data_QUK
# 
_chem_comp.id                                    QUK 
_chem_comp.name                                  "8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C13 H15 N3 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                        261.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QUK 
_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        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 
QUK O   O1  O 0 1 N N N Y N Y -41.387 -0.365 -25.403 0.295  -3.740 -0.003 O   QUK 1  
QUK C   C1  C 0 1 N N N Y N Y -40.437 0.348  -25.102 1.254  -2.995 -0.002 C   QUK 2  
QUK C10 C2  C 0 1 Y N N Y N N -40.613 1.393  -24.171 1.053  -1.528 0.001  C10 QUK 3  
QUK N11 N1  N 0 1 Y N N Y N N -39.515 1.992  -23.648 2.106  -0.732 -0.004 N11 QUK 4  
QUK C7  C3  C 0 1 Y N N Y N N -39.550 3.043  -22.799 1.980  0.593  -0.002 C7  QUK 5  
QUK CA  C4  C 0 1 Y N N Y N N -38.341 3.598  -22.337 3.121  1.431  -0.007 C2  QUK 6  
QUK N   N2  N 0 1 N N N Y Y N -37.181 2.979  -22.747 4.399  0.877  -0.016 N   QUK 7  
QUK C9  C5  C 0 1 Y N N N N N -41.879 1.908  -23.826 -0.251 -1.017 0.004  C9  QUK 8  
QUK C8  C6  C 0 1 Y N N N N N -41.975 2.990  -22.941 -0.448 0.351  0.007  C8  QUK 9  
QUK C6  C7  C 0 1 Y N N N N N -40.798 3.564  -22.433 0.693  1.186  0.007  C6  QUK 10 
QUK C5  C8  C 0 1 Y N N N N N -40.831 4.651  -21.566 0.569  2.583  0.011  C5  QUK 11 
QUK C4  C9  C 0 1 Y N N N N N -39.645 5.183  -21.060 1.685  3.365  0.006  C4  QUK 12 
QUK C3  C10 C 0 1 Y N N N N N -38.411 4.660  -21.420 2.957  2.799  -0.003 C3  QUK 13 
QUK OB  O2  O 0 1 N N N N N N -43.180 3.525  -22.548 -1.698 0.877  0.010  OB  QUK 14 
QUK CG  C11 C 0 1 N N N N N N -44.487 2.978  -22.779 -2.790 -0.045 0.009  CG  QUK 15 
QUK CD  C12 C 0 1 N N N N N N -45.519 3.989  -22.251 -4.110 0.728  0.012  CD  QUK 16 
QUK CE  C13 C 0 1 N N N N N N -46.916 3.785  -22.833 -5.279 -0.260 0.011  CE  QUK 17 
QUK OXT O3  O 0 1 N Y N Y N Y -39.213 0.233  -25.649 2.501  -3.504 0.000  OXT QUK 18 
QUK H   H1  H 0 1 N N N Y Y N -36.393 3.457  -22.360 4.510  -0.086 -0.019 H1  QUK 19 
QUK H2  H2  H 0 1 N Y N Y Y N -37.182 2.029  -22.434 5.178  1.455  -0.020 H2  QUK 20 
QUK H3  H3  H 0 1 N N N N N N -42.773 1.469  -24.243 -1.098 -1.688 0.003  H3  QUK 21 
QUK H4  H4  H 0 1 N N N N N N -41.779 5.085  -21.283 -0.410 3.039  0.018  H4  QUK 22 
QUK H5  H5  H 0 1 N N N N N N -39.688 6.017  -20.375 1.582  4.440  0.009  H5  QUK 23 
QUK H6  H6  H 0 1 N N N N N N -37.506 5.069  -20.996 3.826  3.440  -0.007 H6  QUK 24 
QUK H7  H7  H 0 1 N N N N N N -44.640 2.815  -23.856 -2.737 -0.670 -0.882 H7  QUK 25 
QUK H8  H8  H 0 1 N N N N N N -44.592 2.022  -22.245 -2.735 -0.674 0.898  H8  QUK 26 
QUK H9  H9  H 0 1 N N N N N N -45.178 5.003  -22.508 -4.163 1.352  0.904  H9  QUK 27 
QUK H10 H10 H 0 1 N N N N N N -45.578 3.889  -21.157 -4.165 1.356  -0.876 H10 QUK 28 
QUK H11 H11 H 0 1 N N N N N N -47.857 4.008  -22.309 -5.226 -0.885 -0.880 H11 QUK 29 
QUK H12 H12 H 0 1 N N N N N N -47.132 3.523  -23.879 -5.224 -0.889 0.900  H12 QUK 30 
QUK HXT H14 H 0 1 N Y N Y N Y -39.215 -0.472 -26.286 2.582  -4.467 0.002  H14 QUK 31 
QUK N1  N3  N 0 1 N N N N N N ?       ?      ?       -6.547 0.482  0.014  N1  QUK 32 
QUK H13 H13 H 0 1 N N N N N N ?       ?      ?       -6.594 1.121  -0.765 H13 QUK 33 
QUK H15 H15 H 0 1 N N N N N N ?       ?      ?       -7.335 -0.148 0.014  H15 QUK 34 
# 
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 
QUK O   C   DOUB N N 1  
QUK C   C10 SING N N 2  
QUK C10 C9  DOUB Y N 3  
QUK C10 N11 SING Y N 4  
QUK C9  C8  SING Y N 5  
QUK N11 C7  DOUB Y N 6  
QUK C8  OB  SING N N 7  
QUK C8  C6  DOUB Y N 8  
QUK CE  CD  SING N N 9  
QUK C7  C6  SING Y N 10 
QUK C7  CA  SING Y N 11 
QUK CG  OB  SING N N 12 
QUK CG  CD  SING N N 13 
QUK N   CA  SING N N 14 
QUK C6  C5  SING Y N 15 
QUK CA  C3  DOUB Y N 16 
QUK C5  C4  DOUB Y N 17 
QUK C3  C4  SING Y N 18 
QUK C   OXT SING N N 19 
QUK N   H   SING N N 20 
QUK N   H2  SING N N 21 
QUK C9  H3  SING N N 22 
QUK C5  H4  SING N N 23 
QUK C4  H5  SING N N 24 
QUK C3  H6  SING N N 25 
QUK CG  H7  SING N N 26 
QUK CG  H8  SING N N 27 
QUK CD  H9  SING N N 28 
QUK CD  H10 SING N N 29 
QUK CE  H11 SING N N 30 
QUK CE  H12 SING N N 31 
QUK OXT HXT SING N N 32 
QUK CE  N1  SING N N 33 
QUK N1  H13 SING N N 34 
QUK N1  H15 SING N N 35 
# 
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 
QUK InChI            InChI                1.03  "InChI=1S/C13H15N3O3/c14-5-2-6-19-11-7-10(13(17)18)16-12-8(11)3-1-4-9(12)15/h1,3-4,7H,2,5-6,14-15H2,(H,17,18)" 
QUK InChIKey         InChI                1.03  QGMHWPPZJKLYHR-UHFFFAOYSA-N                                                                                    
QUK SMILES_CANONICAL CACTVS               3.385 "NCCCOc1cc(nc2c(N)cccc12)C(O)=O"                                                                               
QUK SMILES           CACTVS               3.385 "NCCCOc1cc(nc2c(N)cccc12)C(O)=O"                                                                               
QUK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc(nc2c(c1)N)C(=O)O)OCCCN"                                                                             
QUK SMILES           "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc(nc2c(c1)N)C(=O)O)OCCCN"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           QUK 
_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-(3-azanylpropoxy)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 
QUK "Create component"    2016-05-24 RCSB 
QUK "Other modification"  2016-05-24 RCSB 
QUK "Other modification"  2016-06-02 RCSB 
QUK "Initial release"     2017-03-01 RCSB 
QUK "Modify linking type" 2024-05-09 PDBE 
QUK "Modify PCM"          2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            QUK 
_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      ? 
# 
