data_A1AJQ
# 
_chem_comp.id                                    A1AJQ 
_chem_comp.name                                  "4-(piperazin-1-yl)quinoline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        213.278 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJQ 
_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        7H1S 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AJQ N1  N1  N 0 1 N N N N N N -4.232  6.302 -14.126 4.117  0.278  0.020  N1  A1AJQ 1  
A1AJQ C4  C1  C 0 1 Y N N N N N -6.257  6.152 -17.656 0.048  -0.515 -0.007 C4  A1AJQ 2  
A1AJQ C5  C2  C 0 1 Y N N N N N -5.673  6.443 -18.874 -0.029 -1.899 0.010  C5  A1AJQ 3  
A1AJQ C6  C3  C 0 1 Y N N N N N -6.415  6.288 -20.030 -1.271 -2.518 0.025  C6  A1AJQ 4  
A1AJQ C7  C4  C 0 1 Y N N N N N -8.277  5.582 -18.876 -2.390 -0.491 0.006  C7  A1AJQ 5  
A1AJQ C8  C5  C 0 1 Y N N N N N -9.625  5.154 -18.899 -3.595 0.232  0.004  C8  A1AJQ 6  
A1AJQ C10 C6  C 0 1 Y N N N N N -9.657  5.061 -16.509 -2.359 2.285  -0.029 C10 A1AJQ 7  
A1AJQ C11 C7  C 0 1 Y N N N N N -8.351  5.448 -16.446 -1.171 1.618  -0.027 C11 A1AJQ 8  
A1AJQ C9  C8  C 0 1 Y N N N N N -10.291 4.907 -17.733 -3.567 1.593  -0.013 C9  A1AJQ 9  
A1AJQ C12 C9  C 0 1 Y N N N N N -7.619  5.723 -17.627 -1.164 0.216  -0.009 C12 A1AJQ 10 
A1AJQ N2  N2  N 0 1 Y N N N N N -7.665  5.866 -20.072 -2.389 -1.829 0.022  N2  A1AJQ 11 
A1AJQ N   N3  N 0 1 N N N N N N -5.525  6.220 -16.438 1.274  0.133  -0.016 N   A1AJQ 12 
A1AJQ C1  C10 C 0 1 N N N N N N -5.430  7.573 -15.867 2.059  -0.242 -1.200 C1  A1AJQ 13 
A1AJQ C2  C11 C 0 1 N N N N N N -4.238  5.510 -16.486 2.023  -0.141 1.218  C2  A1AJQ 14 
A1AJQ C3  C12 C 0 1 N N N N N N -3.538  5.473 -15.135 3.332  0.653  1.204  C3  A1AJQ 15 
A1AJQ C   C13 C 0 1 N N N N N N -4.518  7.648 -14.653 3.367  0.552  -1.214 C   A1AJQ 16 
A1AJQ H8  H1  H 0 1 N N N N N N -5.093  5.859 -13.876 5.009  0.750  0.013  H8  A1AJQ 17 
A1AJQ H9  H3  H 0 1 N N N N N N -4.650  6.787 -18.922 0.873  -2.492 0.012  H9  A1AJQ 18 
A1AJQ H10 H4  H 0 1 N N N N N N -5.937  6.530 -20.968 -1.320 -3.596 0.038  H10 A1AJQ 19 
A1AJQ H11 H5  H 0 1 N N N N N N -10.130 5.022 -19.844 -4.541 -0.290 0.015  H11 A1AJQ 20 
A1AJQ H13 H6  H 0 1 N N N N N N -10.203 4.872 -15.597 -2.363 3.365  -0.043 H13 A1AJQ 21 
A1AJQ H14 H7  H 0 1 N N N N N N -7.869  5.546 -15.484 -0.240 2.165  -0.039 H14 A1AJQ 22 
A1AJQ H12 H8  H 0 1 N N N N N N -11.322 4.588 -17.764 -4.496 2.144  -0.014 H12 A1AJQ 23 
A1AJQ H3  H9  H 0 1 N N N N N N -6.438  7.898 -15.568 2.281  -1.309 -1.166 H3  A1AJQ 24 
A1AJQ H2  H10 H 0 1 N N N N N N -5.040  8.252 -16.640 1.488  -0.018 -2.101 H2  A1AJQ 25 
A1AJQ H5  H11 H 0 1 N N N N N N -4.418  4.477 -16.818 1.426  0.157  2.080  H5  A1AJQ 26 
A1AJQ H4  H12 H 0 1 N N N N N N -3.582  6.018 -17.208 2.245  -1.206 1.280  H4  A1AJQ 27 
A1AJQ H7  H13 H 0 1 N N N N N N -3.508  4.432 -14.779 3.903  0.429  2.105  H7  A1AJQ 28 
A1AJQ H6  H14 H 0 1 N N N N N N -2.511  5.848 -15.257 3.109  1.720  1.170  H6  A1AJQ 29 
A1AJQ H   H15 H 0 1 N N N N N N -3.572  8.130 -14.942 3.145  1.618  -1.276 H   A1AJQ 30 
A1AJQ H1  H16 H 0 1 N N N N N N -5.009  8.244 -13.870 3.964  0.254  -2.076 H1  A1AJQ 31 
# 
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 
A1AJQ C   C1  SING N N 1  
A1AJQ C1  N   SING N N 2  
A1AJQ C2  N   SING N N 3  
A1AJQ C3  C2  SING N N 4  
A1AJQ N1  C3  SING N N 5  
A1AJQ C   N1  SING N N 6  
A1AJQ N   C4  SING N N 7  
A1AJQ C4  C5  SING Y N 8  
A1AJQ C5  C6  DOUB Y N 9  
A1AJQ C6  N2  SING Y N 10 
A1AJQ N2  C7  DOUB Y N 11 
A1AJQ C7  C8  SING Y N 12 
A1AJQ C8  C9  DOUB Y N 13 
A1AJQ C9  C10 SING Y N 14 
A1AJQ C10 C11 DOUB Y N 15 
A1AJQ C12 C11 SING Y N 16 
A1AJQ C4  C12 DOUB Y N 17 
A1AJQ C7  C12 SING Y N 18 
A1AJQ N1  H8  SING N N 19 
A1AJQ C5  H9  SING N N 20 
A1AJQ C6  H10 SING N N 21 
A1AJQ C8  H11 SING N N 22 
A1AJQ C10 H13 SING N N 23 
A1AJQ C11 H14 SING N N 24 
A1AJQ C9  H12 SING N N 25 
A1AJQ C1  H3  SING N N 26 
A1AJQ C1  H2  SING N N 27 
A1AJQ C2  H5  SING N N 28 
A1AJQ C2  H4  SING N N 29 
A1AJQ C3  H7  SING N N 30 
A1AJQ C3  H6  SING N N 31 
A1AJQ C   H   SING N N 32 
A1AJQ C   H1  SING N N 33 
# 
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 
A1AJQ SMILES           ACDLabs              12.01 "c1cc(c2ccccc2n1)N1CCNCC1"                                                          
A1AJQ InChI            InChI                1.06  "InChI=1S/C13H15N3/c1-2-4-12-11(3-1)13(5-6-15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2" 
A1AJQ InChIKey         InChI                1.06  CGSWRHKBLLDUHO-UHFFFAOYSA-N                                                         
A1AJQ SMILES_CANONICAL CACTVS               3.385 "C1CN(CCN1)c2ccnc3ccccc23"                                                          
A1AJQ SMILES           CACTVS               3.385 "C1CN(CCN1)c2ccnc3ccccc23"                                                          
A1AJQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(ccn2)N3CCNCC3"                                                        
A1AJQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(ccn2)N3CCNCC3"                                                        
# 
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 
A1AJQ "SYSTEMATIC NAME" ACDLabs              12.01 "4-(piperazin-1-yl)quinoline" 
A1AJQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 4-piperazin-1-ylquinoline     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJQ "Create component" 2024-04-03 RCSB 
A1AJQ "Initial release"  2024-05-08 RCSB 
# 
