data_A1BXC
# 
_chem_comp.id                                    A1BXC 
_chem_comp.name                                  5-chloroquinolin-2-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                     A1BXC 
_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        7I1K 
_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 
A1BXC N1  N1  N  0 1 N N N N N N -3.724  5.561 -19.125 3.923  0.455  0.003  N1  A1BXC 1  
A1BXC C4  C1  C  0 1 Y N N N N N -7.145  4.906 -16.956 -0.182 0.154  -0.003 C4  A1BXC 2  
A1BXC C5  C2  C  0 1 Y N N N N N -8.381  4.640 -16.300 -1.577 -0.008 -0.000 C5  A1BXC 3  
A1BXC C6  C3  C  0 1 Y N N N N N -9.477  4.214 -16.989 -2.110 -1.263 0.001  C6  A1BXC 4  
A1BXC C7  C4  C  0 1 Y N N N N N -9.403  4.032 -18.382 -1.289 -2.387 -0.001 C7  A1BXC 5  
A1BXC C8  C5  C  0 1 Y N N N N N -8.239  4.272 -19.051 0.067  -2.266 -0.003 C8  A1BXC 6  
A1BXC C1  C6  C  0 1 Y N N N N N -4.850  5.347 -18.411 2.540  0.351  0.005  C1  A1BXC 7  
A1BXC C2  C7  C  0 1 Y N N N N N -4.841  5.558 -16.998 1.766  1.521  -0.005 C2  A1BXC 8  
A1BXC C3  C8  C  0 1 Y N N N N N -5.973  5.341 -16.293 0.407  1.435  -0.003 C3  A1BXC 9  
A1BXC C9  C9  C  0 1 Y N N N N N -7.086  4.714 -18.364 0.654  -0.989 0.001  C9  A1BXC 10 
A1BXC N2  N2  N  0 1 Y N N N N N -5.928  4.942 -19.075 1.984  -0.843 0.000  N2  A1BXC 11 
A1BXC CL1 CL1 CL 0 0 N N N N N N -8.520  4.852 -14.583 -2.617 1.383  0.002  CL1 A1BXC 12 
A1BXC H1  H1  H  0 1 N N N N N N -3.899  5.368 -20.090 4.344  1.328  -0.006 H1  A1BXC 13 
A1BXC H2  H2  H  0 1 N N N N N N -3.440  6.514 -19.022 4.469  -0.347 0.014  H2  A1BXC 14 
A1BXC H3  H3  H  0 1 N N N N N N -10.401 4.016 -16.466 -3.183 -1.386 0.003  H3  A1BXC 15 
A1BXC H4  H4  H  0 1 N N N N N N -10.275 3.700 -18.926 -1.735 -3.371 -0.000 H4  A1BXC 16 
A1BXC H5  H5  H  0 1 N N N N N N -8.198  4.122 -20.120 0.690  -3.148 -0.003 H5  A1BXC 17 
A1BXC H6  H6  H  0 1 N N N N N N -3.941  5.887 -16.500 2.247  2.488  -0.014 H6  A1BXC 18 
A1BXC H7  H7  H  0 1 N N N N N N -5.983  5.499 -15.225 -0.205 2.325  -0.003 H7  A1BXC 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 
A1BXC N1 C1  SING N N 1  
A1BXC N2 C1  DOUB Y N 2  
A1BXC N2 C9  SING Y N 3  
A1BXC C8 C7  DOUB Y N 4  
A1BXC C8 C9  SING Y N 5  
A1BXC C1 C2  SING Y N 6  
A1BXC C7 C6  SING Y N 7  
A1BXC C9 C4  DOUB Y N 8  
A1BXC C2 C3  DOUB Y N 9  
A1BXC C6 C5  DOUB Y N 10 
A1BXC C4 C5  SING Y N 11 
A1BXC C4 C3  SING Y N 12 
A1BXC C5 CL1 SING N N 13 
A1BXC N1 H1  SING N N 14 
A1BXC N1 H2  SING N N 15 
A1BXC C6 H3  SING N N 16 
A1BXC C7 H4  SING N N 17 
A1BXC C8 H5  SING N N 18 
A1BXC C2 H6  SING N N 19 
A1BXC 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 
A1BXC SMILES           ACDLabs              14.52   "Clc1cccc2nc(N)ccc12"                                                
A1BXC InChI            InChI                1.06    "InChI=1S/C9H7ClN2/c10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-5H,(H2,11,12)" 
A1BXC InChIKey         InChI                1.06    LFNYFPRSHXRDDH-UHFFFAOYSA-N                                          
A1BXC SMILES_CANONICAL CACTVS               3.385   "Nc1ccc2c(Cl)cccc2n1"                                                
A1BXC SMILES           CACTVS               3.385   "Nc1ccc2c(Cl)cccc2n1"                                                
A1BXC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(ccc(n2)N)c(c1)Cl"                                            
A1BXC SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(ccc(n2)N)c(c1)Cl"                                            
# 
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 
A1BXC "SYSTEMATIC NAME" ACDLabs              14.52   5-chloroquinolin-2-amine    
A1BXC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 5-chloranylquinolin-2-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 
A1BXC "Create component" 2025-02-20 RCSB 
A1BXC "Initial release"  2025-03-05 RCSB 
# 
