data_9KZ # _chem_comp.id 9KZ _chem_comp.name "ethyl 2,4-dimethylquinoline-3-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-31 _chem_comp.pdbx_modified_date 2018-05-11 _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 229.274 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9KZ _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 5O4V _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 9KZ C3 C1 C 0 1 Y N N 21.776 48.853 62.475 0.491 -0.229 -0.300 C3 9KZ 1 9KZ C8 C2 C 0 1 Y N N 26.399 48.903 64.485 -4.416 -0.002 0.438 C8 9KZ 2 9KZ C9 C3 C 0 1 Y N N 26.606 48.201 63.298 -4.006 1.315 0.248 C9 9KZ 3 9KZ O1 O1 O 0 1 N N N 20.778 49.150 60.407 2.367 -0.014 -1.673 O1 9KZ 4 9KZ C1 C4 C 0 1 N N N 18.468 49.395 62.228 4.163 0.423 0.191 C1 9KZ 5 9KZ C2 C5 C 0 1 N N N 20.631 48.737 61.569 1.931 -0.005 -0.539 C2 9KZ 6 9KZ C10 C6 C 0 1 Y N N 25.505 48.004 62.436 -2.698 1.613 0.016 C10 9KZ 7 9KZ C4 C7 C 0 1 Y N N 21.707 49.576 63.762 0.001 -1.531 -0.098 C4 9KZ 8 9KZ C5 C8 C 0 1 N N N 20.437 50.170 64.277 0.961 -2.693 -0.128 C5 9KZ 9 9KZ C6 C9 C 0 1 Y N N 24.044 49.225 64.084 -2.164 -0.764 0.163 C6 9KZ 10 9KZ C7 C10 C 0 1 Y N N 25.147 49.378 64.878 -3.524 -1.030 0.394 C7 9KZ 11 9KZ C12 C11 C 0 1 Y N N 23.046 48.323 61.967 -0.390 0.846 -0.267 C12 9KZ 12 9KZ C11 C12 C 0 1 Y N N 24.242 48.488 62.822 -1.748 0.578 -0.031 C11 9KZ 13 9KZ O O2 O 0 1 N N N 19.374 48.305 62.053 2.761 0.211 0.500 O 9KZ 14 9KZ C C13 C 0 1 N N N 17.537 49.692 61.084 4.943 0.649 1.488 C 9KZ 15 9KZ C13 C14 C 0 1 N N N 23.124 47.586 60.655 0.098 2.257 -0.478 C13 9KZ 16 9KZ N N1 N 0 1 Y N N 22.826 49.689 64.508 -1.269 -1.759 0.115 N 9KZ 17 9KZ H1 H1 H 0 1 N N N 27.246 49.087 65.129 -5.461 -0.213 0.615 H1 9KZ 18 9KZ H2 H2 H 0 1 N N N 27.583 47.818 63.044 -4.735 2.112 0.288 H2 9KZ 19 9KZ H3 H3 H 0 1 N N N 19.067 50.299 62.414 4.559 -0.452 -0.323 H3 9KZ 20 9KZ H4 H4 H 0 1 N N N 17.851 49.176 63.112 4.265 1.298 -0.451 H4 9KZ 21 9KZ H5 H5 H 0 1 N N N 25.631 47.490 61.495 -2.391 2.638 -0.130 H5 9KZ 22 9KZ H6 H6 H 0 1 N N N 20.622 50.641 65.254 1.344 -2.873 0.876 H6 9KZ 23 9KZ H7 H7 H 0 1 N N N 20.072 50.927 63.567 0.443 -3.583 -0.485 H7 9KZ 24 9KZ H8 H8 H 0 1 N N N 19.681 49.379 64.389 1.790 -2.461 -0.798 H8 9KZ 25 9KZ H9 H9 H 0 1 N N N 25.047 49.878 65.830 -3.859 -2.045 0.544 H9 9KZ 26 9KZ H10 H10 H 0 1 N N N 16.897 50.548 61.344 4.547 1.525 2.002 H10 9KZ 27 9KZ H11 H11 H 0 1 N N N 18.125 49.934 60.186 4.841 -0.226 2.130 H11 9KZ 28 9KZ H12 H12 H 0 1 N N N 16.909 48.811 60.884 5.996 0.809 1.256 H12 9KZ 29 9KZ H13 H13 H 0 1 N N N 23.344 48.298 59.846 0.059 2.499 -1.540 H13 9KZ 30 9KZ H14 H14 H 0 1 N N N 23.922 46.831 60.706 -0.537 2.948 0.076 H14 9KZ 31 9KZ H15 H15 H 0 1 N N N 22.163 47.090 60.455 1.125 2.343 -0.123 H15 9KZ 32 # 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 9KZ O1 C2 DOUB N N 1 9KZ C13 C12 SING N N 2 9KZ C C1 SING N N 3 9KZ C2 O SING N N 4 9KZ C2 C3 SING N N 5 9KZ C12 C3 DOUB Y N 6 9KZ C12 C11 SING Y N 7 9KZ O C1 SING N N 8 9KZ C10 C11 DOUB Y N 9 9KZ C10 C9 SING Y N 10 9KZ C3 C4 SING Y N 11 9KZ C11 C6 SING Y N 12 9KZ C9 C8 DOUB Y N 13 9KZ C4 C5 SING N N 14 9KZ C4 N DOUB Y N 15 9KZ C6 N SING Y N 16 9KZ C6 C7 DOUB Y N 17 9KZ C8 C7 SING Y N 18 9KZ C8 H1 SING N N 19 9KZ C9 H2 SING N N 20 9KZ C1 H3 SING N N 21 9KZ C1 H4 SING N N 22 9KZ C10 H5 SING N N 23 9KZ C5 H6 SING N N 24 9KZ C5 H7 SING N N 25 9KZ C5 H8 SING N N 26 9KZ C7 H9 SING N N 27 9KZ C H10 SING N N 28 9KZ C H11 SING N N 29 9KZ C H12 SING N N 30 9KZ C13 H13 SING N N 31 9KZ C13 H14 SING N N 32 9KZ C13 H15 SING N N 33 # 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 9KZ InChI InChI 1.03 "InChI=1S/C14H15NO2/c1-4-17-14(16)13-9(2)11-7-5-6-8-12(11)15-10(13)3/h5-8H,4H2,1-3H3" 9KZ InChIKey InChI 1.03 ASEYONPNBCGPAZ-UHFFFAOYSA-N 9KZ SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1c(C)nc2ccccc2c1C" 9KZ SMILES CACTVS 3.385 "CCOC(=O)c1c(C)nc2ccccc2c1C" 9KZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1c(c2ccccc2nc1C)C" 9KZ SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1c(c2ccccc2nc1C)C" # 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 9KZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 2,4-dimethylquinoline-3-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9KZ "Create component" 2017-05-31 EBI 9KZ "Initial release" 2018-05-16 RCSB #