data_QCL # _chem_comp.id QCL _chem_comp.name "8-azanyl-4-(2-ethylbutoxy)quinoline-2-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-01 _chem_comp.pdbx_modified_date 2024-09-27 _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 288.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QCL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5L6T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_pcm Y # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 QCL CZ1 C1 C 0 1 N N N N N N 60.667 22.294 51.949 6.215 -0.516 0.619 CZ1 QCL 1 QCL CE1 C2 C 0 1 N N N N N N 60.627 22.696 50.461 4.822 -1.111 0.405 CE1 QCL 2 QCL CD C3 C 0 1 N N N N N N 60.803 21.508 49.472 3.800 0.019 0.266 CD QCL 3 QCL CE2 C4 C 0 1 N N N N N N 62.031 20.582 49.783 4.096 0.821 -1.003 CE2 QCL 4 QCL CZ2 C5 C 0 1 N N N N N N 62.681 20.042 48.468 3.178 2.043 -1.059 CZ2 QCL 5 QCL CG C6 C 0 1 N N N N N N 59.522 20.686 49.484 2.392 -0.575 0.177 CG QCL 6 QCL OB O1 O 0 1 N N N N N N 59.603 19.619 48.540 1.429 0.480 0.198 OB QCL 7 QCL C8 C7 C 0 1 Y N N N N N 58.642 18.665 48.610 0.122 0.122 0.126 C8 QCL 8 QCL C9 C8 C 0 1 Y N N N N N 57.358 18.849 49.142 -0.247 -1.206 0.037 C9 QCL 9 QCL C10 C9 C 0 1 Y N N N Y N 56.454 17.807 49.136 -1.605 -1.543 -0.035 C10 QCL 10 QCL C C10 C 0 1 N N N N Y Y 55.158 17.923 49.672 -1.992 -2.969 -0.131 C QCL 11 QCL O O2 O 0 1 N N N N Y Y 54.621 19.024 49.719 -1.137 -3.831 -0.146 O QCL 12 QCL N11 N1 N 0 1 Y N N N Y N 56.872 16.662 48.599 -2.548 -0.618 -0.020 N11 QCL 13 QCL C7 C11 C 0 1 Y N N N Y N 58.093 16.454 48.079 -2.253 0.678 0.065 C7 QCL 14 QCL C6 C12 C 0 1 Y N N N N N 59.019 17.457 48.067 -0.902 1.097 0.147 C6 QCL 15 QCL C5 C13 C 0 1 Y N N N N N 60.276 17.218 47.510 -0.601 2.463 0.237 C5 QCL 16 QCL C4 C14 C 0 1 Y N N N N N 60.604 15.977 46.971 -1.607 3.383 0.245 C4 QCL 17 QCL C3 C15 C 0 1 Y N N N N N 59.671 14.957 46.987 -2.939 2.988 0.165 C3 QCL 18 QCL CA C16 C 0 1 Y N N N Y N 58.411 15.207 47.560 -3.276 1.655 0.081 C2 QCL 19 QCL N N2 N 0 1 N N N Y Y N 57.362 14.393 47.641 -4.613 1.273 0.001 N QCL 20 QCL H1 H1 H 0 1 N N N N N N 60.536 23.189 52.575 6.478 0.109 -0.235 H1 QCL 21 QCL H20 H2 H 0 1 N N N N N N 59.857 21.579 52.157 6.216 0.089 1.526 H2 QCL 22 QCL H3 H3 H 0 1 N N N N N N 61.636 21.827 52.177 6.943 -1.321 0.718 H3 QCL 23 QCL H4 H4 H 0 1 N N N N N N 61.435 23.419 50.278 4.821 -1.716 -0.502 H4 QCL 24 QCL H5 H5 H 0 1 N N N N N N 59.656 23.172 50.259 4.559 -1.736 1.258 H5 QCL 25 QCL H6 H6 H 0 1 N N N N N N 60.940 21.923 48.463 3.863 0.675 1.134 H6 QCL 26 QCL H7 H7 H 0 1 N N N N N N 61.693 19.730 50.392 5.136 1.148 -0.991 H7 QCL 27 QCL H8 H8 H 0 1 N N N N N N 62.782 21.158 50.344 3.922 0.195 -1.878 H8 QCL 28 QCL H9 H9 H 0 1 N N N N N N 63.537 19.398 48.719 3.243 2.591 -0.119 H9 QCL 29 QCL H10 H10 H 0 1 N N N N N N 61.937 19.460 47.904 3.486 2.692 -1.880 H10 QCL 30 QCL H11 H11 H 0 1 N N N N N N 63.026 20.888 47.856 2.150 1.718 -1.220 H11 QCL 31 QCL H12 H12 H 0 1 N N N N N N 58.673 21.335 49.224 2.294 -1.138 -0.751 H12 QCL 32 QCL H13 H13 H 0 1 N N N N N N 59.370 20.268 50.490 2.224 -1.238 1.024 H13 QCL 33 QCL H14 H14 H 0 1 N N N N N N 57.077 19.806 49.556 0.506 -1.980 0.022 H14 QCL 34 QCL H16 H16 H 0 1 N N N N N N 61.009 18.011 47.497 0.427 2.787 0.300 H16 QCL 35 QCL H17 H17 H 0 1 N N N N N N 61.582 15.812 46.543 -1.367 4.434 0.310 H17 QCL 36 QCL H18 H18 H 0 1 N N N N N N 59.905 13.989 46.569 -3.718 3.736 0.173 H18 QCL 37 QCL H H19 H 0 1 N N N Y Y N 56.611 14.862 48.106 -5.311 1.946 0.004 H19 QCL 38 QCL H2 H20 H 0 1 N Y N Y Y N 57.072 14.131 46.721 -4.847 0.333 -0.059 H20 QCL 39 QCL OXT O3 O 0 1 N Y N N Y Y ? ? ? -3.293 -3.310 -0.201 O1 QCL 40 QCL HXT H15 H 0 1 N Y N N Y Y ? ? ? -3.497 -4.254 -0.262 H15 QCL 41 # 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 QCL C4 C3 DOUB Y N 1 QCL C4 C5 SING Y N 2 QCL C3 CA SING Y N 3 QCL C5 C6 DOUB Y N 4 QCL CA N SING N N 5 QCL CA C7 DOUB Y N 6 QCL C6 C7 SING Y N 7 QCL C6 C8 SING Y N 8 QCL C7 N11 SING Y N 9 QCL CZ2 CE2 SING N N 10 QCL OB C8 SING N N 11 QCL OB CG SING N N 12 QCL N11 C10 DOUB Y N 13 QCL C8 C9 DOUB Y N 14 QCL C10 C9 SING Y N 15 QCL C10 C SING N N 16 QCL CD CG SING N N 17 QCL CD CE2 SING N N 18 QCL CD CE1 SING N N 19 QCL C O DOUB N N 20 QCL CE1 CZ1 SING N N 21 QCL CZ1 H1 SING N N 22 QCL CZ1 H20 SING N N 23 QCL CZ1 H3 SING N N 24 QCL CE1 H4 SING N N 25 QCL CE1 H5 SING N N 26 QCL CD H6 SING N N 27 QCL CE2 H7 SING N N 28 QCL CE2 H8 SING N N 29 QCL CZ2 H9 SING N N 30 QCL CZ2 H10 SING N N 31 QCL CZ2 H11 SING N N 32 QCL CG H12 SING N N 33 QCL CG H13 SING N N 34 QCL C9 H14 SING N N 35 QCL C5 H16 SING N N 36 QCL C4 H17 SING N N 37 QCL C3 H18 SING N N 38 QCL N H SING N N 39 QCL N H2 SING N N 40 QCL C OXT SING N N 41 QCL OXT HXT 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 QCL InChI InChI 1.06 "InChI=1S/C16H20N2O3/c1-3-10(4-2)9-21-14-8-13(16(19)20)18-15-11(14)6-5-7-12(15)17/h5-8,10H,3-4,9,17H2,1-2H3,(H,19,20)" QCL InChIKey InChI 1.06 KNUNTLVQQZHNHC-UHFFFAOYSA-N QCL SMILES_CANONICAL CACTVS 3.385 "CCC(CC)COc1cc(nc2c(N)cccc12)C(O)=O" QCL SMILES CACTVS 3.385 "CCC(CC)COc1cc(nc2c(N)cccc12)C(O)=O" QCL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)COc1cc(nc2c1cccc2N)C(=O)O" QCL SMILES "OpenEye OEToolkits" 2.0.7 "CCC(CC)COc1cc(nc2c1cccc2N)C(=O)O" # _pdbx_chem_comp_identifier.comp_id QCL _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 "8-azanyl-4-(2-ethylbutoxy)quinoline-2-carboxylic 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 QCL "Create component" 2016-06-01 EBI QCL "Initial release" 2017-06-21 RCSB QCL "Modify backbone" 2024-09-25 PDBE QCL "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id QCL _pdbx_chem_comp_pcm.modified_residue_id ? _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Non-standard residue" _pdbx_chem_comp_pcm.position "Amino-acid side chain and backbone" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom ? _pdbx_chem_comp_pcm.modified_residue_id_linking_atom ? _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #