data_A1CG9
# 
_chem_comp.id                                    A1CG9 
_chem_comp.name                                  "(4R)-8-bromo-2-(furan-2-yl)-N-(2-methylphenyl)imidazo[1,2-a]pyridin-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 Br N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-19 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        368.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CG9 
_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        9P4X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CG9 C10  C1  C  0 1 Y N N N N N 154.309 116.060 131.067 0.111  1.228  0.232  C10  A1CG9 1  
A1CG9 C13  C2  C  0 1 Y N N N N N 151.519 116.780 133.398 1.558  4.471  -0.664 C13  A1CG9 2  
A1CG9 C17  C3  C  0 1 Y N N N N N 155.511 115.601 129.257 -1.524 -0.209 0.261  C17  A1CG9 3  
A1CG9 C20  C4  C  0 1 Y N N N N N 157.407 115.077 127.777 -2.789 -2.226 0.501  C20  A1CG9 4  
A1CG9 C21  C5  C  0 1 Y N N N N N 158.265 115.102 128.925 -1.611 -2.885 0.892  C21  A1CG9 5  
A1CG9 C22  C6  C  0 1 Y N N N N N 157.754 115.364 130.167 -0.444 -2.213 0.961  C22  A1CG9 6  
A1CG9 C01  C7  C  0 1 N N N N N N 157.017 116.073 135.665 4.615  -0.930 1.760  C01  A1CG9 7  
A1CG9 C02  C8  C  0 1 Y N N N N N 157.424 117.126 134.671 4.086  -1.280 0.393  C02  A1CG9 8  
A1CG9 C03  C9  C  0 1 Y N N N N N 158.242 118.197 135.076 4.887  -1.956 -0.506 C03  A1CG9 9  
A1CG9 C04  C10 C  0 1 Y N N N N N 158.650 119.202 134.193 4.402  -2.277 -1.761 C04  A1CG9 10 
A1CG9 C05  C11 C  0 1 Y N N N N N 158.231 119.138 132.865 3.115  -1.922 -2.120 C05  A1CG9 11 
A1CG9 C06  C12 C  0 1 Y N N N N N 157.416 118.089 132.438 2.308  -1.245 -1.227 C06  A1CG9 12 
A1CG9 C07  C13 C  0 1 Y N N N N N 156.997 117.070 133.315 2.790  -0.926 0.038  C07  A1CG9 13 
A1CG9 C09  C14 C  0 1 Y N N N N N 155.621 115.910 131.543 0.644  0.016  0.628  C09  A1CG9 14 
A1CG9 C11  C15 C  0 1 Y N N N N N 153.092 116.366 131.832 0.857  2.492  0.067  C11  A1CG9 15 
A1CG9 C12  C16 C  0 1 Y N N N N N 152.897 116.455 133.187 0.613  3.446  -0.873 C12  A1CG9 16 
A1CG9 C14  C17 C  0 1 Y N N N N N 150.968 116.866 132.154 2.326  4.095  0.375  C14  A1CG9 17 
A1CG9 C18  C18 C  0 1 Y N N N N N 156.083 115.321 127.965 -2.751 -0.902 0.190  C18  A1CG9 18 
A1CG9 N08  N1  N  0 1 N N N N N N 156.167 116.010 132.837 1.978  -0.243 0.944  N08  A1CG9 19 
A1CG9 N16  N2  N  0 1 Y N N N N N 154.237 115.869 129.678 -1.207 1.053  0.019  N16  A1CG9 20 
A1CG9 N23  N3  N  0 1 Y N N N N N 156.398 115.615 130.365 -0.388 -0.881 0.650  N23  A1CG9 21 
A1CG9 O15  O1  O  0 1 Y N N N N N 151.905 116.617 131.178 1.899  2.899  0.817  O15  A1CG9 22 
A1CG9 BR19 BR1 BR 0 0 N N N N N N 154.888 115.298 126.442 -4.328 -0.000 -0.338 BR19 A1CG9 23 
A1CG9 H1   H1  H  0 1 N N N N N N 151.020 116.926 134.345 1.650  5.384  -1.234 H1   A1CG9 24 
A1CG9 H2   H2  H  0 1 N N N N N N 157.800 114.871 126.793 -3.722 -2.768 0.450  H2   A1CG9 25 
A1CG9 H3   H3  H  0 1 N N N N N N 159.322 114.913 128.809 -1.640 -3.936 1.140  H3   A1CG9 26 
A1CG9 H4   H4  H  0 1 N N N N N N 158.420 115.377 131.017 0.454  -2.730 1.265  H4   A1CG9 27 
A1CG9 H5   H5  H  0 1 N N N N N N 157.760 115.262 135.666 5.091  0.050  1.726  H5   A1CG9 28 
A1CG9 H6   H6  H  0 1 N N N N N N 156.960 116.519 136.669 3.792  -0.909 2.474  H6   A1CG9 29 
A1CG9 H7   H7  H  0 1 N N N N N N 156.033 115.668 135.387 5.345  -1.678 2.069  H7   A1CG9 30 
A1CG9 H8   H8  H  0 1 N N N N N N 158.566 118.245 136.105 5.893  -2.235 -0.229 H8   A1CG9 31 
A1CG9 H9   H9  H  0 1 N N N N N N 159.278 120.012 134.534 5.031  -2.805 -2.462 H9   A1CG9 32 
A1CG9 H10  H10 H  0 1 N N N N N N 158.538 119.902 132.166 2.740  -2.174 -3.101 H10  A1CG9 33 
A1CG9 H11  H11 H  0 1 N N N N N N 157.098 118.058 131.406 1.303  -0.968 -1.508 H11  A1CG9 34 
A1CG9 H12  H12 H  0 1 N N N N N N 153.644 116.307 133.952 -0.156 3.422  -1.631 H12  A1CG9 35 
A1CG9 H13  H13 H  0 1 N N N N N N 149.931 117.099 131.960 3.149  4.660  0.787  H13  A1CG9 36 
A1CG9 H14  H14 H  0 1 N N N N N N 155.955 115.273 133.479 2.341  0.052  1.794  H14  A1CG9 37 
# 
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 
A1CG9 BR19 C18 SING N N 1  
A1CG9 C20  C18 DOUB Y N 2  
A1CG9 C20  C21 SING Y N 3  
A1CG9 C18  C17 SING Y N 4  
A1CG9 C21  C22 DOUB Y N 5  
A1CG9 C17  N16 DOUB Y N 6  
A1CG9 C17  N23 SING Y N 7  
A1CG9 N16  C10 SING Y N 8  
A1CG9 C22  N23 SING Y N 9  
A1CG9 N23  C09 SING Y N 10 
A1CG9 C10  C09 DOUB Y N 11 
A1CG9 C10  C11 SING N N 12 
A1CG9 O15  C11 SING Y N 13 
A1CG9 O15  C14 SING Y N 14 
A1CG9 C09  N08 SING N N 15 
A1CG9 C11  C12 DOUB Y N 16 
A1CG9 C14  C13 DOUB Y N 17 
A1CG9 C06  C05 DOUB Y N 18 
A1CG9 C06  C07 SING Y N 19 
A1CG9 N08  C07 SING N N 20 
A1CG9 C05  C04 SING Y N 21 
A1CG9 C12  C13 SING Y N 22 
A1CG9 C07  C02 DOUB Y N 23 
A1CG9 C04  C03 DOUB Y N 24 
A1CG9 C02  C03 SING Y N 25 
A1CG9 C02  C01 SING N N 26 
A1CG9 C13  H1  SING N N 27 
A1CG9 C20  H2  SING N N 28 
A1CG9 C21  H3  SING N N 29 
A1CG9 C22  H4  SING N N 30 
A1CG9 C01  H5  SING N N 31 
A1CG9 C01  H6  SING N N 32 
A1CG9 C01  H7  SING N N 33 
A1CG9 C03  H8  SING N N 34 
A1CG9 C04  H9  SING N N 35 
A1CG9 C05  H10 SING N N 36 
A1CG9 C06  H11 SING N N 37 
A1CG9 C12  H12 SING N N 38 
A1CG9 C14  H13 SING N N 39 
A1CG9 N08  H14 SING N N 40 
# 
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 
A1CG9 SMILES           ACDLabs              14.52   "Cc1ccccc1Nc1n2cccc(Br)c2nc1c1ccco1"                                                                          
A1CG9 InChI            InChI                1.06    "InChI=1S/C18H14BrN3O/c1-12-6-2-3-8-14(12)20-18-16(15-9-5-11-23-15)21-17-13(19)7-4-10-22(17)18/h2-11,20H,1H3" 
A1CG9 InChIKey         InChI                1.06    SHDJKACIDYOZNA-UHFFFAOYSA-N                                                                                   
A1CG9 SMILES_CANONICAL CACTVS               3.385   "Cc1ccccc1Nc2n3cccc(Br)c3nc2c4occc4"                                                                          
A1CG9 SMILES           CACTVS               3.385   "Cc1ccccc1Nc2n3cccc(Br)c3nc2c4occc4"                                                                          
A1CG9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccccc1Nc2c(nc3n2cccc3Br)c4ccco4"                                                                          
A1CG9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccccc1Nc2c(nc3n2cccc3Br)c4ccco4"                                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CG9 "SYSTEMATIC NAME" ACDLabs              14.52   "(4R)-8-bromo-2-(furan-2-yl)-N-(2-methylphenyl)imidazo[1,2-a]pyridin-3-amine"  
A1CG9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "8-bromanyl-2-(furan-2-yl)-~{N}-(2-methylphenyl)imidazo[1,2-a]pyridin-3-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 
A1CG9 "Create component" 2025-06-19 RCSB 
A1CG9 "Initial release"  2025-07-30 RCSB 
# 
