data_E0R # _chem_comp.id E0R _chem_comp.name "4-[[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 "4-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}benzoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-30 _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 E0R _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 6KZZ _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 E0R C4 C1 C 0 1 Y N N -5.369 4.060 9.460 3.299 -1.207 -0.132 C4 E0R 1 E0R C5 C2 C 0 1 Y N N -4.547 3.795 8.246 3.824 0.090 0.014 C5 E0R 2 E0R C6 C3 C 0 1 Y N N -3.050 3.828 8.404 5.210 0.264 0.082 C6 E0R 3 E0R C8 C4 C 0 1 N N N -7.316 3.765 8.168 1.063 -0.301 -0.134 C8 E0R 4 E0R C15 C5 C 0 1 Y N N -10.804 4.409 5.110 -3.433 1.404 -0.473 C15 E0R 5 E0R C17 C6 C 0 1 Y N N -13.165 4.818 5.550 -5.337 0.050 0.082 C17 E0R 6 E0R C20 C7 C 0 1 N N N -14.528 5.219 4.999 -6.799 -0.145 0.111 C20 E0R 7 E0R C2 C8 C 0 1 Y N N -3.403 4.331 10.776 5.520 -2.112 -0.136 C2 E0R 8 E0R C3 C9 C 0 1 Y N N -4.767 4.314 10.682 4.171 -2.306 -0.206 C3 E0R 9 E0R C16 C10 C 0 1 Y N N -12.073 4.793 4.693 -4.797 1.228 -0.443 C16 E0R 10 E0R C18 C11 C 0 1 Y N N -12.962 4.490 6.901 -4.488 -0.946 0.573 C18 E0R 11 E0R C19 C12 C 0 1 Y N N -11.678 4.107 7.328 -3.125 -0.762 0.545 C19 E0R 12 E0R C25 C13 C 0 1 N N N -0.833 3.817 7.282 7.202 1.726 0.299 C25 E0R 13 E0R O23 O1 O 0 1 N N N -7.058 3.292 5.905 0.924 2.011 0.094 O23 E0R 14 E0R C9 C14 C 0 1 N N N -6.493 3.508 6.993 1.648 1.035 0.025 C9 E0R 15 E0R N10 N1 N 0 1 N N N -5.154 3.547 7.082 2.985 1.183 0.089 N10 E0R 16 E0R N24 N2 N 0 1 N N N -2.259 3.640 7.349 5.750 1.547 0.228 N24 E0R 17 E0R C1 C15 C 0 1 Y N N -2.555 4.120 9.668 6.045 -0.836 0.007 C1 E0R 18 E0R C7 C16 C 0 1 N N N -6.745 4.059 9.392 1.899 -1.400 -0.209 C7 E0R 19 E0R C11 C17 C 0 1 N N N -8.786 3.834 7.986 -0.398 -0.470 -0.211 C11 E0R 20 E0R O13 O2 O 0 1 N N N -9.371 4.143 8.983 -0.872 -1.565 -0.447 O13 E0R 21 E0R N12 N3 N 0 1 N N N -9.298 3.821 6.738 -1.209 0.589 -0.021 N12 E0R 22 E0R C14 C18 C 0 1 Y N N -10.587 4.077 6.436 -2.590 0.410 0.017 C14 E0R 23 E0R O22 O3 O 0 1 N N N -14.567 5.681 3.844 -7.266 -1.171 0.562 O22 E0R 24 E0R O21 O4 O 0 1 N N N -15.580 5.089 5.679 -7.616 0.817 -0.363 O21 E0R 25 E0R H1 H1 H 0 1 N N N -9.990 4.370 4.402 -3.015 2.312 -0.882 H1 E0R 26 E0R H2 H2 H 0 1 N N N -2.955 4.514 11.741 6.185 -2.961 -0.193 H2 E0R 27 E0R H3 H3 H 0 1 N N N -5.373 4.498 11.557 3.774 -3.303 -0.318 H3 E0R 28 E0R H4 H4 H 0 1 N N N -12.215 5.083 3.662 -5.450 1.999 -0.823 H4 E0R 29 E0R H5 H5 H 0 1 N N N -13.782 4.531 7.603 -4.902 -1.860 0.975 H5 E0R 30 E0R H6 H6 H 0 1 N N N -11.525 3.830 8.361 -2.468 -1.531 0.925 H6 E0R 31 E0R H7 H7 H 0 1 N N N -0.481 3.580 6.267 7.433 2.786 0.411 H7 E0R 32 E0R H8 H8 H 0 1 N N N -0.581 4.860 7.523 7.595 1.177 1.155 H8 E0R 33 E0R H9 H9 H 0 1 N N N -0.346 3.146 8.005 7.661 1.349 -0.615 H9 E0R 34 E0R H10 H10 H 0 1 N N N -4.602 3.388 6.264 3.363 2.071 0.190 H10 E0R 35 E0R H11 H11 H 0 1 N N N -2.625 4.247 6.644 5.163 2.317 0.281 H11 E0R 36 E0R H12 H12 H 0 1 N N N -1.486 4.188 9.808 7.116 -0.700 0.060 H12 E0R 37 E0R H13 H13 H 0 1 N N N -7.352 4.279 10.258 1.489 -2.393 -0.326 H13 E0R 38 E0R H14 H14 H 0 1 N N N -8.678 3.606 5.984 -0.832 1.476 0.090 H14 E0R 39 E0R H15 H15 H 0 1 N N N -16.325 5.388 5.171 -8.566 0.644 -0.323 H15 E0R 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 E0R O22 C20 DOUB N N 1 E0R C16 C15 DOUB Y N 2 E0R C16 C17 SING Y N 3 E0R C20 C17 SING N N 4 E0R C20 O21 SING N N 5 E0R C15 C14 SING Y N 6 E0R C17 C18 DOUB Y N 7 E0R O23 C9 DOUB N N 8 E0R C14 N12 SING N N 9 E0R C14 C19 DOUB Y N 10 E0R N12 C11 SING N N 11 E0R C18 C19 SING Y N 12 E0R C9 N10 SING N N 13 E0R C9 C8 SING N N 14 E0R N10 C5 SING N N 15 E0R C25 N24 SING N N 16 E0R N24 C6 SING N N 17 E0R C11 C8 SING N N 18 E0R C11 O13 DOUB N N 19 E0R C8 C7 DOUB N N 20 E0R C5 C6 DOUB Y N 21 E0R C5 C4 SING Y N 22 E0R C6 C1 SING Y N 23 E0R C7 C4 SING N N 24 E0R C4 C3 DOUB Y N 25 E0R C1 C2 DOUB Y N 26 E0R C3 C2 SING Y N 27 E0R C15 H1 SING N N 28 E0R C2 H2 SING N N 29 E0R C3 H3 SING N N 30 E0R C16 H4 SING N N 31 E0R C18 H5 SING N N 32 E0R C19 H6 SING N N 33 E0R C25 H7 SING N N 34 E0R C25 H8 SING N N 35 E0R C25 H9 SING N N 36 E0R N10 H10 SING N N 37 E0R N24 H11 SING N N 38 E0R C1 H12 SING N N 39 E0R C7 H13 SING N N 40 E0R N12 H14 SING N N 41 E0R O21 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 E0R InChI InChI 1.03 "InChI=1S/C18H15N3O4/c1-19-14-4-2-3-11-9-13(17(23)21-15(11)14)16(22)20-12-7-5-10(6-8-12)18(24)25/h2-9,19H,1H3,(H,20,22)(H,21,23)(H,24,25)" E0R InChIKey InChI 1.03 VUXYPRAXFABKBH-UHFFFAOYSA-N E0R SMILES_CANONICAL CACTVS 3.385 "CNc1cccc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12" E0R SMILES CACTVS 3.385 "CNc1cccc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O)Nc12" E0R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3ccc(cc3)C(=O)O" E0R SMILES "OpenEye OEToolkits" 2.0.7 "CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3ccc(cc3)C(=O)O" # _pdbx_chem_comp_identifier.comp_id E0R _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 "4-[[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 E0R "Create component" 2019-09-30 PDBJ E0R "Modify synonyms" 2019-10-08 PDBJ E0R "Initial release" 2020-05-06 RCSB E0R "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id E0R _pdbx_chem_comp_synonyms.name "4-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}benzoic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##