data_A1IGX
# 
_chem_comp.id                                    A1IGX 
_chem_comp.name                                  "3-methyl-~{N}-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-02 
_chem_comp.pdbx_modified_date                    2024-08-02 
_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                        253.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IGX 
_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        9FWX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1IGX N1  N1  N 0 1 Y N N N N N -12.709 -5.422 0.095  2.821  -0.467 0.002  N1  A1IGX 1  
A1IGX N3  N2  N 0 1 Y N N N N N -11.531 -6.086 0.449  1.503  -0.004 0.002  N3  A1IGX 2  
A1IGX C4  C1  C 0 1 Y N N N N N -12.933 -4.426 -0.757 3.381  -1.695 -0.001 C4  A1IGX 3  
A1IGX C5  C2  C 0 1 Y N N N N N -13.957 -6.728 1.699  3.590  1.808  -0.002 C5  A1IGX 4  
A1IGX C7  C3  C 0 1 Y N N N N N -11.580 -6.985 1.412  1.249  1.284  -0.001 C7  A1IGX 5  
A1IGX C10 C4  C 0 1 Y N N N N N -12.790 -7.330 2.062  2.297  2.226  -0.003 C10 A1IGX 6  
A1IGX C13 C5  C 0 1 N N N N N N -8.061  -7.580 2.341  -2.505 1.492  -0.002 C13 A1IGX 7  
A1IGX C15 C6  C 0 1 Y N N N N N -8.055  -5.316 3.378  -4.150 0.036  1.197  C15 A1IGX 8  
A1IGX C17 C7  C 0 1 Y N N N N N -8.249  -4.472 4.453  -5.184 -0.882 1.199  C17 A1IGX 9  
A1IGX C18 C8  C 0 1 Y N N N N N -8.954  -6.326 5.803  -5.183 -0.886 -1.196 C18 A1IGX 10 
A1IGX N8  N3  N 0 1 Y N N N N N -14.202 -4.103 -0.650 4.682  -1.539 0.002  N8  A1IGX 11 
A1IGX C2  C9  C 0 1 Y N N N N N -13.912 -5.716 0.713  3.864  0.427  0.001  C2  A1IGX 12 
A1IGX C16 C10 C 0 1 Y N N N N N -8.752  -7.181 4.726  -4.149 0.031  -1.197 C16 A1IGX 13 
A1IGX C9  C11 C 0 1 N N N N N N -11.843 -3.791 -1.602 2.644  -3.009 -0.006 C9  A1IGX 14 
A1IGX C12 C12 C 0 1 N N N N N N -9.105  -7.280 1.266  -1.166 0.751  -0.001 C12 A1IGX 15 
A1IGX C19 C13 C 0 1 Y N N N N N -8.700  -4.966 5.663  -5.701 -1.343 0.002  C19 A1IGX 16 
A1IGX C14 C14 C 0 1 Y N N N N N -8.302  -6.670 3.517  -3.632 0.492  -0.001 C14 A1IGX 17 
A1IGX N6  N4  N 0 1 Y N N N N N -14.807 -4.867 0.231  4.979  -0.286 0.007  N6  A1IGX 18 
A1IGX N11 N5  N 0 1 N N N N N N -10.426 -7.659 1.791  -0.070 1.723  -0.002 N11 A1IGX 19 
A1IGX H1  H1  H 0 1 N N N N N N -14.893 -7.017 2.153  4.397  2.525  -0.004 H1  A1IGX 20 
A1IGX H2  H2  H 0 1 N N N N N N -12.788 -8.072 2.847  2.072  3.282  -0.005 H2  A1IGX 21 
A1IGX H3  H3  H 0 1 N N N N N N -8.150  -8.629 2.660  -2.574 2.119  0.887  H3  A1IGX 22 
A1IGX H4  H4  H 0 1 N N N N N N -7.053  -7.404 1.937  -2.574 2.116  -0.893 H4  A1IGX 23 
A1IGX H5  H5  H 0 1 N N N N N N -7.712  -4.921 2.433  -3.749 0.399  2.132  H5  A1IGX 24 
A1IGX H6  H6  H 0 1 N N N N N N -8.047  -3.416 4.348  -5.588 -1.239 2.135  H6  A1IGX 25 
A1IGX H7  H7  H 0 1 N N N N N N -9.307  -6.717 6.746  -5.587 -1.246 -2.130 H7  A1IGX 26 
A1IGX H8  H8  H 0 1 N N N N N N -8.944  -8.239 4.830  -3.745 0.388  -2.133 H8  A1IGX 27 
A1IGX H9  H9  H 0 1 N N N N N N -12.264 -2.950 -2.172 2.464  -3.329 1.021  H9  A1IGX 28 
A1IGX H10 H10 H 0 1 N N N N N N -11.039 -3.424 -0.947 1.690  -2.888 -0.521 H10 A1IGX 29 
A1IGX H11 H11 H 0 1 N N N N N N -11.436 -4.539 -2.298 3.242  -3.760 -0.521 H11 A1IGX 30 
A1IGX H12 H12 H 0 1 N N N N N N -8.884  -7.862 0.359  -1.097 0.127  0.891  H12 A1IGX 31 
A1IGX H13 H13 H 0 1 N N N N N N -9.094  -6.207 1.025  -1.097 0.124  -0.889 H13 A1IGX 32 
A1IGX H14 H14 H 0 1 N N N N N N -8.855  -4.298 6.497  -6.508 -2.060 0.003  H14 A1IGX 33 
A1IGX H15 H15 H 0 1 N N N N N N -10.564 -8.617 1.541  -0.265 2.674  -0.004 H15 A1IGX 34 
# 
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 
A1IGX C9  C4  SING N N 1  
A1IGX C4  N8  DOUB Y N 2  
A1IGX C4  N1  SING Y N 3  
A1IGX N8  N6  SING Y N 4  
A1IGX N1  N3  SING Y N 5  
A1IGX N1  C2  SING Y N 6  
A1IGX N6  C2  DOUB Y N 7  
A1IGX N3  C7  DOUB Y N 8  
A1IGX C2  C5  SING Y N 9  
A1IGX C12 N11 SING N N 10 
A1IGX C12 C13 SING N N 11 
A1IGX C7  N11 SING N N 12 
A1IGX C7  C10 SING Y N 13 
A1IGX C5  C10 DOUB Y N 14 
A1IGX C13 C14 SING N N 15 
A1IGX C15 C14 DOUB Y N 16 
A1IGX C15 C17 SING Y N 17 
A1IGX C14 C16 SING Y N 18 
A1IGX C17 C19 DOUB Y N 19 
A1IGX C16 C18 DOUB Y N 20 
A1IGX C19 C18 SING Y N 21 
A1IGX C5  H1  SING N N 22 
A1IGX C10 H2  SING N N 23 
A1IGX C13 H3  SING N N 24 
A1IGX C13 H4  SING N N 25 
A1IGX C15 H5  SING N N 26 
A1IGX C17 H6  SING N N 27 
A1IGX C18 H7  SING N N 28 
A1IGX C16 H8  SING N N 29 
A1IGX C9  H9  SING N N 30 
A1IGX C9  H10 SING N N 31 
A1IGX C9  H11 SING N N 32 
A1IGX C12 H12 SING N N 33 
A1IGX C12 H13 SING N N 34 
A1IGX C19 H14 SING N N 35 
A1IGX N11 H15 SING N N 36 
# 
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 
A1IGX InChI            InChI                1.06  "InChI=1S/C14H15N5/c1-11-16-17-14-8-7-13(18-19(11)14)15-10-9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,15,18)" 
A1IGX InChIKey         InChI                1.06  PVZFGNSODNZOQM-UHFFFAOYSA-N                                                                              
A1IGX SMILES_CANONICAL CACTVS               3.385 "Cc1nnc2ccc(NCCc3ccccc3)nn12"                                                                            
A1IGX SMILES           CACTVS               3.385 "Cc1nnc2ccc(NCCc3ccccc3)nn12"                                                                            
A1IGX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1nc(cc2)NCCc3ccccc3"                                                                            
A1IGX SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1nc(cc2)NCCc3ccccc3"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IGX 
_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-methyl-~{N}-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-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 
A1IGX "Create component" 2024-07-02 PDBE 
A1IGX "Initial release"  2024-08-07 RCSB 
# 
