data_QUJ
# 
_chem_comp.id                                    QUJ 
_chem_comp.name                                  "8-azanyl-4-(2-methylpropoxy)quinoline-2-carboxylic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C14 H16 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-24 
_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                        260.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QUJ 
_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        5L3O 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
QUJ C2  C1  C 0 1 Y N N Y N N -34.958 -1.038 -24.001 -2.886 -1.540 -0.011 C2  QUJ 1  
QUJ C3  C2  C 0 1 Y N N N N N -34.039 -2.034 -24.403 -2.645 -2.897 0.031  C3  QUJ 2  
QUJ C4  C3  C 0 1 Y N N N N N -32.669 -1.751 -24.446 -1.345 -3.388 0.096  C4  QUJ 3  
QUJ C5  C4  C 0 1 Y N N N N N -32.190 -0.487 -24.099 -0.276 -2.543 0.119  C5  QUJ 4  
QUJ C6  C5  C 0 1 Y N N N N N -33.083 0.524  -23.719 -0.477 -1.157 0.077  C6  QUJ 5  
QUJ C8  C6  C 0 1 Y N N N N N -32.636 1.799  -23.364 0.614  -0.258 0.100  C8  QUJ 6  
QUJ C9  C7  C 0 1 Y N N N N N -33.565 2.771  -22.961 0.341  1.096  0.056  C9  QUJ 7  
QUJ CA  CA  C 0 1 Y N N Y N N -34.924 2.461  -22.944 -0.989 1.531  -0.009 C10 QUJ 8  
QUJ O   O1  O 0 1 N N N Y N Y -35.578 4.409  -21.961 -0.358 3.782  -0.038 O   QUJ 9  
QUJ C   C9  C 0 1 N N N Y N Y -35.913 3.354  -22.513 -1.273 2.984  -0.056 C   QUJ 10 
QUJ N11 N1  N 0 1 Y N N Y N N -35.307 1.205  -23.281 -1.996 0.677  -0.030 N11 QUJ 11 
QUJ C7  C10 C 0 1 Y N N Y N N -34.453 0.235  -23.670 -1.795 -0.639 0.005  C7  QUJ 12 
QUJ N   N2  N 0 1 N N N Y Y N -36.331 -1.197 -23.916 -4.192 -1.061 -0.076 N   QUJ 13 
QUJ OB  O2  O 0 1 N N N N N N -31.284 2.068  -23.405 1.890  -0.711 0.163  OB  QUJ 14 
QUJ CG  C11 C 0 1 N N N N N N -30.701 3.237  -22.802 2.928  0.272  0.181  CG  QUJ 15 
QUJ CD  C12 C 0 1 N N N N N N -29.184 3.084  -22.695 4.288  -0.424 0.254  CD  QUJ 16 
QUJ CE2 C13 C 0 1 N N N N N N -28.556 4.225  -21.875 4.518  -1.231 -1.025 CE2 QUJ 17 
QUJ CE1 C14 C 0 1 N N N N N N -28.587 2.917  -24.099 5.391  0.627  0.399  CE1 QUJ 18 
QUJ H1  H1  H 0 1 N N N N N N -34.395 -3.016 -24.678 -3.476 -3.586 0.015  H1  QUJ 19 
QUJ H5  H5  H 0 1 N N N N N N -31.975 -2.520 -24.751 -1.181 -4.455 0.129  H2  QUJ 20 
QUJ H3  H3  H 0 1 N N N N N N -31.129 -0.288 -24.123 0.727  -2.942 0.170  H3  QUJ 21 
QUJ H4  H4  H 0 1 N N N N N N -33.229 3.754  -22.666 1.148  1.813  0.071  H4  QUJ 22 
QUJ H   H   H 0 1 N N N Y Y N -36.748 -0.342 -23.607 -4.357 -0.106 -0.111 H6  QUJ 23 
QUJ H2  H2  H 0 1 N Y N Y Y N -36.695 -1.439 -24.815 -4.937 -1.682 -0.088 H7  QUJ 24 
QUJ H8  H8  H 0 1 N N N N N N -30.933 4.117  -23.420 2.875  0.872  -0.727 H8  QUJ 25 
QUJ H9  H9  H 0 1 N N N N N N -31.123 3.374  -21.795 2.802  0.916  1.051  H9  QUJ 26 
QUJ H10 H10 H 0 1 N N N N N N -28.990 2.150  -22.148 4.308  -1.093 1.114  H10 QUJ 27 
QUJ H11 H11 H 0 1 N N N N N N -29.038 4.276  -20.888 4.497  -0.562 -1.885 H11 QUJ 28 
QUJ H12 H12 H 0 1 N N N N N N -27.480 4.036  -21.748 5.487  -1.727 -0.973 H12 QUJ 29 
QUJ H13 H13 H 0 1 N N N N N N -28.701 5.179  -22.403 3.732  -1.979 -1.129 H13 QUJ 30 
QUJ H14 H14 H 0 1 N N N N N N -27.495 2.807  -24.023 5.228  1.201  1.311  H14 QUJ 31 
QUJ H15 H15 H 0 1 N N N N N N -29.014 2.022  -24.575 6.360  0.131  0.451  H15 QUJ 32 
QUJ H16 H16 H 0 1 N N N N N N -28.825 3.803  -24.706 5.371  1.296  -0.461 H16 QUJ 33 
QUJ OXT O3  O 0 1 N Y N Y N Y -37.181 2.979  -22.747 -2.545 3.420  -0.119 OXT QUJ 34 
QUJ HXT HXT H 0 1 N Y N Y N Y -37.774 3.647  -22.424 -2.681 4.377  -0.147 H5  QUJ 35 
# 
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 
QUJ C4  C3  DOUB Y N 1  
QUJ C4  C5  SING Y N 2  
QUJ C3  C2  SING Y N 3  
QUJ CE1 CD  SING N N 4  
QUJ C5  C6  DOUB Y N 5  
QUJ C2  N   SING N N 6  
QUJ C2  C7  DOUB Y N 7  
QUJ C6  C7  SING Y N 8  
QUJ C6  C8  SING Y N 9  
QUJ C7  N11 SING Y N 10 
QUJ OB  C8  SING N N 11 
QUJ OB  CG  SING N N 12 
QUJ C8  C9  DOUB Y N 13 
QUJ N11 CA  DOUB Y N 14 
QUJ C9  CA  SING Y N 15 
QUJ CA  C   SING N N 16 
QUJ CG  CD  SING N N 17 
QUJ CD  CE2 SING N N 18 
QUJ C   O   DOUB N N 19 
QUJ C3  H1  SING N N 20 
QUJ C4  H5  SING N N 21 
QUJ C5  H3  SING N N 22 
QUJ C9  H4  SING N N 23 
QUJ N   H   SING N N 24 
QUJ N   H2  SING N N 25 
QUJ CG  H8  SING N N 26 
QUJ CG  H9  SING N N 27 
QUJ CD  H10 SING N N 28 
QUJ CE2 H11 SING N N 29 
QUJ CE2 H12 SING N N 30 
QUJ CE2 H13 SING N N 31 
QUJ CE1 H14 SING N N 32 
QUJ CE1 H15 SING N N 33 
QUJ CE1 H16 SING N N 34 
QUJ C   OXT SING N N 35 
QUJ OXT HXT SING N N 36 
# 
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 
QUJ InChI            InChI                1.03  "InChI=1S/C14H16N2O3/c1-8(2)7-19-12-6-11(14(17)18)16-13-9(12)4-3-5-10(13)15/h3-6,8H,7,15H2,1-2H3,(H,17,18)" 
QUJ InChIKey         InChI                1.03  UQMUZAYVJKDBFB-UHFFFAOYSA-N                                                                                 
QUJ SMILES_CANONICAL CACTVS               3.385 "CC(C)COc1cc(nc2c(N)cccc12)C(O)=O"                                                                          
QUJ SMILES           CACTVS               3.385 "CC(C)COc1cc(nc2c(N)cccc12)C(O)=O"                                                                          
QUJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)COc1cc(nc2c1cccc2N)C(=O)O"                                                                            
QUJ SMILES           "OpenEye OEToolkits" 2.0.5 "CC(C)COc1cc(nc2c1cccc2N)C(=O)O"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           QUJ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.5 
_pdbx_chem_comp_identifier.identifier        "8-azanyl-4-(2-methylpropoxy)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 
QUJ "Create component"         2016-05-24 RCSB 
QUJ "Modify leaving atom flag" 2016-05-24 RCSB 
QUJ "Other modification"       2016-06-02 RCSB 
QUJ "Initial release"          2017-03-01 RCSB 
QUJ "Modify linking type"      2024-08-06 PDBE 
QUJ "Modify backbone"          2024-08-06 PDBE 
QUJ "Modify PCM"               2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            QUJ 
_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      ? 
# 
