data_A1BXH
# 
_chem_comp.id                                    A1BXH 
_chem_comp.name                                  8-chloroquinolin-4-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 Cl N2" 
_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                        178.618 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXH 
_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        7I1O 
_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 
A1BXH N1  N1  N  0 1 N N N N N N -3.745 5.866 -16.274 3.394  -0.669 -0.004 N1  A1BXH 1  
A1BXH C4  C1  C  0 1 Y N N N N N -7.215 4.692 -16.911 -0.193 0.306  -0.002 C4  A1BXH 2  
A1BXH C5  C2  C  0 1 Y N N N N N -8.064 4.367 -18.002 -1.463 -0.298 -0.001 C5  A1BXH 3  
A1BXH C6  C3  C  0 1 Y N N N N N -7.611 4.466 -19.284 -1.566 -1.656 0.001  C6  A1BXH 4  
A1BXH C7  C4  C  0 1 Y N N N N N -6.301 4.890 -19.546 -0.430 -2.461 0.000  C7  A1BXH 5  
A1BXH C8  C5  C  0 1 Y N N N N N -5.459 5.207 -18.528 0.817  -1.911 -0.001 C8  A1BXH 6  
A1BXH C1  C6  C  0 1 Y N N N N N -5.046 5.443 -16.072 2.236  0.094  0.002  C1  A1BXH 7  
A1BXH C2  C7  C  0 1 Y N N N N N -5.570 5.325 -14.791 2.293  1.479  0.007  C2  A1BXH 8  
A1BXH C3  C8  C  0 1 Y N N N N N -6.900 4.895 -14.643 1.116  2.215  -0.004 C3  A1BXH 9  
A1BXH N2  N2  N  0 1 Y N N N N N -7.706 4.577 -15.635 -0.063 1.638  -0.003 N2  A1BXH 10 
A1BXH C9  C9  C  0 1 Y N N N N N -5.886 5.122 -17.185 0.959  -0.516 0.003  C9  A1BXH 11 
A1BXH CL1 CL1 CL 0 0 N N N N N N -9.685 3.844 -17.701 -2.895 0.684  0.001  CL1 A1BXH 12 
A1BXH H1  H1  H  0 1 N N N N N N -3.311 6.044 -15.391 4.261  -0.235 -0.004 H1  A1BXH 13 
A1BXH H2  H2  H  0 1 N N N N N N -3.235 5.155 -16.759 3.336  -1.637 -0.003 H2  A1BXH 14 
A1BXH H3  H3  H  0 1 N N N N N N -8.267 4.216 -20.105 -2.543 -2.116 0.002  H3  A1BXH 15 
A1BXH H4  H4  H  0 1 N N N N N N -5.958 4.965 -20.567 -0.538 -3.536 0.002  H4  A1BXH 16 
A1BXH H5  H5  H  0 1 N N N N N N -4.452 5.528 -18.749 1.691  -2.545 -0.001 H5  A1BXH 17 
A1BXH H6  H6  H  0 1 N N N N N N -4.967 5.559 -13.926 3.248  1.983  0.007  H6  A1BXH 18 
A1BXH H7  H7  H  0 1 N N N N N N -7.291 4.820 -13.639 1.171  3.294  0.000  H7  A1BXH 19 
# 
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 
A1BXH C7 C6  DOUB Y N 1  
A1BXH C7 C8  SING Y N 2  
A1BXH C6 C5  SING Y N 3  
A1BXH C8 C9  DOUB Y N 4  
A1BXH C5 CL1 SING N N 5  
A1BXH C5 C4  DOUB Y N 6  
A1BXH C9 C4  SING Y N 7  
A1BXH C9 C1  SING Y N 8  
A1BXH C4 N2  SING Y N 9  
A1BXH N1 C1  SING N N 10 
A1BXH C1 C2  DOUB Y N 11 
A1BXH N2 C3  DOUB Y N 12 
A1BXH C2 C3  SING Y N 13 
A1BXH N1 H1  SING N N 14 
A1BXH N1 H2  SING N N 15 
A1BXH C6 H3  SING N N 16 
A1BXH C7 H4  SING N N 17 
A1BXH C8 H5  SING N N 18 
A1BXH C2 H6  SING N N 19 
A1BXH C3 H7  SING N N 20 
# 
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 
A1BXH SMILES           ACDLabs              14.52   "Clc1cccc2c(N)ccnc12"                                                
A1BXH InChI            InChI                1.06    "InChI=1S/C9H7ClN2/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-5H,(H2,11,12)" 
A1BXH InChIKey         InChI                1.06    OIXSIWQVJINCRY-UHFFFAOYSA-N                                          
A1BXH SMILES_CANONICAL CACTVS               3.385   "Nc1ccnc2c(Cl)cccc12"                                                
A1BXH SMILES           CACTVS               3.385   "Nc1ccnc2c(Cl)cccc12"                                                
A1BXH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(ccnc2c(c1)Cl)N"                                              
A1BXH SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(ccnc2c(c1)Cl)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 
A1BXH "SYSTEMATIC NAME" ACDLabs              14.52   8-chloroquinolin-4-amine    
A1BXH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 8-chloranylquinolin-4-amine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BXH "Create component" 2025-02-20 RCSB 
A1BXH "Initial release"  2025-03-05 RCSB 
# 
