data_A1BXJ
# 
_chem_comp.id                                    A1BXJ 
_chem_comp.name                                  "ethyl 4-amino-8-cyanoquinoline-3-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-20 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        241.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXJ 
_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        7I1Q 
_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 
A1BXJ N1  N1  N 0 1 Y N N N N N -5.814  5.703  -17.196 -0.823 -1.352 -0.039 N1  A1BXJ 1  
A1BXJ N3  N2  N 0 1 N N N N N N -6.525  5.317  -20.656 -3.973 -3.010 -0.030 N3  A1BXJ 2  
A1BXJ C4  C1  C 0 1 Y N N N N N -5.848  5.882  -14.789 1.011  0.147  -0.033 C4  A1BXJ 3  
A1BXJ C5  C2  C 0 1 Y N N N N N -5.203  5.920  -16.052 0.471  -1.148 -0.052 C5  A1BXJ 4  
A1BXJ C6  C3  C 0 1 Y N N N N N -7.156  5.421  -17.181 -1.700 -0.344 -0.007 C6  A1BXJ 5  
A1BXJ C7  C4  C 0 1 Y N N N N N -7.818  5.185  -18.420 -3.094 -0.598 0.007  C7  A1BXJ 6  
A1BXJ C8  C5  C 0 1 Y N N N N N -9.167  4.895  -18.436 -3.981 0.471  0.041  C8  A1BXJ 7  
A1BXJ C10 C6  C 0 1 Y N N N N N -9.288  5.054  -16.038 -2.177 2.046  0.047  C10 A1BXJ 8  
A1BXJ C13 C7  C 0 1 N N N N N N -7.077  5.250  -19.653 -3.584 -1.943 -0.013 C13 A1BXJ 9  
A1BXJ C1  C8  C 0 1 N N N N N N -5.618  9.210  -13.898 5.491  -1.763 0.121  C1  A1BXJ 10 
A1BXJ C2  C9  C 0 1 N N N N N N -4.746  8.446  -12.975 4.720  -0.445 0.015  C2  A1BXJ 11 
A1BXJ O1  O1  O 0 1 N N N N N N -4.286  7.237  -13.659 3.294  -0.716 0.036  O1  A1BXJ 12 
A1BXJ C3  C10 C 0 1 N N N N N N -5.053  6.146  -13.557 2.468  0.346  -0.049 C3  A1BXJ 13 
A1BXJ O2  O2  O 0 1 N N N N N N -5.102  5.449  -12.574 2.928  1.467  -0.139 O2  A1BXJ 14 
A1BXJ C9  C11 C 0 1 Y N N N N N -9.905  4.831  -17.234 -3.515 1.777  0.061  C9  A1BXJ 15 
A1BXJ C11 C12 C 0 1 Y N N N N N -7.909  5.354  -15.971 -1.249 0.996  0.014  C11 A1BXJ 16 
A1BXJ C12 C13 C 0 1 Y N N N N N -7.228  5.592  -14.742 0.144  1.252  -0.001 C12 A1BXJ 17 
A1BXJ N2  N3  N 0 1 N N N N N N -7.904  5.539  -13.548 0.632  2.538  0.018  N2  A1BXJ 18 
A1BXJ H6  H1  H 0 1 N N N N N N -4.146  6.141  -16.075 1.138  -1.997 -0.078 H6  A1BXJ 19 
A1BXJ H7  H2  H 0 1 N N N N N N -9.664  4.715  -19.378 -5.045 0.283  0.052  H7  A1BXJ 20 
A1BXJ H9  H3  H 0 1 N N N N N N -9.864  5.000  -15.126 -1.833 3.069  0.063  H9  A1BXJ 21 
A1BXJ H1  H4  H 0 1 N N N N N N -5.972  10.123 -13.397 6.562  -1.559 0.105  H1  A1BXJ 22 
A1BXJ H2  H5  H 0 1 N N N N N N -5.048  9.483  -14.798 5.230  -2.262 1.054  H2  A1BXJ 23 
A1BXJ H3  H6  H 0 1 N N N N N N -6.481  8.591  -14.184 5.231  -2.405 -0.720 H3  A1BXJ 24 
A1BXJ H4  H7  H 0 1 N N N N N N -3.880  9.062  -12.689 4.981  0.197  0.856  H4  A1BXJ 25 
A1BXJ H5  H8  H 0 1 N N N N N N -5.313  8.169  -12.074 4.981  0.054  -0.918 H5  A1BXJ 26 
A1BXJ H8  H9  H 0 1 N N N N N N -10.961 4.605  -17.262 -4.222 2.594  0.086  H8  A1BXJ 27 
A1BXJ H11 H10 H 0 1 N N N N N N -7.271  5.730  -12.797 1.584  2.698  -0.072 H11 A1BXJ 28 
A1BXJ H10 H11 H 0 1 N N N N N N -8.636  6.220  -13.549 0.022  3.286  0.122  H10 A1BXJ 29 
# 
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 
A1BXJ C1  C2  SING N N 1  
A1BXJ C2  O1  SING N N 2  
A1BXJ O1  C3  SING N N 3  
A1BXJ C3  O2  DOUB N N 4  
A1BXJ C3  C4  SING N N 5  
A1BXJ C4  C5  DOUB Y N 6  
A1BXJ C5  N1  SING Y N 7  
A1BXJ N1  C6  DOUB Y N 8  
A1BXJ C6  C7  SING Y N 9  
A1BXJ C7  C8  DOUB Y N 10 
A1BXJ C8  C9  SING Y N 11 
A1BXJ C9  C10 DOUB Y N 12 
A1BXJ C10 C11 SING Y N 13 
A1BXJ C11 C12 DOUB Y N 14 
A1BXJ C12 N2  SING N N 15 
A1BXJ C7  C13 SING N N 16 
A1BXJ C13 N3  TRIP N N 17 
A1BXJ C4  C12 SING Y N 18 
A1BXJ C6  C11 SING Y N 19 
A1BXJ C5  H6  SING N N 20 
A1BXJ C8  H7  SING N N 21 
A1BXJ C10 H9  SING N N 22 
A1BXJ C1  H1  SING N N 23 
A1BXJ C1  H2  SING N N 24 
A1BXJ C1  H3  SING N N 25 
A1BXJ C2  H4  SING N N 26 
A1BXJ C2  H5  SING N N 27 
A1BXJ C9  H8  SING N N 28 
A1BXJ N2  H11 SING N N 29 
A1BXJ N2  H10 SING N N 30 
# 
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 
A1BXJ SMILES           ACDLabs              14.52   "O=C(OCC)c1cnc2c(cccc2c1N)C#N"                                                                       
A1BXJ InChI            InChI                1.06    "InChI=1S/C13H11N3O2/c1-2-18-13(17)10-7-16-12-8(6-14)4-3-5-9(12)11(10)15/h3-5,7H,2H2,1H3,(H2,15,16)" 
A1BXJ InChIKey         InChI                1.06    QGBFHTFGHPLYKS-UHFFFAOYSA-N                                                                          
A1BXJ SMILES_CANONICAL CACTVS               3.385   "CCOC(=O)c1cnc2c(cccc2c1N)C#N"                                                                       
A1BXJ SMILES           CACTVS               3.385   "CCOC(=O)c1cnc2c(cccc2c1N)C#N"                                                                       
A1BXJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCOC(=O)c1cnc2c(cccc2c1N)C#N"                                                                       
A1BXJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCOC(=O)c1cnc2c(cccc2c1N)C#N"                                                                       
# 
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 
A1BXJ "SYSTEMATIC NAME" ACDLabs              14.52   "ethyl 4-amino-8-cyanoquinoline-3-carboxylate"   
A1BXJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "ethyl 4-azanyl-8-cyano-quinoline-3-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BXJ "Create component" 2025-02-20 RCSB 
A1BXJ "Initial release"  2025-03-05 RCSB 
# 
