1.260 -0.458 C23 E0L 17 E0L O25 O2 O 0 1 N N N 33.622 5.114 -9.109 -5.689 2.406 -0.667 O25 E0L 18 E0L O24 O3 O 0 1 N N N 34.805 6.485 -7.876 -7.333 0.920 -0.542 O24 E0L 19 E0L C20 C17 C 0 1 Y N N 32.686 6.362 -5.964 -5.416 -1.081 0.131 C20 E0L 20 E0L N15 N1 N 0 1 N N N 28.896 5.231 -7.171 -1.383 -0.033 0.397 N15 E0L 21 E0L O16 O4 O 0 1 N N N 28.993 5.533 -9.342 -0.747 -2.149 0.167 O16 E0L 22 E0L C8 C18 C 0 1 N N N 26.845 5.105 -8.491 0.984 -0.587 0.147 C8 E0L 23 E0L N10 N2 N 0 1 N N N 24.644 4.572 -7.380 2.689 1.146 0.335 N10 E0L 24 E0L N11 N3 N 0 1 N N N 21.782 4.327 -7.638 5.367 1.925 0.173 N11 E0L 25 E0L H1 H1 H 0 1 N N N 26.730 5.610 -10.578 1.667 -2.544 -0.398 H1 E0L 26 E0L H2 H2 H 0 1 N N N 19.984 3.965 -6.657 7.140 2.142 -0.925 H2 E0L 27 E0L H3 H3 H 0 1 N N N 19.939 5.249 -7.912 6.867 3.383 0.320 H3 E0L 28 E0L H4 H4 H 0 1 N N N 20.022 3.522 -8.398 7.361 1.740 0.794 H4 E0L 29 E0L H5 H5 H 0 1 N N N 24.691 5.716 -11.791 4.030 -3.068 -0.832 H5 E0L 30 E0L H6 H6 H 0 1 N N N 20.917 4.829 -10.055 6.994 -0.036 -0.495 H6 E0L 31 E0L H7 H7 H 0 1 N N N 22.261 5.508 -11.965 6.361 -2.365 -0.966 H7 E0L 32 E0L H8 H8 H 0 1 N N N 29.474 6.096 -4.974 -2.401 -2.438 0.795 H8 E0L 33 E0L H9 H9 H 0 1 N N N 31.665 6.780 -4.135 -4.777 -3.052 0.640 H9 E0L 34 E0L H10 H10 H 0 1 N N N 31.196 5.057 -8.741 -3.366 1.604 -0.208 H10 E0L 35 E0L H11 H11 H 0 1 N N N 35.456 6.300 -8.543 -7.957 1.623 -0.772 H11 E0L 36 E0L H12 H12 H 0 1 N N N 33.653 6.675 -5.598 -6.458 -1.355 0.064 H12 E0L 37 E0L H13 H13 H 0 1 N N N 28.302 4.966 -6.412 -1.128 0.886 0.577 H13 E0L 38 E0L H14 H14 H 0 1 N N N 24.126 4.322 -6.562 2.950 2.063 0.516 H14 E0L 39 E0L H15 H15 H 0 1 N N N 22.089 3.416 -7.364 4.692 2.579 0.412 H15 E0L 40 # # 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 E0L C2 C3 DOUB Y N 1 E0L C2 C1 SING Y N 2 E0L C3 C4 SING Y N 3 E0L C1 C6 DOUB Y N 4 E0L C4 C7 SING N N 5 E0L C4 C5 DOUB Y N 6 E0L C7 C8 DOUB N N 7 E0L O16 C14 DOUB N N 8 E0L O25 C23 DOUB N N 9 E0L C6 C5 SING Y N 10 E0L C6 N11 SING N N 11 E0L C5 N10 SING N N 12 E0L C8 C14 SING N N 13 E0L C8 C9 SING N N 14 E0L C14 N15 SING N N 15 E0L C23 O24 SING N N 16 E0L C23 C21 SING N N 17 E0L C22 C21 DOUB Y N 18 E0L C22 C17 SING Y N 19 E0L C12 N11 SING N N 20 E0L N10 C9 SING N N 21 E0L C9 O13 DOUB N N 22 E0L C21 C20 SING Y N 23 E0L N15 C17 SING N N 24 E0L C17 C18 DOUB Y N 25 E0L C20 C19 DOUB Y N 26 E0L C18 C19 SING Y N 27 E0L C7 H1 SING N N 28 E0L C12 H2 SING N N 29 E0L C12 H3 SING N N 30 E0L C12 H4 SING N N 31 E0L C3 H5 SING N N 32 E0L C1 H6 SING N N 33 E0L C2 H7 SING N N 34 E0L C18 H8 SING N N 35 E0L C19 H9 SING N N 36 E0L C22 H10 SING N N 37 E0L O24 H11 SING N N 38 E0L C20 H12 SING N N 39 E0L N15 H13 SING N N 40 E0L N10 H14 SING N N 41 E0L N11 H15 SING N N 42 # # 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 E0L InChI InChI 1.03 "InChI=1S/C18H15N3O4/c1-19-14-7-3-4-10-9-13(17(23)21-15(10)14)16(22)20-12-6-2-5-11(8-12)18(24)25/h2-9,19H,1H3,(H,20,22)(H,21,23)(H,24,25)" E0L InChIKey InChI 1.03 YSERSASIIDQYQM-UHFFFAOYSA-N E0L SMILES_CANONICAL CACTVS 3.385 "CNc1cccc2C=C(C(=O)Nc3cccc(c3)C(O)=O)C(=O)Nc12" E0L SMILES CACTVS 3.385 "CNc1cccc2C=C(C(=O)Nc3cccc(c3)C(O)=O)C(=O)Nc12" E0L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)C(=O)O" E0L SMILES "OpenEye OEToolkits" 2.0.7 "CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)C(=O)O" # _pdbx_chem_comp_identifier.comp_id E0L _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]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 E0L "Create component" 2019-09-27 PDBJ E0L "Modify synonyms" 2019-10-08 PDBJ E0L "Initial release" 2020-05-06 RCSB E0L "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id E0L _pdbx_chem_comp_synonyms.name "3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}benzoic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##