data_A1BQ9
# 
_chem_comp.id                                    A1BQ9 
_chem_comp.name                                  "N-[2,2-difluoro-2-(pyridin-2-yl)ethyl]-1-methyl-1H-indazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 F2 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        316.305 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQ9 
_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        7HZU 
_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 
A1BQ9 N1  N1  N 0 1 Y N N N N N 9.627  12.214 22.637 2.437  1.354  0.000  N1  A1BQ9 1  
A1BQ9 N3  N2  N 0 1 Y N N N N N 9.965  18.140 20.593 -4.148 -1.252 0.000  N3  A1BQ9 2  
A1BQ9 C4  C1  C 0 1 N N N N N N 11.705 16.337 20.613 -2.673 0.697  0.000  C4  A1BQ9 3  
A1BQ9 C5  C2  C 0 1 Y N N N N N 10.381 16.960 20.108 -4.040 0.062  0.000  C5  A1BQ9 4  
A1BQ9 C6  C3  C 0 1 Y N N N N N 9.746  16.331 19.054 -5.165 0.864  -0.000 C6  A1BQ9 5  
A1BQ9 C7  C4  C 0 1 Y N N N N N 8.686  16.971 18.448 -6.418 0.270  -0.001 C7  A1BQ9 6  
A1BQ9 C8  C5  C 0 1 Y N N N N N 8.255  18.185 18.927 -6.492 -1.114 -0.000 C8  A1BQ9 7  
A1BQ9 C10 C6  C 0 1 Y N N N N N 8.078  12.911 24.162 3.459  -0.629 -0.000 C10 A1BQ9 8  
A1BQ9 C13 C7  C 0 1 Y N N N N N 6.200  11.469 25.620 6.153  -1.237 0.000  C13 A1BQ9 9  
A1BQ9 C15 C8  C 0 1 Y N N N N N 7.966  11.525 24.018 4.413  0.407  0.000  C15 A1BQ9 10 
A1BQ9 N   N3  N 0 1 Y N N N N N 8.912  11.145 23.110 3.701  1.578  0.000  N   A1BQ9 11 
A1BQ9 C   C9  C 0 1 N N N N N N 9.203  9.809  22.617 4.304  2.913  -0.000 C   A1BQ9 12 
A1BQ9 O   O1  O 0 1 N N N N N N 9.395  15.581 23.734 0.721  -1.766 -0.000 O   A1BQ9 13 
A1BQ9 C1  C10 C 0 1 Y N N N N N 9.132  13.285 23.263 2.165  0.067  -0.000 C1  A1BQ9 14 
A1BQ9 C11 C11 C 0 1 Y N N N N N 7.241  13.569 25.061 3.871  -1.958 -0.000 C11 A1BQ9 15 
A1BQ9 C12 C12 C 0 1 Y N N N N N 6.312  12.841 25.789 5.206  -2.253 0.000  C12 A1BQ9 16 
A1BQ9 C14 C13 C 0 1 Y N N N N N 7.023  10.794 24.727 5.767  0.085  0.000  C14 A1BQ9 17 
A1BQ9 C2  C14 C 0 1 N N N N N N 9.687  14.637 23.006 0.829  -0.554 -0.000 C2  A1BQ9 18 
A1BQ9 C3  C15 C 0 1 N N N N N N 11.641 15.652 21.954 -1.603 -0.396 0.000  C3  A1BQ9 19 
A1BQ9 C9  C16 C 0 1 Y N N N N N 8.915  18.727 19.997 -5.323 -1.851 0.000  C9  A1BQ9 20 
A1BQ9 F   F1  F 0 1 N N N N N N 12.112 15.445 19.646 -2.528 1.492  -1.142 F   A1BQ9 21 
A1BQ9 F1  F2  F 0 1 N N N N N N 12.658 17.329 20.597 -2.528 1.492  1.142  F1  A1BQ9 22 
A1BQ9 N2  N4  N 0 1 N N N N N N 10.529 14.721 21.973 -0.274 0.221  -0.000 N2  A1BQ9 23 
A1BQ9 H6  H1  H 0 1 N N N N N N 10.073 15.360 18.713 -5.070 1.940  0.000  H6  A1BQ9 24 
A1BQ9 H7  H2  H 0 1 N N N N N N 8.195  16.519 17.599 -7.315 0.872  -0.000 H7  A1BQ9 25 
A1BQ9 H8  H3  H 0 1 N N N N N N 7.420  18.697 18.472 -7.451 -1.610 -0.000 H8  A1BQ9 26 
A1BQ9 H12 H4  H 0 1 N N N N N N 5.465  10.919 26.189 7.204  -1.486 0.001  H12 A1BQ9 27 
A1BQ9 H1  H5  H 0 1 N N N N N N 10.018 9.859  21.880 4.454  3.244  1.028  H1  A1BQ9 28 
A1BQ9 H   H6  H 0 1 N N N N N N 9.507  9.167  23.457 5.265  2.878  -0.514 H   A1BQ9 29 
A1BQ9 H2  H7  H 0 1 N N N N N N 8.304  9.390  22.142 3.643  3.611  -0.514 H2  A1BQ9 30 
A1BQ9 H10 H8  H 0 1 N N N N N N 7.315  14.639 25.190 3.140  -2.753 -0.000 H10 A1BQ9 31 
A1BQ9 H11 H9  H 0 1 N N N N N N 5.670  13.347 26.494 5.528  -3.284 0.000  H11 A1BQ9 32 
A1BQ9 H13 H10 H 0 1 N N N N N N 6.931  9.727  24.588 6.511  0.868  0.000  H13 A1BQ9 33 
A1BQ9 H4  H11 H 0 1 N N N N N N 11.501 16.405 22.743 -1.716 -1.015 0.890  H4  A1BQ9 34 
A1BQ9 H5  H12 H 0 1 N N N N N N 12.579 15.105 22.131 -1.716 -1.016 -0.890 H5  A1BQ9 35 
A1BQ9 H9  H13 H 0 1 N N N N N N 8.573  19.676 20.382 -5.372 -2.930 -0.000 H9  A1BQ9 36 
A1BQ9 H3  H14 H 0 1 N N N N N N 10.388 14.121 21.185 -0.188 1.187  -0.000 H3  A1BQ9 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 
A1BQ9 C   N   SING N N 1  
A1BQ9 N   N1  SING Y N 2  
A1BQ9 N1  C1  DOUB Y N 3  
A1BQ9 C1  C2  SING N N 4  
A1BQ9 O   C2  DOUB N N 5  
A1BQ9 C2  N2  SING N N 6  
A1BQ9 N2  C3  SING N N 7  
A1BQ9 C3  C4  SING N N 8  
A1BQ9 F   C4  SING N N 9  
A1BQ9 C4  F1  SING N N 10 
A1BQ9 C5  C4  SING N N 11 
A1BQ9 C5  C6  DOUB Y N 12 
A1BQ9 C6  C7  SING Y N 13 
A1BQ9 C7  C8  DOUB Y N 14 
A1BQ9 C8  C9  SING Y N 15 
A1BQ9 C9  N3  DOUB Y N 16 
A1BQ9 N3  C5  SING Y N 17 
A1BQ9 C10 C1  SING Y N 18 
A1BQ9 C10 C11 DOUB Y N 19 
A1BQ9 C11 C12 SING Y N 20 
A1BQ9 C12 C13 DOUB Y N 21 
A1BQ9 C13 C14 SING Y N 22 
A1BQ9 C14 C15 DOUB Y N 23 
A1BQ9 C15 C10 SING Y N 24 
A1BQ9 N   C15 SING Y N 25 
A1BQ9 C6  H6  SING N N 26 
A1BQ9 C7  H7  SING N N 27 
A1BQ9 C8  H8  SING N N 28 
A1BQ9 C13 H12 SING N N 29 
A1BQ9 C   H1  SING N N 30 
A1BQ9 C   H   SING N N 31 
A1BQ9 C   H2  SING N N 32 
A1BQ9 C11 H10 SING N N 33 
A1BQ9 C12 H11 SING N N 34 
A1BQ9 C14 H13 SING N N 35 
A1BQ9 C3  H4  SING N N 36 
A1BQ9 C3  H5  SING N N 37 
A1BQ9 C9  H9  SING N N 38 
A1BQ9 N2  H3  SING N N 39 
# 
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 
A1BQ9 SMILES           ACDLabs              14.52   "FC(F)(CNC(=O)c1nn(C)c2ccccc21)c1ccccn1"                                                                              
A1BQ9 InChI            InChI                1.06    "InChI=1S/C16H14F2N4O/c1-22-12-7-3-2-6-11(12)14(21-22)15(23)20-10-16(17,18)13-8-4-5-9-19-13/h2-9H,10H2,1H3,(H,20,23)" 
A1BQ9 InChIKey         InChI                1.06    CKEMLAIIJWKKOM-UHFFFAOYSA-N                                                                                           
A1BQ9 SMILES_CANONICAL CACTVS               3.385   "Cn1nc(C(=O)NCC(F)(F)c2ccccn2)c3ccccc13"                                                                              
A1BQ9 SMILES           CACTVS               3.385   "Cn1nc(C(=O)NCC(F)(F)c2ccccn2)c3ccccc13"                                                                              
A1BQ9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)C(=O)NCC(c3ccccn3)(F)F"                                                                              
A1BQ9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)C(=O)NCC(c3ccccn3)(F)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 
A1BQ9 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[2,2-difluoro-2-(pyridin-2-yl)ethyl]-1-methyl-1H-indazole-3-carboxamide"      
A1BQ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[2,2-bis(fluoranyl)-2-pyridin-2-yl-ethyl]-1-methyl-indazole-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BQ9 "Create component" 2025-01-14 RCSB 
A1BQ9 "Initial release"  2025-02-12 RCSB 
# 
