data_A1IVU
# 
_chem_comp.id                                    A1IVU 
_chem_comp.name                                  "~{N}-(3,4-dichlorophenyl)pyridin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 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                     2024-12-05 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        239.101 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IVU 
_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        9HLF 
_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 
A1IVU C4  C1  C  0 1 Y N N N N N 7.998  -14.921 -11.669 0.199  -1.229 0.202  C4  A1IVU 1  
A1IVU C5  C2  C  0 1 Y N N N N N 6.104  -15.893 -13.025 2.545  -0.659 0.094  C5  A1IVU 2  
A1IVU C6  C3  C  0 1 Y N N N N N 6.226  -17.281 -13.088 3.766  -0.707 0.767  C6  A1IVU 3  
A1IVU C11 C4  C  0 1 Y N N N N N 10.304 -15.580 -11.791 -1.529 0.434  0.237  C11 A1IVU 4  
A1IVU C7  C5  C  0 1 Y N N N N N 5.693  -17.949 -14.155 4.734  0.227  0.467  C7  A1IVU 5  
A1IVU C8  C6  C  0 1 Y N N N N N 4.949  -16.021 -15.106 3.377  1.234  -1.106 C8  A1IVU 6  
A1IVU C9  C7  C  0 1 Y N N N N N 5.442  -15.264 -14.080 2.358  0.337  -0.865 C9  A1IVU 7  
A1IVU C10 C8  C  0 1 Y N N N N N 8.976  -15.821 -12.097 -0.201 0.087  0.395  C10 A1IVU 8  
A1IVU N1  N1  N  0 1 N N N N N N 6.636  -15.130 -11.974 1.541  -1.585 0.367  N1  A1IVU 9  
A1IVU N2  N2  N  0 1 Y N N N N N 5.054  -17.354 -15.170 4.517  1.158  -0.444 N2  A1IVU 10 
A1IVU C3  C9  C  0 1 Y N N N N N 8.380  -13.789 -10.955 -0.737 -2.193 -0.148 C3  A1IVU 11 
A1IVU CL1 CL1 CL 0 0 N N N N N N 12.326 -14.123 -10.672 -4.128 -0.091 -0.311 CL1 A1IVU 12 
A1IVU C1  C10 C  0 1 Y N N N N N 10.673 -14.449 -11.073 -2.460 -0.530 -0.113 C1  A1IVU 13 
A1IVU C2  C11 C  0 1 Y N N N N N 9.706  -13.553 -10.657 -2.064 -1.841 -0.305 C2  A1IVU 14 
A1IVU CL2 CL2 CL 0 0 N N N N N N 11.477 -16.725 -12.344 -2.030 2.079  0.477  CL2 A1IVU 15 
A1IVU H1  H1  H  0 1 N N N N N N 6.735  -17.821 -12.304 3.950  -1.466 1.513  H1  A1IVU 16 
A1IVU H2  H2  H  0 1 N N N N N N 5.794  -19.024 -14.181 5.682  0.198  0.983  H2  A1IVU 17 
A1IVU H3  H3  H  0 1 N N N N N N 4.444  -15.513 -15.914 3.241  2.009  -1.846 H3  A1IVU 18 
A1IVU H4  H4  H  0 1 N N N N N N 5.320  -14.191 -14.086 1.428  0.405  -1.410 H4  A1IVU 19 
A1IVU H5  H5  H  0 1 N N N N N N 8.698  -16.698 -12.662 0.526  0.838  0.668  H5  A1IVU 20 
A1IVU H6  H6  H  0 1 N N N N N N 5.974  -14.683 -11.372 1.773  -2.476 0.671  H6  A1IVU 21 
A1IVU H7  H7  H  0 1 N N N N N N 7.628  -13.086 -10.630 -0.429 -3.217 -0.299 H7  A1IVU 22 
A1IVU H8  H8  H  0 1 N N N N N N 9.988  -12.671 -10.101 -2.792 -2.590 -0.578 H8  A1IVU 23 
# 
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 
A1IVU N2  C8  DOUB Y N 1  
A1IVU N2  C7  SING Y N 2  
A1IVU C8  C9  SING Y N 3  
A1IVU C7  C6  DOUB Y N 4  
A1IVU C9  C5  DOUB Y N 5  
A1IVU C6  C5  SING Y N 6  
A1IVU C5  N1  SING N N 7  
A1IVU CL2 C11 SING N N 8  
A1IVU C10 C11 DOUB Y N 9  
A1IVU C10 C4  SING Y N 10 
A1IVU N1  C4  SING N N 11 
A1IVU C11 C1  SING Y N 12 
A1IVU C4  C3  DOUB Y N 13 
A1IVU C1  CL1 SING N N 14 
A1IVU C1  C2  DOUB Y N 15 
A1IVU C3  C2  SING Y N 16 
A1IVU C6  H1  SING N N 17 
A1IVU C7  H2  SING N N 18 
A1IVU C8  H3  SING N N 19 
A1IVU C9  H4  SING N N 20 
A1IVU C10 H5  SING N N 21 
A1IVU N1  H6  SING N N 22 
A1IVU C3  H7  SING N N 23 
A1IVU C2  H8  SING N N 24 
# 
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 
A1IVU InChI            InChI                1.06  "InChI=1S/C11H8Cl2N2/c12-10-2-1-9(7-11(10)13)15-8-3-5-14-6-4-8/h1-7H,(H,14,15)" 
A1IVU InChIKey         InChI                1.06  PIOXIDGULSGPDO-UHFFFAOYSA-N                                                     
A1IVU SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(Nc2ccncc2)cc1Cl"                                                       
A1IVU SMILES           CACTVS               3.385 "Clc1ccc(Nc2ccncc2)cc1Cl"                                                       
A1IVU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Nc2ccncc2)Cl)Cl"                                                     
A1IVU SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Nc2ccncc2)Cl)Cl"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IVU 
_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        "~{N}-(3,4-dichlorophenyl)pyridin-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 
A1IVU "Create component" 2024-12-05 PDBE 
A1IVU "Initial release"  2025-05-21 RCSB 
# 
