data_A1BIQ
# 
_chem_comp.id                                    A1BIQ 
_chem_comp.name                                  "2-(4-fluorophenyl)-3-(pyridin-4-yl)imidazo[1,2-a]pyridine-7-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H11 F N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-01 
_chem_comp.pdbx_modified_date                    2025-01-03 
_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                        314.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BIQ 
_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        9EDV 
_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 
A1BIQ C10  C1  C 0 1 Y N N N N N 25.024 -17.718 -13.142 0.307  1.694  0.085  C10  A1BIQ 1  
A1BIQ C15  C2  C 0 1 Y N N N N N 24.937 -17.495 -11.773 1.410  1.871  0.934  C15  A1BIQ 2  
A1BIQ C17  C3  C 0 1 Y N N N N N 24.198 -20.192 -14.906 -2.808 1.095  0.088  C17  A1BIQ 3  
A1BIQ C20  C4  C 0 1 N N N N N N 21.878 -22.124 -17.228 -5.712 -1.197 -0.017 C20  A1BIQ 4  
A1BIQ C22  C5  C 0 1 Y N N N N N 21.745 -19.866 -16.120 -3.305 -1.625 -0.059 C22  A1BIQ 5  
A1BIQ C02  C6  C 0 1 Y N N N N N 22.179 -13.175 -12.357 4.336  -1.711 -0.131 C02  A1BIQ 6  
A1BIQ C03  C7  C 0 1 Y N N N N N 23.407 -13.523 -12.892 3.469  -2.569 0.528  C03  A1BIQ 7  
A1BIQ C04  C8  C 0 1 Y N N N N N 23.582 -14.775 -13.454 2.117  -2.297 0.558  C04  A1BIQ 8  
A1BIQ C05  C9  C 0 1 Y N N N N N 21.129 -14.077 -12.382 3.850  -0.575 -0.757 C05  A1BIQ 9  
A1BIQ C06  C10 C 0 1 Y N N N N N 21.306 -15.327 -12.948 2.500  -0.294 -0.733 C06  A1BIQ 10 
A1BIQ C07  C11 C 0 1 Y N N N N N 22.535 -15.680 -13.479 1.623  -1.157 -0.076 C07  A1BIQ 11 
A1BIQ C08  C12 C 0 1 Y N N N N N 22.706 -17.062 -14.108 0.171  -0.860 -0.046 C08  A1BIQ 12 
A1BIQ C09  C13 C 0 1 Y N N N N N 23.758 -17.932 -13.971 -0.404 0.404  0.026  C09  A1BIQ 13 
A1BIQ C11  C14 C 0 1 Y N N N N N 26.276 -17.741 -13.746 -0.103 2.780  -0.701 C11  A1BIQ 14 
A1BIQ C12  C15 C 0 1 Y N N N N N 27.395 -17.543 -12.953 0.591  3.967  -0.613 C12  A1BIQ 15 
A1BIQ C14  C16 C 0 1 Y N N N N N 26.110 -17.306 -11.061 2.044  3.094  0.957  C14  A1BIQ 16 
A1BIQ C18  C17 C 0 1 Y N N N N N 23.687 -21.198 -15.722 -4.083 0.661  0.074  C18  A1BIQ 17 
A1BIQ C19  C18 C 0 1 Y N N N N N 22.453 -21.030 -16.330 -4.359 -0.727 -0.001 C19  A1BIQ 18 
A1BIQ C23  C19 C 0 1 Y N N N N N 22.288 -18.858 -15.285 -1.987 -1.136 -0.036 C23  A1BIQ 19 
A1BIQ F01  F1  F 0 1 N N N N N N 22.007 -11.942 -11.801 5.659  -1.982 -0.157 F01  A1BIQ 20 
A1BIQ N13  N1  N 0 1 Y N N N N N 27.288 -17.333 -11.655 1.628  4.089  0.196  N13  A1BIQ 21 
A1BIQ N16  N2  N 0 1 Y N N N N N 23.476 -19.037 -14.710 -1.765 0.215  0.031  N16  A1BIQ 22 
A1BIQ N21  N3  N 0 1 N N N N N N 21.451 -22.934 -17.894 -6.785 -1.569 -0.030 N21  A1BIQ 23 
A1BIQ N24  N4  N 0 1 Y N N N N N 21.814 -17.623 -14.905 -0.815 -1.760 -0.079 N24  A1BIQ 24 
A1BIQ H151 H1  H 0 0 N N N N N N 23.978 -17.470 -11.276 1.756  1.061  1.560  H151 A1BIQ 25 
A1BIQ H171 H2  H 0 0 N N N N N N 25.158 -20.318 -14.428 -2.608 2.155  0.141  H171 A1BIQ 26 
A1BIQ H221 H3  H 0 0 N N N N N N 20.783 -19.723 -16.589 -3.493 -2.687 -0.116 H221 A1BIQ 27 
A1BIQ H031 H4  H 0 0 N N N N N N 24.226 -12.819 -12.871 3.852  -3.451 1.018  H031 A1BIQ 28 
A1BIQ H041 H5  H 0 0 N N N N N N 24.539 -15.047 -13.875 1.442  -2.966 1.071  H041 A1BIQ 29 
A1BIQ H051 H6  H 0 0 N N N N N N 20.173 -13.805 -11.960 4.530  0.093  -1.266 H051 A1BIQ 30 
A1BIQ H061 H7  H 0 0 N N N N N N 20.485 -16.028 -12.976 2.122  0.592  -1.221 H061 A1BIQ 31 
A1BIQ H111 H8  H 0 0 N N N N N N 26.374 -17.909 -14.808 -0.949 2.688  -1.365 H111 A1BIQ 32 
A1BIQ H121 H9  H 0 0 N N N N N N 28.375 -17.561 -13.407 0.283  4.810  -1.214 H121 A1BIQ 33 
A1BIQ H141 H10 H 0 0 N N N N N N 26.059 -17.133 -9.996  2.894  3.240  1.607  H141 A1BIQ 34 
A1BIQ H181 H11 H 0 0 N N N N N N 24.250 -22.106 -15.880 -4.895 1.371  0.120  H181 A1BIQ 35 
# 
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 
A1BIQ C02 F01  SING N N 1  
A1BIQ C04 C03  DOUB Y N 2  
A1BIQ C03 C02  SING Y N 3  
A1BIQ C05 C02  DOUB Y N 4  
A1BIQ C06 C05  SING Y N 5  
A1BIQ C07 C06  DOUB Y N 6  
A1BIQ C08 C07  SING N N 7  
A1BIQ C09 C08  DOUB Y N 8  
A1BIQ C11 C10  DOUB Y N 9  
A1BIQ C12 C11  SING Y N 10 
A1BIQ N13 C12  DOUB Y N 11 
A1BIQ C14 N13  SING Y N 12 
A1BIQ C15 C14  DOUB Y N 13 
A1BIQ C10 C09  SING N N 14 
A1BIQ N16 C09  SING Y N 15 
A1BIQ C17 N16  SING Y N 16 
A1BIQ C18 C17  DOUB Y N 17 
A1BIQ C19 C18  SING Y N 18 
A1BIQ N21 C20  TRIP N N 19 
A1BIQ C20 C19  SING N N 20 
A1BIQ C22 C19  DOUB Y N 21 
A1BIQ C23 C22  SING Y N 22 
A1BIQ N24 C23  DOUB Y N 23 
A1BIQ C04 C07  SING Y N 24 
A1BIQ C08 N24  SING Y N 25 
A1BIQ C10 C15  SING Y N 26 
A1BIQ N16 C23  SING Y N 27 
A1BIQ C15 H151 SING N N 28 
A1BIQ C17 H171 SING N N 29 
A1BIQ C22 H221 SING N N 30 
A1BIQ C03 H031 SING N N 31 
A1BIQ C04 H041 SING N N 32 
A1BIQ C05 H051 SING N N 33 
A1BIQ C06 H061 SING N N 34 
A1BIQ C11 H111 SING N N 35 
A1BIQ C12 H121 SING N N 36 
A1BIQ C14 H141 SING N N 37 
A1BIQ C18 H181 SING N N 38 
# 
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 
A1BIQ SMILES           ACDLabs              14.52   "Fc1ccc(cc1)c1nc2cc(ccn2c1c1ccncc1)C#N"                                                                 
A1BIQ InChI            InChI                1.06    "InChI=1S/C19H11FN4/c20-16-3-1-14(2-4-16)18-19(15-5-8-22-9-6-15)24-10-7-13(12-21)11-17(24)23-18/h1-11H" 
A1BIQ InChIKey         InChI                1.06    LLQLNAJIXQGXFP-UHFFFAOYSA-N                                                                             
A1BIQ SMILES_CANONICAL CACTVS               3.385   "Fc1ccc(cc1)c2nc3cc(ccn3c2c4ccncc4)C#N"                                                                 
A1BIQ SMILES           CACTVS               3.385   "Fc1ccc(cc1)c2nc3cc(ccn3c2c4ccncc4)C#N"                                                                 
A1BIQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2c(n3ccc(cc3n2)C#N)c4ccncc4)F"                                                               
A1BIQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2c(n3ccc(cc3n2)C#N)c4ccncc4)F"                                                               
# 
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 
A1BIQ "SYSTEMATIC NAME" ACDLabs              14.52   "(4R)-2-(4-fluorophenyl)-3-(pyridin-4-yl)imidazo[1,2-a]pyridine-7-carbonitrile" 
A1BIQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(4-fluorophenyl)-3-pyridin-4-yl-imidazo[1,2-a]pyridine-7-carbonitrile"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BIQ "Create component" 2024-12-01 RCSB 
A1BIQ "Initial release"  2025-01-08 RCSB 
# 
