data_A1IKD
# 
_chem_comp.id                                    A1IKD 
_chem_comp.name                                  "N',N'-dimethyl-N-(6-naphthalen-1-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-1-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                     A1IKD 
_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        9GCR 
_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 
A1IKD C01  C1  C 0 1 N N N N N N -19.634 -36.106 -24.189 -6.766 -0.815 0.457  C01  A1IKD 1  
A1IKD C03  C2  C 0 1 N N N N N N -21.254 -37.487 -25.274 -7.931 0.947  -0.726 C03  A1IKD 2  
A1IKD C04  C3  C 0 1 N N N N N N -21.578 -36.767 -22.901 -5.622 1.254  -0.067 C04  A1IKD 3  
A1IKD C05  C4  C 0 1 N N N N N N -22.436 -38.032 -22.979 -4.243 0.591  -0.087 C05  A1IKD 4  
A1IKD C07  C5  C 0 1 Y N N N N N -20.632 -39.805 -22.673 -1.894 1.178  0.413  C07  A1IKD 5  
A1IKD C08  C6  C 0 1 Y N N N N N -20.448 -41.219 -22.609 -1.518 -0.118 0.065  C08  A1IKD 6  
A1IKD C09  C7  C 0 1 Y N N N N N -19.205 -41.778 -22.890 -0.166 -0.449 0.145  C09  A1IKD 7  
A1IKD C10  C8  C 0 1 Y N N N N N -19.037 -43.249 -22.843 0.314  -1.807 -0.208 C10  A1IKD 8  
A1IKD C11  C9  C 0 1 Y N N N N N -19.692 -44.076 -23.766 1.304  -1.989 -1.179 C11  A1IKD 9  
A1IKD C12  C10 C 0 1 Y N N N N N -19.485 -45.454 -23.697 1.720  -3.270 -1.477 C12  A1IKD 10 
A1IKD C14  C11 C 0 1 Y N N N N N -18.054 -45.233 -21.895 0.267  -4.184 0.065  C14  A1IKD 11 
A1IKD C15  C12 C 0 1 Y N N N N N -18.199 -43.835 -21.894 -0.208 -2.940 0.424  C15  A1IKD 12 
A1IKD C16  C13 C 0 1 Y N N N N N -18.113 -40.895 -23.267 0.731  0.553  0.572  C16  A1IKD 13 
A1IKD C17  C14 C 0 1 Y N N N N N -16.721 -41.399 -23.568 2.177  0.262  0.675  C17  A1IKD 14 
A1IKD C18  C15 C 0 1 Y N N N N N -16.475 -42.434 -24.450 2.621  -0.836 1.393  C18  A1IKD 15 
A1IKD C19  C16 C 0 1 Y N N N N N -15.150 -42.901 -24.695 3.979  -1.115 1.495  C19  A1IKD 16 
A1IKD C20  C17 C 0 1 Y N N N N N -14.071 -42.335 -24.066 4.908  -0.322 0.894  C20  A1IKD 17 
A1IKD C21  C18 C 0 1 Y N N N N N -14.273 -41.256 -23.141 4.503  0.803  0.155  C21  A1IKD 18 
A1IKD C22  C19 C 0 1 Y N N N N N -13.168 -40.627 -22.454 5.443  1.638  -0.474 C22  A1IKD 19 
A1IKD C23  C20 C 0 1 Y N N N N N -13.348 -39.584 -21.563 5.016  2.719  -1.183 C23  A1IKD 20 
A1IKD C24  C21 C 0 1 Y N N N N N -14.643 -39.100 -21.300 3.658  3.013  -1.293 C24  A1IKD 21 
A1IKD C25  C22 C 0 1 Y N N N N N -15.724 -39.685 -21.939 2.721  2.225  -0.696 C25  A1IKD 22 
A1IKD C26  C23 C 0 1 Y N N N N N -15.570 -40.794 -22.888 3.124  1.100  0.037  C26  A1IKD 23 
A1IKD N02  N1  N 0 1 N N N N N N -21.091 -36.369 -24.281 -6.637 0.287  -0.505 N02  A1IKD 24 
A1IKD N06  N2  N 0 1 N N N N N N -21.858 -39.205 -22.375 -3.231 1.555  0.350  N06  A1IKD 25 
A1IKD N13  N3  N 0 1 Y N N N N N -18.678 -46.051 -22.777 1.198  -4.313 -0.860 N13  A1IKD 26 
A1IKD N27  N4  N 0 1 Y N N N N N -18.371 -39.517 -23.297 0.269  1.758  0.880  N27  A1IKD 27 
A1IKD N28  N5  N 0 1 Y N N N N N -19.500 -39.009 -23.029 -0.978 2.051  0.809  N28  A1IKD 28 
A1IKD H012 H1  H 0 0 N N N N N N -19.452 -35.292 -23.472 -7.472 -1.551 0.074  H012 A1IKD 29 
A1IKD H013 H2  H 0 0 N N N N N N -19.118 -37.016 -23.849 -5.793 -1.286 0.602  H013 A1IKD 30 
A1IKD H011 H3  H 0 0 N N N N N N -19.251 -35.816 -25.178 -7.126 -0.426 1.409  H011 A1IKD 31 
A1IKD H031 H4  H 0 0 N N N N N N -22.322 -37.727 -25.384 -7.823 1.713  -1.494 H031 A1IKD 32 
A1IKD H033 H5  H 0 0 N N N N N N -20.846 -37.176 -26.247 -8.665 0.209  -1.050 H033 A1IKD 33 
A1IKD H032 H6  H 0 0 N N N N N N -20.713 -38.376 -24.917 -8.267 1.409  0.203  H032 A1IKD 34 
A1IKD H041 H7  H 0 0 N N N N N N -20.710 -36.958 -22.252 -5.850 1.586  0.946  H041 A1IKD 35 
A1IKD H042 H8  H 0 0 N N N N N N -22.179 -35.948 -22.479 -5.622 2.112  -0.739 H042 A1IKD 36 
A1IKD H052 H9  H 0 0 N N N N N N -23.392 -37.826 -22.475 -4.243 -0.267 0.585  H052 A1IKD 37 
A1IKD H051 H10 H 0 0 N N N N N N -22.621 -38.252 -24.041 -4.015 0.259  -1.100 H051 A1IKD 38 
A1IKD H081 H11 H 0 0 N N N N N N -21.277 -41.858 -22.341 -2.252 -0.844 -0.255 H081 A1IKD 39 
A1IKD H111 H12 H 0 0 N N N N N N -20.345 -43.654 -24.516 1.735  -1.140 -1.688 H111 A1IKD 40 
A1IKD H121 H13 H 0 0 N N N N N N -19.993 -46.082 -24.413 2.484  -3.421 -2.226 H121 A1IKD 41 
A1IKD H141 H14 H 0 0 N N N N N N -17.410 -45.680 -21.152 -0.133 -5.066 0.544  H141 A1IKD 42 
A1IKD H151 H15 H 0 0 N N N N N N -17.672 -43.227 -21.173 -0.970 -2.842 1.183  H151 A1IKD 43 
A1IKD H181 H16 H 0 0 N N N N N N -17.303 -42.899 -24.964 1.904  -1.482 1.879  H181 A1IKD 44 
A1IKD H191 H17 H 0 0 N N N N N N -14.994 -43.715 -25.388 4.302  -1.977 2.060  H191 A1IKD 45 
A1IKD H201 H18 H 0 0 N N N N N N -13.074 -42.699 -24.266 5.958  -0.557 0.986  H201 A1IKD 46 
A1IKD H221 H19 H 0 0 N N N N N N -12.166 -40.984 -22.643 6.498  1.423  -0.396 H221 A1IKD 47 
A1IKD H231 H20 H 0 0 N N N N N N -12.495 -39.142 -21.070 5.740  3.359  -1.665 H231 A1IKD 48 
A1IKD H241 H21 H 0 0 N N N N N N -14.792 -38.283 -20.609 3.345  3.877  -1.860 H241 A1IKD 49 
A1IKD H251 H22 H 0 0 N N N N N N -16.716 -39.312 -21.731 1.672  2.465  -0.790 H251 A1IKD 50 
A1IKD H061 H24 H 0 0 N N N N N N -21.805 -38.989 -21.400 -3.493 2.456  0.596  H061 A1IKD 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 
A1IKD N02 C01  SING N N 1  
A1IKD C03 N02  SING N N 2  
A1IKD C04 N02  SING N N 3  
A1IKD C05 C04  SING N N 4  
A1IKD N06 C05  SING N N 5  
A1IKD C07 N06  SING N N 6  
A1IKD C08 C07  SING Y N 7  
A1IKD C09 C08  DOUB Y N 8  
A1IKD C11 C10  DOUB Y N 9  
A1IKD C12 C11  SING Y N 10 
A1IKD N13 C12  DOUB Y N 11 
A1IKD C14 N13  SING Y N 12 
A1IKD C15 C14  DOUB Y N 13 
A1IKD C10 C09  SING N N 14 
A1IKD C16 C09  SING Y N 15 
A1IKD C18 C17  DOUB Y N 16 
A1IKD C19 C18  SING Y N 17 
A1IKD C20 C19  DOUB Y N 18 
A1IKD C21 C20  SING Y N 19 
A1IKD C22 C21  SING Y N 20 
A1IKD C23 C22  DOUB Y N 21 
A1IKD C24 C23  SING Y N 22 
A1IKD C25 C24  DOUB Y N 23 
A1IKD C26 C25  SING Y N 24 
A1IKD C17 C16  SING N N 25 
A1IKD N27 C16  DOUB Y N 26 
A1IKD N28 N27  SING Y N 27 
A1IKD C07 N28  DOUB Y N 28 
A1IKD C10 C15  SING Y N 29 
A1IKD C17 C26  SING Y N 30 
A1IKD C21 C26  DOUB Y N 31 
A1IKD C01 H012 SING N N 32 
A1IKD C01 H013 SING N N 33 
A1IKD C01 H011 SING N N 34 
A1IKD C03 H031 SING N N 35 
A1IKD C03 H033 SING N N 36 
A1IKD C03 H032 SING N N 37 
A1IKD C04 H041 SING N N 38 
A1IKD C04 H042 SING N N 39 
A1IKD C05 H052 SING N N 40 
A1IKD C05 H051 SING N N 41 
A1IKD C08 H081 SING N N 42 
A1IKD C11 H111 SING N N 43 
A1IKD C12 H121 SING N N 44 
A1IKD C14 H141 SING N N 45 
A1IKD C15 H151 SING N N 46 
A1IKD C18 H181 SING N N 47 
A1IKD C19 H191 SING N N 48 
A1IKD C20 H201 SING N N 49 
A1IKD C22 H221 SING N N 50 
A1IKD C23 H231 SING N N 51 
A1IKD C24 H241 SING N N 52 
A1IKD C25 H251 SING N N 53 
A1IKD 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 
A1IKD InChI            InChI                1.06  "InChI=1S/C23H23N5/c1-28(2)15-14-25-22-16-21(18-10-12-24-13-11-18)23(27-26-22)20-9-5-7-17-6-3-4-8-19(17)20/h3-13,16H,14-15H2,1-2H3,(H,25,26)" 
A1IKD InChIKey         InChI                1.06  UMAGLYLWSTVWQA-UHFFFAOYSA-N                                                                                                                   
A1IKD SMILES_CANONICAL CACTVS               3.385 "CN(C)CCNc1cc(c2ccncc2)c(nn1)c3cccc4ccccc34"                                                                                                  
A1IKD SMILES           CACTVS               3.385 "CN(C)CCNc1cc(c2ccncc2)c(nn1)c3cccc4ccccc34"                                                                                                  
A1IKD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCNc1cc(c(nn1)c2cccc3c2cccc3)c4ccncc4"                                                                                                  
A1IKD SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)CCNc1cc(c(nn1)c2cccc3c2cccc3)c4ccncc4"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IKD 
_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-1-yl-5-pyridin-4-yl-pyridazin-3-yl)ethane-1,2-diamine" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IKD 
_pdbx_chem_comp_synonyms.name         "N1,N1-dimethyl-N2-(6-(naphthalen-1-yl)-5-(pyridin-4-yl)pyridazin-3-yl)ethane-1,2-diamine" 
_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 
A1IKD "Create component" 2024-08-06 PDBE 
A1IKD "Initial release"  2025-08-13 RCSB 
# 
