data_A1H6K
# 
_chem_comp.id                                    A1H6K 
_chem_comp.name                                  "2-[6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 Cl N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-20 
_chem_comp.pdbx_modified_date                    2024-09-20 
_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                        287.701 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H6K 
_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        9EOY 
_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 
A1H6K C4  C1  C  0 1 Y N N N N N -22.886 -40.463 -30.140 2.251  -0.206 0.052  C4  A1H6K 1  
A1H6K C5  C2  C  0 1 Y N N N N N -22.178 -39.971 -31.247 2.738  1.100  0.056  C5  A1H6K 2  
A1H6K C6  C3  C  0 1 Y N N N N N -22.775 -39.907 -32.505 4.095  1.327  -0.044 C6  A1H6K 3  
A1H6K C7  C4  C  0 1 Y N N N N N -22.249 -40.533 -28.788 0.793  -0.457 0.158  C7  A1H6K 4  
A1H6K C8  C5  C  0 1 Y N N N N N -20.865 -40.692 -28.622 0.310  -1.782 0.153  C8  A1H6K 5  
A1H6K C9  C6  C  0 1 Y N N N N N -20.299 -40.755 -27.342 -1.024 -2.022 0.250  C9  A1H6K 6  
A1H6K C10 C7  C  0 1 Y N N N N N -21.157 -40.654 -26.234 -1.913 -0.934 0.357  C10 A1H6K 7  
A1H6K N1  N1  N  0 1 Y N N N N N -23.105 -40.432 -27.732 -0.036 0.559  0.262  N1  A1H6K 8  
A1H6K N2  N2  N  0 1 Y N N N N N -22.521 -40.497 -26.520 -1.414 0.344  0.359  N2  A1H6K 9  
A1H6K C3  C8  C  0 1 Y N N N N N -24.210 -40.892 -30.331 3.138  -1.276 -0.059 C3  A1H6K 10 
A1H6K N3  N3  N  0 1 Y N N N N N -20.929 -40.677 -24.891 -3.232 -0.860 0.464  N3  A1H6K 11 
A1H6K C1  C9  C  0 1 Y N N N N N -24.087 -40.337 -32.669 4.973  0.262  -0.148 C1  A1H6K 12 
A1H6K C2  C10 C  0 1 Y N N N N N -24.808 -40.830 -31.587 4.493  -1.037 -0.159 C2  A1H6K 13 
A1H6K O1  O1  O  0 1 N N N N N N -20.384 -39.580 -21.721 -7.145 0.696  -0.543 O1  A1H6K 14 
A1H6K O2  O2  O  0 1 N N N N N N -20.514 -41.764 -21.847 -5.348 -0.362 -1.274 O2  A1H6K 15 
A1H6K C11 C11 C  0 1 Y N N N N N -22.128 -40.536 -24.343 -3.593 0.422  0.535  C11 A1H6K 16 
A1H6K C12 C12 C  0 1 Y N N N N N -23.134 -40.424 -25.304 -2.478 1.188  0.474  C12 A1H6K 17 
A1H6K C13 C13 C  0 1 N N N N N N -22.289 -40.516 -22.836 -5.005 0.933  0.664  C13 A1H6K 18 
A1H6K C14 C14 C  0 1 N N N N N N -20.967 -40.624 -22.081 -5.845 0.375  -0.456 C14 A1H6K 19 
A1H6K CL1 CL1 CL 0 0 N N N N N N -24.827 -40.259 -34.226 6.679  0.555  -0.275 CL1 A1H6K 20 
A1H6K H1  H1  H  0 1 N N N N N N -21.158 -39.638 -31.123 2.054  1.932  0.137  H1  A1H6K 21 
A1H6K H2  H2  H  0 1 N N N N N N -22.220 -39.525 -33.349 4.474  2.339  -0.041 H2  A1H6K 22 
A1H6K H3  H3  H  0 1 N N N N N N -20.228 -40.767 -29.491 1.002  -2.607 0.070  H3  A1H6K 23 
A1H6K H4  H4  H  0 1 N N N N N N -19.234 -40.878 -27.211 -1.398 -3.035 0.246  H4  A1H6K 24 
A1H6K H5  H5  H  0 1 N N N N N N -24.772 -41.275 -29.492 2.765  -2.289 -0.067 H5  A1H6K 25 
A1H6K H6  H6  H  0 1 N N N N N N -25.827 -41.163 -31.720 5.181  -1.865 -0.240 H6  A1H6K 26 
A1H6K H7  H7  H  0 1 N N N N N N -19.582 -39.806 -21.265 -7.644 0.313  -1.278 H7  A1H6K 27 
A1H6K H8  H8  H  0 1 N N N N N N -24.191 -40.303 -25.120 -2.439 2.267  0.515  H8  A1H6K 28 
A1H6K H9  H9  H  0 1 N N N N N N -22.777 -39.572 -22.550 -5.419 0.617  1.622  H9  A1H6K 29 
A1H6K H10 H10 H  0 1 N N N N N N -22.928 -41.362 -22.543 -5.004 2.021  0.610  H10 A1H6K 30 
# 
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 
A1H6K CL1 C1  SING N N 1  
A1H6K C1  C6  DOUB Y N 2  
A1H6K C1  C2  SING Y N 3  
A1H6K C6  C5  SING Y N 4  
A1H6K C2  C3  DOUB Y N 5  
A1H6K C5  C4  DOUB Y N 6  
A1H6K C3  C4  SING Y N 7  
A1H6K C4  C7  SING N N 8  
A1H6K C7  C8  SING Y N 9  
A1H6K C7  N1  DOUB Y N 10 
A1H6K C8  C9  DOUB Y N 11 
A1H6K N1  N2  SING Y N 12 
A1H6K C9  C10 SING Y N 13 
A1H6K N2  C10 SING Y N 14 
A1H6K N2  C12 SING Y N 15 
A1H6K C10 N3  DOUB Y N 16 
A1H6K C12 C11 DOUB Y N 17 
A1H6K N3  C11 SING Y N 18 
A1H6K C11 C13 SING N N 19 
A1H6K C13 C14 SING N N 20 
A1H6K C14 O2  DOUB N N 21 
A1H6K C14 O1  SING N N 22 
A1H6K C5  H1  SING N N 23 
A1H6K C6  H2  SING N N 24 
A1H6K C8  H3  SING N N 25 
A1H6K C9  H4  SING N N 26 
A1H6K C3  H5  SING N N 27 
A1H6K C2  H6  SING N N 28 
A1H6K O1  H7  SING N N 29 
A1H6K C12 H8  SING N N 30 
A1H6K C13 H9  SING N N 31 
A1H6K C13 H10 SING N N 32 
# 
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 
A1H6K InChI            InChI                1.06  "InChI=1S/C14H10ClN3O2/c15-10-3-1-9(2-4-10)12-5-6-13-16-11(7-14(19)20)8-18(13)17-12/h1-6,8H,7H2,(H,19,20)" 
A1H6K InChIKey         InChI                1.06  CYEABSUHPBMHRO-UHFFFAOYSA-N                                                                                
A1H6K SMILES_CANONICAL CACTVS               3.385 "OC(=O)Cc1cn2nc(ccc2n1)c3ccc(Cl)cc3"                                                                       
A1H6K SMILES           CACTVS               3.385 "OC(=O)Cc1cn2nc(ccc2n1)c3ccc(Cl)cc3"                                                                       
A1H6K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2ccc3nc(cn3n2)CC(=O)O)Cl"                                                                       
A1H6K SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2ccc3nc(cn3n2)CC(=O)O)Cl"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1H6K 
_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        "2-[6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H6K "Create component" 2024-03-20 PDBE 
A1H6K "Initial release"  2024-09-25 RCSB 
# 
