data_E0U # _chem_comp.id E0U _chem_comp.name "2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]phenyl]ethanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}phenyl)acetic 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 351.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E0U _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 6L01 _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 E0U C2 C1 C 0 1 Y N N 3.174 -4.193 10.849 -6.037 1.512 -0.036 C2 E0U 1 E0U C4 C2 C 0 1 Y N N 5.244 -4.036 9.631 -3.681 1.067 -0.072 C4 E0U 2 E0U C6 C3 C 0 1 Y N N 2.958 -3.772 8.482 -5.259 -0.765 0.049 C6 E0U 3 E0U C7 C4 C 0 1 N N N 6.629 -4.063 9.603 -2.347 1.540 -0.123 C7 E0U 4 E0U C8 C5 C 0 1 N N N 7.297 -3.873 8.392 -1.309 0.626 -0.108 C8 E0U 5 E0U C9 C6 C 0 1 N N N 6.458 -3.638 7.189 -1.616 -0.806 -0.040 C9 E0U 6 E0U N11 N1 N 0 1 N N N 2.200 -3.567 7.390 -5.533 -2.135 0.118 N11 E0U 7 E0U C14 C7 C 0 1 N N N 8.821 -3.907 8.288 0.089 1.087 -0.161 C14 E0U 8 E0U C17 C8 C 0 1 Y N N 10.687 -3.978 6.770 2.419 0.650 0.034 C17 E0U 9 E0U C20 C9 C 0 1 Y N N 13.305 -4.440 5.914 5.036 1.538 0.158 C20 E0U 10 E0U C21 C10 C 0 1 Y N N 13.058 -4.120 7.233 4.747 0.325 -0.440 C21 E0U 11 E0U C22 C11 C 0 1 Y N N 11.752 -3.882 7.660 3.441 -0.121 -0.503 C22 E0U 12 E0U C23 C12 C 0 1 N N N 14.252 -3.975 8.157 5.858 -0.513 -1.017 C23 E0U 13 E0U O25 O1 O 0 1 N N N 14.303 -1.605 8.546 7.385 -2.294 -0.248 O25 E0U 14 E0U O26 O2 O 0 1 N N N 15.545 -2.391 6.895 5.908 -1.433 1.152 O26 E0U 15 E0U C24 C13 C 0 1 N N N 14.749 -2.561 7.857 6.385 -1.447 0.042 C24 E0U 16 E0U C19 C14 C 0 1 Y N N 12.241 -4.557 5.035 4.019 2.311 0.689 C19 E0U 17 E0U C18 C15 C 0 1 Y N N 10.940 -4.324 5.458 2.712 1.870 0.629 C18 E0U 18 E0U N15 N2 N 0 1 N N N 9.380 -3.870 7.070 1.096 0.201 -0.028 N15 E0U 19 E0U O16 O3 O 0 1 N N N 9.488 -3.983 9.302 0.335 2.267 -0.324 O16 E0U 20 E0U C3 C16 C 0 1 Y N N 4.569 -4.224 10.817 -4.754 1.973 -0.085 C3 E0U 21 E0U O13 O4 O 0 1 N N N 7.009 -3.475 6.094 -0.711 -1.622 -0.026 O13 E0U 22 E0U N10 N3 N 0 1 N N N 5.127 -3.620 7.232 -2.896 -1.222 0.007 N10 E0U 23 E0U C5 C17 C 0 1 Y N N 4.458 -3.803 8.382 -3.936 -0.315 -0.007 C5 E0U 24 E0U C1 C18 C 0 1 Y N N 2.384 -3.978 9.726 -6.297 0.150 0.034 C1 E0U 25 E0U C12 C19 C 0 1 N N N 0.762 -3.604 7.352 -6.920 -2.603 0.176 C12 E0U 26 E0U H1 H1 H 0 1 N N N 2.682 -4.344 11.798 -6.858 2.213 -0.046 H1 E0U 27 E0U H2 H2 H 0 1 N N N 7.188 -4.230 10.512 -2.143 2.599 -0.173 H2 E0U 28 E0U H3 H3 H 0 1 N N N 2.500 -4.253 6.727 -4.804 -2.775 0.129 H3 E0U 29 E0U H4 H4 H 0 1 N N N 14.317 -4.598 5.571 6.058 1.885 0.207 H4 E0U 30 E0U H5 H5 H 0 1 N N N 11.566 -3.621 8.691 3.216 -1.069 -0.970 H5 E0U 31 E0U H6 H6 H 0 1 N N N 13.951 -4.073 9.210 5.476 -1.094 -1.856 H6 E0U 32 E0U H7 H7 H 0 1 N N N 15.024 -4.723 7.925 6.662 0.137 -1.362 H7 E0U 33 E0U H8 H8 H 0 1 N N N 14.659 -0.787 8.221 7.690 -2.874 0.464 H8 E0U 34 E0U H9 H9 H 0 1 N N N 12.426 -4.833 4.007 4.248 3.260 1.151 H9 E0U 35 E0U H10 H10 H 0 1 N N N 10.122 -4.414 4.758 1.919 2.474 1.043 H10 E0U 36 E0U H11 H11 H 0 1 N N N 8.756 -3.749 6.298 0.903 -0.748 0.024 H11 E0U 37 E0U H12 H12 H 0 1 N N N 5.123 -4.397 11.728 -4.563 3.035 -0.135 H12 E0U 38 E0U H13 H13 H 0 1 N N N 4.613 -3.467 6.388 -3.089 -2.171 0.052 H13 E0U 39 E0U H14 H14 H 0 1 N N N 1.309 -3.971 9.824 -7.318 -0.198 0.077 H14 E0U 40 E0U H15 H15 H 0 1 N N N 0.416 -3.400 6.328 -7.405 -2.192 1.061 H15 E0U 41 E0U H16 H16 H 0 1 N N N 0.413 -4.599 7.666 -7.451 -2.273 -0.717 H16 E0U 42 E0U H17 H17 H 0 1 N N N 0.358 -2.841 8.034 -6.934 -3.691 0.226 H17 E0U 43 # # 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 E0U C19 C18 DOUB Y N 1 E0U C19 C20 SING Y N 2 E0U C18 C17 SING Y N 3 E0U C20 C21 DOUB Y N 4 E0U O13 C9 DOUB N N 5 E0U C17 N15 SING N N 6 E0U C17 C22 DOUB Y N 7 E0U O26 C24 DOUB N N 8 E0U N15 C14 SING N N 9 E0U C9 N10 SING N N 10 E0U C9 C8 SING N N 11 E0U N10 C5 SING N N 12 E0U C21 C22 SING Y N 13 E0U C21 C23 SING N N 14 E0U C12 N11 SING N N 15 E0U N11 C6 SING N N 16 E0U C24 C23 SING N N 17 E0U C24 O25 SING N N 18 E0U C14 C8 SING N N 19 E0U C14 O16 DOUB N N 20 E0U C5 C6 DOUB Y N 21 E0U C5 C4 SING Y N 22 E0U C8 C7 DOUB N N 23 E0U C6 C1 SING Y N 24 E0U C7 C4 SING N N 25 E0U C4 C3 DOUB Y N 26 E0U C1 C2 DOUB Y N 27 E0U C3 C2 SING Y N 28 E0U C2 H1 SING N N 29 E0U C7 H2 SING N N 30 E0U N11 H3 SING N N 31 E0U C20 H4 SING N N 32 E0U C22 H5 SING N N 33 E0U C23 H6 SING N N 34 E0U C23 H7 SING N N 35 E0U O25 H8 SING N N 36 E0U C19 H9 SING N N 37 E0U C18 H10 SING N N 38 E0U N15 H11 SING N N 39 E0U C3 H12 SING N N 40 E0U N10 H13 SING N N 41 E0U C1 H14 SING N N 42 E0U C12 H15 SING N N 43 E0U C12 H16 SING N N 44 E0U C12 H17 SING N N 45 # # 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 E0U InChI InChI 1.03 "InChI=1S/C19H17N3O4/c1-20-15-7-3-5-12-10-14(19(26)22-17(12)15)18(25)21-13-6-2-4-11(8-13)9-16(23)24/h2-8,10,20H,9H2,1H3,(H,21,25)(H,22,26)(H,23,24)" E0U InChIKey InChI 1.03 VHWOBNPFSRUEHM-UHFFFAOYSA-N E0U SMILES_CANONICAL CACTVS 3.385 "CNc1cccc2C=C(C(=O)Nc3cccc(CC(O)=O)c3)C(=O)Nc12" E0U SMILES CACTVS 3.385 "CNc1cccc2C=C(C(=O)Nc3cccc(CC(O)=O)c3)C(=O)Nc12" E0U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)CC(=O)O" E0U SMILES "OpenEye OEToolkits" 2.0.7 "CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)CC(=O)O" # _pdbx_chem_comp_identifier.comp_id E0U _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 "2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]phenyl]ethanoic 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 E0U "Create component" 2019-09-30 PDBJ E0U "Modify synonyms" 2019-10-08 PDBJ E0U "Initial release" 2020-05-06 RCSB E0U "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id E0U _pdbx_chem_comp_synonyms.name "(3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}phenyl)acetic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##