data_A1B7R
# 
_chem_comp.id                                    A1B7R 
_chem_comp.name                                  "(4M)-4-[3-(5-methylpyridin-2-yl)-1H-pyrazol-4-yl]quinoline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-04 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        286.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B7R 
_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        9NZL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1B7R C1  C1  C 0 1 N N N N N N 22.652 -41.475 13.242 3.891  3.090  0.686  C1  A1B7R 1  
A1B7R C10 C2  C 0 1 Y N N N N N 25.090 -35.155 14.296 -1.378 -0.951 0.488  C10 A1B7R 2  
A1B7R C11 C3  C 0 1 Y N N N N N 25.200 -35.679 13.020 -2.020 -1.118 1.710  C11 A1B7R 3  
A1B7R C12 C4  C 0 1 Y N N N N N 26.455 -35.761 12.409 -2.913 -0.152 2.154  C12 A1B7R 4  
A1B7R C13 C5  C 0 1 Y N N N N N 27.504 -34.841 14.248 -2.596 1.153  0.268  C13 A1B7R 5  
A1B7R C14 C6  C 0 1 Y N N N N N 26.274 -34.713 14.945 -1.672 0.219  -0.259 C14 A1B7R 6  
A1B7R C15 C7  C 0 1 Y N N N N N 26.279 -34.163 16.253 -1.068 0.462  -1.499 C15 A1B7R 7  
A1B7R C16 C8  C 0 1 Y N N N N N 27.451 -33.760 16.824 -1.376 1.598  -2.187 C16 A1B7R 8  
A1B7R C17 C9  C 0 1 Y N N N N N 28.662 -33.889 16.128 -2.284 2.520  -1.672 C17 A1B7R 9  
A1B7R C18 C10 C 0 1 Y N N N N N 28.696 -34.413 14.871 -2.888 2.313  -0.470 C18 A1B7R 10 
A1B7R C2  C11 C 0 1 Y N N N N N 22.725 -40.058 13.736 3.167  1.790  0.448  C2  A1B7R 11 
A1B7R C3  C12 C 0 1 Y N N N N N 23.876 -39.534 14.311 3.857  0.587  0.485  C3  A1B7R 12 
A1B7R C4  C13 C 0 1 Y N N N N N 23.914 -38.221 14.741 3.154  -0.585 0.262  C4  A1B7R 13 
A1B7R C5  C14 C 0 1 Y N N N N N 21.637 -39.206 13.630 1.807  1.785  0.197  C5  A1B7R 14 
A1B7R C6  C15 C 0 1 Y N N N N N 22.782 -37.440 14.579 1.786  -0.516 0.010  C6  A1B7R 15 
A1B7R C7  C16 C 0 1 Y N N N N N 22.764 -36.045 15.040 1.019  -1.762 -0.230 C7  A1B7R 16 
A1B7R C8  C17 C 0 1 Y N N N N N 23.227 -33.925 15.515 -0.693 -3.247 -0.363 C8  A1B7R 17 
A1B7R C9  C18 C 0 1 Y N N N N N 23.756 -35.054 14.931 -0.416 -1.957 -0.013 C9  A1B7R 18 
A1B7R N1  N1  N 0 1 Y N N N N N 21.644 -37.929 14.048 1.162  0.655  -0.011 N1  A1B7R 19 
A1B7R N2  N2  N 0 1 Y N N N N N 21.690 -35.523 15.643 1.497  -2.900 -0.684 N2  A1B7R 20 
A1B7R N3  N3  N 0 1 Y N N N N N 22.001 -34.236 15.933 0.453  -3.825 -0.769 N3  A1B7R 21 
A1B7R N4  N4  N 0 1 Y N N N N N 27.577 -35.373 12.985 -3.176 0.925  1.451  N4  A1B7R 22 
A1B7R H3  H1  H 0 1 N N N N N N 22.305 -42.130 14.055 4.256  3.482  -0.264 H3  A1B7R 23 
A1B7R H1  H2  H 0 1 N N N N N N 21.948 -41.533 12.399 3.208  3.810  1.137  H1  A1B7R 24 
A1B7R H2  H3  H 0 1 N N N N N N 23.649 -41.799 12.910 4.734  2.919  1.356  H2  A1B7R 25 
A1B7R H9  H4  H 0 1 N N N N N N 24.320 -36.023 12.498 -1.825 -1.994 2.310  H9  A1B7R 26 
A1B7R H10 H5  H 0 1 N N N N N N 26.509 -36.165 11.409 -3.407 -0.291 3.104  H10 A1B7R 27 
A1B7R H11 H6  H 0 1 N N N N N N 25.352 -34.063 16.798 -0.362 -0.245 -1.907 H11 A1B7R 28 
A1B7R H12 H7  H 0 1 N N N N N N 27.446 -33.339 17.819 -0.909 1.785  -3.143 H12 A1B7R 29 
A1B7R H13 H8  H 0 1 N N N N N N 29.581 -33.568 16.596 -2.511 3.413  -2.235 H13 A1B7R 30 
A1B7R H14 H9  H 0 1 N N N N N N 29.638 -34.501 14.350 -3.591 3.037  -0.085 H14 A1B7R 31 
A1B7R H4  H10 H 0 1 N N N N N N 24.750 -40.159 14.423 4.918  0.565  0.683  H4  A1B7R 32 
A1B7R H5  H11 H 0 1 N N N N N N 24.806 -37.813 15.193 3.660  -1.539 0.283  H5  A1B7R 33 
A1B7R H6  H12 H 0 1 N N N N N N 20.731 -39.591 13.186 1.266  2.720  0.172  H6  A1B7R 34 
A1B7R H8  H13 H 0 1 N N N N N N 23.715 -32.967 15.615 -1.663 -3.721 -0.323 H8  A1B7R 35 
A1B7R H7  H14 H 0 1 N N N N N N 21.388 -33.600 16.402 0.540  -4.741 -1.075 H7  A1B7R 36 
# 
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 
A1B7R C1  C2  SING N N 1  
A1B7R C2  C3  DOUB Y N 2  
A1B7R C3  C4  SING Y N 3  
A1B7R C2  C5  SING Y N 4  
A1B7R C5  N1  DOUB Y N 5  
A1B7R N1  C6  SING Y N 6  
A1B7R C6  C7  SING N N 7  
A1B7R C7  N2  DOUB Y N 8  
A1B7R N2  N3  SING Y N 9  
A1B7R N3  C8  SING Y N 10 
A1B7R C8  C9  DOUB Y N 11 
A1B7R C9  C10 SING N N 12 
A1B7R C10 C11 DOUB Y N 13 
A1B7R C11 C12 SING Y N 14 
A1B7R C12 N4  DOUB Y N 15 
A1B7R N4  C13 SING Y N 16 
A1B7R C13 C14 DOUB Y N 17 
A1B7R C14 C15 SING Y N 18 
A1B7R C15 C16 DOUB Y N 19 
A1B7R C16 C17 SING Y N 20 
A1B7R C17 C18 DOUB Y N 21 
A1B7R C4  C6  DOUB Y N 22 
A1B7R C7  C9  SING Y N 23 
A1B7R C10 C14 SING Y N 24 
A1B7R C13 C18 SING Y N 25 
A1B7R C1  H3  SING N N 26 
A1B7R C1  H1  SING N N 27 
A1B7R C1  H2  SING N N 28 
A1B7R C11 H9  SING N N 29 
A1B7R C12 H10 SING N N 30 
A1B7R C15 H11 SING N N 31 
A1B7R C16 H12 SING N N 32 
A1B7R C17 H13 SING N N 33 
A1B7R C18 H14 SING N N 34 
A1B7R C3  H4  SING N N 35 
A1B7R C4  H5  SING N N 36 
A1B7R C5  H6  SING N N 37 
A1B7R C8  H8  SING N N 38 
A1B7R N3  H7  SING N N 39 
# 
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 
A1B7R SMILES           ACDLabs              14.52   "Cc1cnc(cc1)c1n[NH]cc1c1ccnc2ccccc21"                                                                          
A1B7R InChI            InChI                1.06    "InChI=1S/C18H14N4/c1-12-6-7-17(20-10-12)18-15(11-21-22-18)13-8-9-19-16-5-3-2-4-14(13)16/h2-11H,1H3,(H,21,22)" 
A1B7R InChIKey         InChI                1.06    ISYGNOQTBQSKET-UHFFFAOYSA-N                                                                                    
A1B7R SMILES_CANONICAL CACTVS               3.385   "Cc1ccc(nc1)c2n[nH]cc2c3ccnc4ccccc34"                                                                          
A1B7R SMILES           CACTVS               3.385   "Cc1ccc(nc1)c2n[nH]cc2c3ccnc4ccccc34"                                                                          
A1B7R SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(nc1)c2c(c[nH]n2)c3ccnc4c3cccc4"                                                                        
A1B7R SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(nc1)c2c(c[nH]n2)c3ccnc4c3cccc4"                                                                        
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1B7R "SYSTEMATIC NAME" ACDLabs              14.52   "(4M)-4-[3-(5-methylpyridin-2-yl)-1H-pyrazol-4-yl]quinoline" 
A1B7R "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[3-(5-methylpyridin-2-yl)-1~{H}-pyrazol-4-yl]quinoline"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B7R "Create component" 2025-04-04 RCSB 
A1B7R "Initial release"  2025-10-08 RCSB 
# 
