data_A1IKC
# 
_chem_comp.id                                    A1IKC 
_chem_comp.name                                  "N',N'-dimethyl-N-(6-naphthalen-2-yl-5-pyridin-4-yl-pyridazin-3-yl)ethane-1,2-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N1,N1-dimethyl-N2-(6-(naphthalen-2-yl)-5-(pyridin-4-yl)pyridazin-3-yl)ethane-1,2-diamine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-06 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        369.462 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKC 
_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        9GCQ 
_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 
A1IKC C04  C1  C 0 1 N N N N N N 22.420 37.712 41.193 -5.982 1.232  -0.141 C04  A1IKC 1  
A1IKC C05  C2  C 0 1 N N N N N N 23.131 38.858 40.461 -4.582 0.615  -0.136 C05  A1IKC 2  
A1IKC C07  C3  C 0 1 Y N N N N N 21.318 40.619 40.744 -2.233 1.347  0.112  C07  A1IKC 3  
A1IKC C10  C4  C 0 1 Y N N N N N 18.613 41.414 40.454 0.419  0.834  0.211  C10  A1IKC 4  
A1IKC C11  C5  C 0 1 Y N N N N N 17.142 41.539 40.356 1.881  0.607  0.273  C11  A1IKC 5  
A1IKC C12  C6  C 0 1 Y N N N N N 16.391 42.457 39.572 2.379  -0.578 0.842  C12  A1IKC 6  
A1IKC C13  C7  C 0 1 Y N N N N N 14.988 42.448 39.590 3.714  -0.810 0.912  C13  A1IKC 7  
A1IKC C14  C8  C 0 1 Y N N N N N 14.271 41.509 40.411 4.621  0.142  0.410  C14  A1IKC 8  
A1IKC C15  C9  C 0 1 Y N N N N N 12.860 41.447 40.485 6.008  -0.075 0.470  C15  A1IKC 9  
A1IKC C17  C10 C 0 1 Y N N N N N 12.997 39.557 42.080 6.378  2.043  -0.591 C17  A1IKC 10 
A1IKC C18  C11 C 0 1 Y N N N N N 14.355 39.623 42.007 5.042  2.288  -0.666 C18  A1IKC 11 
A1IKC C19  C12 C 0 1 Y N N N N N 15.006 40.615 41.160 4.131  1.341  -0.166 C19  A1IKC 12 
A1IKC C20  C13 C 0 1 Y N N N N N 16.408 40.655 41.109 2.746  1.559  -0.234 C20  A1IKC 13 
A1IKC C21  C14 C 0 1 Y N N N N N 19.616 42.408 40.673 -0.459 -0.250 0.007  C21  A1IKC 14 
A1IKC C22  C15 C 0 1 Y N N N N N 20.956 41.984 40.802 -1.826 0.023  -0.042 C22  A1IKC 15 
A1IKC C23  C16 C 0 1 Y N N N N N 19.334 43.830 40.762 0.054  -1.632 -0.154 C23  A1IKC 16 
A1IKC C24  C17 C 0 1 Y N N N N N 18.335 44.336 41.594 1.083  -1.916 -1.056 C24  A1IKC 17 
A1IKC C25  C18 C 0 1 Y N N N N N 18.142 45.730 41.662 1.530  -3.216 -1.175 C25  A1IKC 18 
A1IKC C01  C19 C 0 1 N N N N N N 21.613 37.298 38.786 -7.012 -0.751 0.792  C01  A1IKC 19 
A1IKC C03  C20 C 0 1 N N N N N N 20.558 36.268 40.754 -8.311 0.750  -0.594 C03  A1IKC 20 
A1IKC C16  C21 C 0 1 Y N N N N N 12.257 40.489 41.305 6.860  0.864  -0.024 C16  A1IKC 21 
A1IKC C27  C22 C 0 1 Y N N N N N 19.856 46.136 40.187 0.032  -3.957 0.417  C27  A1IKC 22 
A1IKC C28  C23 C 0 1 Y N N N N N 20.120 44.764 40.066 -0.475 -2.686 0.598  C28  A1IKC 23 
A1IKC N02  N1  N 0 1 N N N N N N 21.811 36.744 40.202 -6.982 0.176  -0.347 N02  A1IKC 24 
A1IKC N06  N2  N 0 1 N N N N N N 22.652 40.160 40.875 -3.585 1.668  0.070  N06  A1IKC 25 
A1IKC N08  N3  N 0 1 Y N N N N N 20.259 39.735 40.560 -1.331 2.299  0.304  N08  A1IKC 26 
A1IKC N09  N4  N 0 1 Y N N N N N 19.077 40.112 40.456 -0.072 2.057  0.351  N09  A1IKC 27 
A1IKC N26  N5  N 0 1 Y N N N N N 18.888 46.619 40.977 0.999  -4.183 -0.451 N26  A1IKC 28 
A1IKC H041 H1  H 0 0 N N N N N N 21.624 38.128 41.828 -6.165 1.724  0.814  H041 A1IKC 29 
A1IKC H042 H2  H 0 0 N N N N N N 23.148 37.177 41.820 -6.054 1.963  -0.946 H042 A1IKC 30 
A1IKC H051 H3  H 0 0 N N N N N N 24.209 38.796 40.670 -4.510 -0.116 0.669  H051 A1IKC 31 
A1IKC H052 H4  H 0 0 N N N N N N 22.960 38.746 39.380 -4.398 0.123  -1.091 H052 A1IKC 32 
A1IKC H121 H5  H 0 0 N N N N N N 16.909 43.174 38.952 1.689  -1.314 1.230  H121 A1IKC 33 
A1IKC H131 H6  H 0 0 N N N N N N 14.441 43.153 38.982 4.082  -1.725 1.353  H131 A1IKC 34 
A1IKC H151 H7  H 0 0 N N N N N N 12.254 42.134 39.913 6.396  -0.984 0.907  H151 A1IKC 35 
A1IKC H171 H8  H 0 0 N N N N N N 12.503 38.826 42.702 7.076  2.772  -0.976 H171 A1IKC 36 
A1IKC H181 H9  H 0 0 N N N N N N 14.956 38.934 42.582 4.682  3.206  -1.108 H181 A1IKC 37 
A1IKC H201 H10 H 0 0 N N N N N N 16.950 39.937 41.706 2.359  2.467  -0.674 H201 A1IKC 38 
A1IKC H221 H11 H 0 0 N N N N N N 21.728 42.725 40.949 -2.547 -0.767 -0.194 H221 A1IKC 39 
A1IKC H241 H12 H 0 0 N N N N N N 17.718 43.669 42.178 1.521  -1.129 -1.653 H241 A1IKC 40 
A1IKC H251 H13 H 0 0 N N N N N N 17.354 46.106 42.297 2.324  -3.445 -1.870 H251 A1IKC 41 
A1IKC H011 H14 H 0 0 N N N N N N 22.577 37.651 38.392 -7.265 -0.203 1.700  H011 A1IKC 42 
A1IKC H012 H15 H 0 0 N N N N N N 21.219 36.505 38.134 -7.761 -1.523 0.613  H012 A1IKC 43 
A1IKC H013 H16 H 0 0 N N N N N N 20.900 38.135 38.816 -6.033 -1.215 0.910  H013 A1IKC 44 
A1IKC H031 H17 H 0 0 N N N N N N 20.728 35.877 41.768 -8.276 1.377  -1.485 H031 A1IKC 45 
A1IKC H033 H18 H 0 0 N N N N N N 19.838 37.098 40.798 -9.032 -0.054 -0.744 H033 A1IKC 46 
A1IKC H032 H19 H 0 0 N N N N N N 20.157 35.468 40.115 -8.611 1.353  0.263  H032 A1IKC 47 
A1IKC H161 H20 H 0 0 N N N N N N 11.178 40.456 41.351 7.925  0.694  0.024  H161 A1IKC 48 
A1IKC H271 H21 H 0 0 N N N N N N 20.457 46.831 39.620 -0.373 -4.778 0.989  H271 A1IKC 49 
A1IKC H281 H22 H 0 0 N N N N N N 20.929 44.424 39.436 -1.267 -2.508 1.310  H281 A1IKC 50 
A1IKC H061 H24 H 0 0 N N N N N N 22.859 40.221 41.851 -3.868 2.589  0.177  H061 A1IKC 51 
# 
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 
A1IKC N02 C01  SING N N 1  
A1IKC C03 N02  SING N N 2  
A1IKC C04 N02  SING N N 3  
A1IKC C05 C04  SING N N 4  
A1IKC N06 C05  SING N N 5  
A1IKC C07 N06  SING N N 6  
A1IKC N08 C07  DOUB Y N 7  
A1IKC N09 N08  SING Y N 8  
A1IKC C10 N09  DOUB Y N 9  
A1IKC C12 C11  SING Y N 10 
A1IKC C13 C12  DOUB Y N 11 
A1IKC C14 C13  SING Y N 12 
A1IKC C15 C14  SING Y N 13 
A1IKC C16 C15  DOUB Y N 14 
A1IKC C17 C16  SING Y N 15 
A1IKC C18 C17  DOUB Y N 16 
A1IKC C19 C18  SING Y N 17 
A1IKC C20 C19  SING Y N 18 
A1IKC C11 C10  SING N N 19 
A1IKC C21 C10  SING Y N 20 
A1IKC C22 C21  DOUB Y N 21 
A1IKC C23 C21  SING N N 22 
A1IKC C24 C23  DOUB Y N 23 
A1IKC C25 C24  SING Y N 24 
A1IKC N26 C25  DOUB Y N 25 
A1IKC C27 N26  SING Y N 26 
A1IKC C28 C27  DOUB Y N 27 
A1IKC C07 C22  SING Y N 28 
A1IKC C11 C20  DOUB Y N 29 
A1IKC C14 C19  DOUB Y N 30 
A1IKC C23 C28  SING Y N 31 
A1IKC C04 H041 SING N N 32 
A1IKC C04 H042 SING N N 33 
A1IKC C05 H051 SING N N 34 
A1IKC C05 H052 SING N N 35 
A1IKC C12 H121 SING N N 36 
A1IKC C13 H131 SING N N 37 
A1IKC C15 H151 SING N N 38 
A1IKC C17 H171 SING N N 39 
A1IKC C18 H181 SING N N 40 
A1IKC C20 H201 SING N N 41 
A1IKC C22 H221 SING N N 42 
A1IKC C24 H241 SING N N 43 
A1IKC C25 H251 SING N N 44 
A1IKC C01 H011 SING N N 45 
A1IKC C01 H012 SING N N 46 
A1IKC C01 H013 SING N N 47 
A1IKC C03 H031 SING N N 48 
A1IKC C03 H033 SING N N 49 
A1IKC C03 H032 SING N N 50 
A1IKC C16 H161 SING N N 51 
A1IKC C27 H271 SING N N 52 
A1IKC C28 H281 SING N N 53 
A1IKC N06 H061 SING N N 54 
# 
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 
A1IKC InChI            InChI                1.06  "InChI=1S/C23H23N5/c1-28(2)14-13-25-22-16-21(18-9-11-24-12-10-18)23(27-26-22)20-8-7-17-5-3-4-6-19(17)15-20/h3-12,15-16H,13-14H2,1-2H3,(H,25,26)" 
A1IKC InChIKey         InChI                1.06  XDYGRRRDJKDODS-UHFFFAOYSA-N                                                                                                                      
A1IKC SMILES_CANONICAL CACTVS               3.385 "CN(C)CCNc1cc(c2ccncc2)c(nn1)c3ccc4ccccc4c3"                                                                                                     
A1IKC SMILES           CACTVS               3.385 "CN(C)CCNc1cc(c2ccncc2)c(nn1)c3ccc4ccccc4c3"                                                                                                     
A1IKC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCNc1cc(c(nn1)c2ccc3ccccc3c2)c4ccncc4"                                                                                                     
A1IKC SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)CCNc1cc(c(nn1)c2ccc3ccccc3c2)c4ccncc4"                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IKC 
_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}',~{N}'-dimethyl-~{N}-(6-naphthalen-2-yl-5-pyridin-4-yl-pyridazin-3-yl)ethane-1,2-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IKC "Create component" 2024-08-06 PDBE 
A1IKC "Initial release"  2025-08-13 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IKC 
_pdbx_chem_comp_synonyms.name         "N1,N1-dimethyl-N2-(6-(naphthalen-2-yl)-5-(pyridin-4-yl)pyridazin-3-yl)ethane-1,2-diamine" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
