data_QOL # _chem_comp.id QOL _chem_comp.name "8-azanyl-4-[2-(hydroxymethyl)-3-oxidanyl-propoxy]quinoline-2-carbaldehyde" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H16 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-03 _chem_comp.pdbx_modified_date 2025-05-19 _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 292.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QOL _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 5L70 _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 QOL OZ1 O1 O 0 1 N N N N N N 60.924 21.941 51.342 -6.066 0.542 0.594 OZ1 QOL 1 QOL CE1 C1 C 0 1 N N N N N N 60.363 22.636 50.198 -4.766 1.099 0.387 CE1 QOL 2 QOL CD C2 C 0 1 N N N N N N 60.438 21.781 48.908 -3.738 -0.030 0.285 CD QOL 3 QOL CE2 C3 C 0 1 N N N N N N 61.830 21.166 48.716 -4.022 -0.868 -0.963 CE2 QOL 4 QOL OZ2 O2 O 0 1 N N N N N N 61.953 20.790 47.342 -3.136 -1.988 -0.996 OZ2 QOL 5 QOL CG C4 C 0 1 N N N N N N 59.365 20.676 48.966 -2.333 0.568 0.189 CG QOL 6 QOL OB O3 O 0 1 N N N N N N 59.725 19.438 48.277 -1.365 -0.484 0.212 OB QOL 7 QOL C8 C5 C 0 1 Y N N N N N 58.731 18.474 48.252 -0.061 -0.122 0.134 C8 QOL 8 QOL C9 C6 C 0 1 Y N N N N N 57.434 18.694 48.733 0.304 1.208 0.038 C9 QOL 9 QOL C10 C7 C 0 1 Y N N N Y N 56.467 17.705 48.703 1.661 1.548 -0.040 C10 QOL 10 QOL C C8 C 0 1 N N N N Y Y 55.186 17.963 49.214 2.043 2.976 -0.142 C QOL 11 QOL O O4 O 0 1 N N N N Y Y 54.809 19.094 49.512 1.185 3.835 -0.157 O QOL 12 QOL N11 N1 N 0 1 Y N N N Y N 56.814 16.519 48.172 2.606 0.627 -0.024 N11 QOL 13 QOL C7 C9 C 0 1 Y N N N Y N 58.042 16.235 47.695 2.317 -0.669 0.067 C7 QOL 14 QOL C6 C10 C 0 1 Y N N N N N 59.040 17.213 47.715 0.966 -1.093 0.155 C6 QOL 15 QOL C5 C11 C 0 1 Y N N N N N 60.301 16.881 47.208 0.671 -2.460 0.250 C5 QOL 16 QOL C4 C12 C 0 1 Y N N N N N 60.554 15.603 46.685 1.680 -3.376 0.259 C4 QOL 17 QOL C3 C13 C 0 1 Y N N N N N 59.554 14.638 46.672 3.010 -2.977 0.173 C3 QOL 18 QOL CA C14 C 0 1 Y N N N Y N 58.284 14.950 47.190 3.343 -1.643 0.088 C2 QOL 19 QOL N N2 N 0 1 N N N Y Y N 57.181 14.182 47.266 4.679 -1.257 0.002 N QOL 20 QOL H1 H1 H 0 1 N N N N N N 60.861 22.494 52.112 -6.769 1.201 0.668 H1 QOL 21 QOL H20 H2 H 0 1 N N N N N N 60.923 23.569 50.039 -4.762 1.679 -0.536 H2 QOL 22 QOL H3 H3 H 0 1 N N N N N N 59.309 22.872 50.407 -4.512 1.748 1.225 H3 QOL 23 QOL H4 H4 H 0 1 N N N N N N 60.221 22.432 48.048 -3.804 -0.662 1.170 H4 QOL 24 QOL H5 H5 H 0 1 N N N N N N 61.940 20.280 49.358 -5.053 -1.220 -0.937 H5 QOL 25 QOL H6 H6 H 0 1 N N N N N N 62.604 21.904 48.973 -3.869 -0.257 -1.853 H6 QOL 26 QOL H7 H7 H 0 1 N N N N N N 62.809 20.405 47.194 -3.260 -2.565 -1.763 H7 QOL 27 QOL H8 H8 H 0 1 N N N N N N 58.445 21.068 48.508 -2.239 1.128 -0.741 H8 QOL 28 QOL H9 H9 H 0 1 N N N N N N 59.176 20.437 50.023 -2.164 1.236 1.034 H9 QOL 29 QOL H10 H10 H 0 1 N N N N N N 57.182 19.663 49.139 -0.452 1.979 0.023 H10 QOL 30 QOL H12 H12 H 0 1 N N N N N N 61.090 17.618 47.219 -0.356 -2.787 0.318 H12 QOL 31 QOL H13 H13 H 0 1 N N N N N N 61.532 15.368 46.290 1.443 -4.427 0.333 H13 QOL 32 QOL H14 H14 H 0 1 N N N N N N 59.750 13.656 46.267 3.792 -3.723 0.181 H14 QOL 33 QOL H H15 H 0 1 N N N Y Y N 56.440 14.703 47.690 5.379 -1.928 0.002 H15 QOL 34 QOL H2 H16 H 0 1 N Y N Y Y N 56.907 13.901 46.346 4.909 -0.316 -0.058 H16 QOL 35 QOL OXT O5 O 0 1 N Y N N Y Y ? ? ? 3.343 3.321 -0.218 O1 QOL 36 QOL HXT H11 H 0 1 N Y N N Y Y ? ? ? 3.543 4.265 -0.283 H11 QOL 37 # 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 QOL C3 C4 DOUB Y N 1 QOL C3 CA SING Y N 2 QOL C4 C5 SING Y N 3 QOL CA N SING N N 4 QOL CA C7 DOUB Y N 5 QOL C5 C6 DOUB Y N 6 QOL OZ2 CE2 SING N N 7 QOL C7 C6 SING Y N 8 QOL C7 N11 SING Y N 9 QOL C6 C8 SING Y N 10 QOL N11 C10 DOUB Y N 11 QOL C8 OB SING N N 12 QOL C8 C9 DOUB Y N 13 QOL OB CG SING N N 14 QOL C10 C9 SING Y N 15 QOL C10 C SING N N 16 QOL CE2 CD SING N N 17 QOL CD CG SING N N 18 QOL CD CE1 SING N N 19 QOL C O DOUB N N 20 QOL CE1 OZ1 SING N N 21 QOL OZ1 H1 SING N N 22 QOL CE1 H20 SING N N 23 QOL CE1 H3 SING N N 24 QOL CD H4 SING N N 25 QOL CE2 H5 SING N N 26 QOL CE2 H6 SING N N 27 QOL OZ2 H7 SING N N 28 QOL CG H8 SING N N 29 QOL CG H9 SING N N 30 QOL C9 H10 SING N N 31 QOL C5 H12 SING N N 32 QOL C4 H13 SING N N 33 QOL C3 H14 SING N N 34 QOL N H SING N N 35 QOL N H2 SING N N 36 QOL C OXT SING N N 37 QOL OXT HXT SING N N 38 # 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 QOL InChI InChI 1.06 "InChI=1S/C14H16N2O5/c15-10-3-1-2-9-12(21-7-8(5-17)6-18)4-11(14(19)20)16-13(9)10/h1-4,8,17-18H,5-7,15H2,(H,19,20)" QOL InChIKey InChI 1.06 XJOGBGMOAHLDPT-UHFFFAOYSA-N QOL SMILES_CANONICAL CACTVS 3.385 "Nc1cccc2c(OCC(CO)CO)cc(nc12)C(O)=O" QOL SMILES CACTVS 3.385 "Nc1cccc2c(OCC(CO)CO)cc(nc12)C(O)=O" QOL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc(nc2c(c1)N)C(=O)O)OCC(CO)CO" QOL SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc(nc2c(c1)N)C(=O)O)OCC(CO)CO" # _pdbx_chem_comp_identifier.comp_id QOL _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-(hydroxymethyl)-3-oxidanyl-propoxy]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 QOL "Create component" 2016-06-03 EBI QOL "Initial release" 2017-06-21 RCSB QOL "Modify backbone" 2024-09-25 PDBE QOL "Modify PCM" 2024-09-27 PDBE QOL "Modify linking type" 2025-05-19 PDBE # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id QOL _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 ? #