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      ? 
# 
