data_A1BXF
# 
_chem_comp.id                                    A1BXF 
_chem_comp.name                                  7,8-dichloro-2-methylquinolin-4-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 Cl2 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                        227.090 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXF 
_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        7I1M 
_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 
A1BXF N1  N1  N  0 1 Y N N N N N -4.989  5.125 -16.805 1.223  1.319  -0.000 N1  A1BXF 1  
A1BXF C4  C1  C  0 1 Y N N N N N -5.968  4.869 -19.425 2.359  -1.207 -0.000 C4  A1BXF 2  
A1BXF C5  C2  C  0 1 Y N N N N N -6.862  4.734 -18.320 0.952  -1.050 -0.000 C5  A1BXF 3  
A1BXF C6  C3  C  0 1 Y N N N N N -8.234  4.446 -18.462 0.095  -2.159 -0.000 C6  A1BXF 4  
A1BXF C7  C4  C  0 1 Y N N N N N -9.038  4.317 -17.365 -1.255 -1.969 0.000  C7  A1BXF 5  
A1BXF C8  C5  C  0 1 Y N N N N N -8.513  4.473 -16.093 -1.794 -0.684 0.000  C8  A1BXF 6  
A1BXF C10 C6  C  0 1 Y N N N N N -6.320  4.877 -17.021 0.409  0.257  -0.000 C10 A1BXF 7  
A1BXF C1  C7  C  0 1 N N N N N N -2.739  5.533 -17.568 3.390  2.423  0.001  C1  A1BXF 8  
A1BXF C2  C8  C  0 1 Y N N N N N -4.183  5.244 -17.848 2.529  1.186  0.000  C2  A1BXF 9  
A1BXF C3  C9  C  0 1 Y N N N N N -4.638  5.120 -19.175 3.138  -0.061 -0.000 C3  A1BXF 10 
A1BXF C9  C10 C  0 1 Y N N N N N -7.177  4.739 -15.899 -0.988 0.416  -0.000 C9  A1BXF 11 
A1BXF CL1 CL1 CL 0 0 N N N N N N -6.556  4.907 -14.286 -1.684 2.006  -0.001 CL1 A1BXF 12 
A1BXF CL2 CL2 CL 0 0 N N N N N N -9.568  4.323 -14.724 -3.518 -0.481 0.001  CL2 A1BXF 13 
A1BXF N2  N2  N  0 1 N N N N N N -6.441  4.754 -20.712 2.938  -2.466 -0.000 N2  A1BXF 14 
A1BXF H1  H1  H  0 1 N N N N N N -8.655  4.326 -19.449 0.502  -3.159 -0.001 H1  A1BXF 15 
A1BXF H2  H2  H  0 1 N N N N N N -10.087 4.093 -17.490 -1.914 -2.824 -0.000 H2  A1BXF 16 
A1BXF H3  H3  H  0 1 N N N N N N -2.582  5.602 -16.481 3.598  2.720  1.029  H3  A1BXF 17 
A1BXF H4  H4  H  0 1 N N N N N N -2.117  4.723 -17.978 4.328  2.212  -0.513 H4  A1BXF 18 
A1BXF H5  H5  H  0 1 N N N N N N -2.458  6.486 -18.040 2.868  3.230  -0.512 H5  A1BXF 19 
A1BXF H6  H6  H  0 1 N N N N N N -3.944  5.222 -19.996 4.216  -0.138 0.000  H6  A1BXF 20 
A1BXF H7  H7  H  0 1 N N N N N N -7.424  4.573 -20.691 3.904  -2.556 0.000  H7  A1BXF 21 
A1BXF H8  H8  H  0 1 N N N N N N -6.269  5.606 -21.207 2.378  -3.258 -0.000 H8  A1BXF 22 
# 
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 
A1BXF N2  C4  SING N N 1  
A1BXF C4  C3  DOUB Y N 2  
A1BXF C4  C5  SING Y N 3  
A1BXF C3  C2  SING Y N 4  
A1BXF C6  C5  DOUB Y N 5  
A1BXF C6  C7  SING Y N 6  
A1BXF C5  C10 SING Y N 7  
A1BXF C2  C1  SING N N 8  
A1BXF C2  N1  DOUB Y N 9  
A1BXF C7  C8  DOUB Y N 10 
A1BXF C10 N1  SING Y N 11 
A1BXF C10 C9  DOUB Y N 12 
A1BXF C8  C9  SING Y N 13 
A1BXF C8  CL2 SING N N 14 
A1BXF C9  CL1 SING N N 15 
A1BXF C6  H1  SING N N 16 
A1BXF C7  H2  SING N N 17 
A1BXF C1  H3  SING N N 18 
A1BXF C1  H4  SING N N 19 
A1BXF C1  H5  SING N N 20 
A1BXF C3  H6  SING N N 21 
A1BXF N2  H7  SING N N 22 
A1BXF N2  H8  SING N N 23 
# 
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 
A1BXF SMILES           ACDLabs              14.52   "Clc1c(Cl)ccc2c(N)cc(C)nc12"                                                     
A1BXF InChI            InChI                1.06    "InChI=1S/C10H8Cl2N2/c1-5-4-8(13)6-2-3-7(11)9(12)10(6)14-5/h2-4H,1H3,(H2,13,14)" 
A1BXF InChIKey         InChI                1.06    YOXFYSBUBIJKKS-UHFFFAOYSA-N                                                      
A1BXF SMILES_CANONICAL CACTVS               3.385   "Cc1cc(N)c2ccc(Cl)c(Cl)c2n1"                                                     
A1BXF SMILES           CACTVS               3.385   "Cc1cc(N)c2ccc(Cl)c(Cl)c2n1"                                                     
A1BXF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c2ccc(c(c2n1)Cl)Cl)N"                                                     
A1BXF SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c2ccc(c(c2n1)Cl)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 
A1BXF "SYSTEMATIC NAME" ACDLabs              14.52   7,8-dichloro-2-methylquinolin-4-amine          
A1BXF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "7,8-bis(chloranyl)-2-methyl-quinolin-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 
A1BXF "Create component" 2025-02-20 RCSB 
A1BXF "Initial release"  2025-03-05 RCSB 
# 
