data_A1ISU
# 
_chem_comp.id                                    A1ISU 
_chem_comp.name                                  "3,5-bis(chloranyl)aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 Cl2 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3,5-dichloroaniline 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-28 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        162.017 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ISU 
_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        9H7F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1ISU C1  C1  C  0 1 Y N N N N N -0.003 0.001  24.728 -0.000 -1.788 -0.001 C1  A1ISU 1  
A1ISU C2  C2  C  0 1 Y N N N N N -1.155 -0.194 24.028 1.202  -1.093 -0.000 C2  A1ISU 2  
A1ISU C3  C3  C  0 1 Y N N N N N -1.214 -0.202 22.646 1.199  0.289  -0.000 C3  A1ISU 3  
A1ISU C4  C4  C  0 1 Y N N N N N 0.001  0.002  21.963 0.000  0.980  -0.001 C4  A1ISU 4  
A1ISU C5  C5  C  0 1 Y N N N N N 1.213  0.205  22.648 -1.199 0.289  -0.001 C5  A1ISU 5  
A1ISU CL1 CL1 CL 0 0 N N N N N N -2.838 -0.554 21.844 2.701  1.160  0.000  CL1 A1ISU 6  
A1ISU N   N1  N  0 1 N N N N N N -0.003 0.001  26.080 -0.000 -3.185 -0.001 N   A1ISU 7  
A1ISU CL  CL2 CL 0 0 N N N N N N 2.837  0.557  21.846 -2.701 1.160  -0.000 CL  A1ISU 8  
A1ISU C   C6  C  0 1 Y N N N N N 1.150  0.196  24.030 -1.202 -1.093 0.004  C   A1ISU 9  
A1ISU H1  H1  H  0 1 N N N N N N -2.070 -0.350 24.581 2.138  -1.631 0.001  H1  A1ISU 10 
A1ISU H2  H2  H  0 1 N N N N N N 0.002  0.003  20.883 0.000  2.060  -0.000 H2  A1ISU 11 
A1ISU H3  H3  H  0 1 N N N N N N 0.926  0.158  26.414 0.840  -3.670 -0.001 H3  A1ISU 12 
A1ISU H4  H4  H  0 1 N N N N N N -0.604 0.727  26.413 -0.840 -3.670 -0.001 H4  A1ISU 13 
A1ISU H5  H5  H  0 1 N N N N N N 2.063  0.352  24.585 -2.138 -1.631 0.004  H5  A1ISU 14 
# 
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 
A1ISU CL1 C3 SING N N 1  
A1ISU CL  C5 SING N N 2  
A1ISU C4  C3 DOUB Y N 3  
A1ISU C4  C5 SING Y N 4  
A1ISU C3  C2 SING Y N 5  
A1ISU C5  C  DOUB Y N 6  
A1ISU C2  C1 DOUB Y N 7  
A1ISU C   C1 SING Y N 8  
A1ISU C1  N  SING N N 9  
A1ISU C2  H1 SING N N 10 
A1ISU C4  H2 SING N N 11 
A1ISU N   H3 SING N N 12 
A1ISU N   H4 SING N N 13 
A1ISU C   H5 SING N N 14 
# 
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 
A1ISU InChI            InChI                1.06  "InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2" 
A1ISU InChIKey         InChI                1.06  UQRLKWGPEVNVHT-UHFFFAOYSA-N                        
A1ISU SMILES_CANONICAL CACTVS               3.385 "Nc1cc(Cl)cc(Cl)c1"                                
A1ISU SMILES           CACTVS               3.385 "Nc1cc(Cl)cc(Cl)c1"                                
A1ISU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1Cl)Cl)N"                                
A1ISU SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(cc1Cl)Cl)N"                                
# 
_pdbx_chem_comp_identifier.comp_id           A1ISU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "3,5-bis(chloranyl)aniline" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ISU 
_pdbx_chem_comp_synonyms.name         3,5-dichloroaniline 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ISU "Create component" 2024-10-28 PDBE 
A1ISU "Initial release"  2025-03-12 RCSB 
# 
