data_A1BIN
# 
_chem_comp.id                                    A1BIN 
_chem_comp.name                                  "6-fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H11 F2 N3" 
_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                        307.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BIN 
_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        9EDY 
_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 
A1BIN C4  C1  C 0 1 Y N N N N N 21.995 -20.174 -15.804 3.405  1.803  -0.058 C4  A1BIN 1  
A1BIN C14 C2  C 0 1 Y N N N N N 21.384 -15.749 -12.966 -2.060 2.236  0.566  C14 A1BIN 2  
A1BIN C5  C3  C 0 1 Y N N N N N 23.868 -19.393 -14.514 1.985  -0.092 0.024  C5  A1BIN 3  
A1BIN C6  C4  C 0 1 Y N N N N N 24.131 -18.230 -13.779 0.606  -0.342 0.024  C6  A1BIN 4  
A1BIN C11 C5  C 0 1 Y N N N N N 25.374 -17.365 -11.795 0.101  -2.590 -0.959 C11 A1BIN 5  
A1BIN C7  C6  C 0 1 Y N N N N N 25.388 -17.973 -13.046 -0.047 -1.667 0.085  C7  A1BIN 6  
A1BIN C8  C7  C 0 1 Y N N N N N 26.614 -18.380 -13.559 -0.830 -2.034 1.187  C8  A1BIN 7  
A1BIN C9  C8  C 0 1 Y N N N N N 27.755 -18.128 -12.825 -1.419 -3.280 1.202  C9  A1BIN 8  
A1BIN C10 C9  C 0 1 Y N N N N N 26.573 -17.163 -11.143 -0.529 -3.812 -0.863 C10 A1BIN 9  
A1BIN C12 C10 C 0 1 Y N N N N N 22.996 -17.426 -13.891 -0.040 0.907  -0.043 C12 A1BIN 10 
A1BIN C13 C11 C 0 1 Y N N N N N 22.677 -16.073 -13.385 -1.507 1.123  -0.067 C13 A1BIN 11 
A1BIN N1  N1  N 0 1 Y N N N N N 22.603 -19.225 -15.026 2.149  1.266  -0.043 N1  A1BIN 12 
A1BIN N2  N2  N 0 1 Y N N N N N 27.757 -17.530 -11.634 -1.254 -4.120 0.197  N2  A1BIN 13 
A1BIN C3  C12 C 0 1 Y N N N N N 24.544 -20.595 -14.796 3.106  -0.937 0.065  C3  A1BIN 14 
A1BIN N3  N3  N 0 1 Y N N N N N 22.072 -18.030 -14.664 0.879  1.853  -0.083 N3  A1BIN 15 
A1BIN C1  C13 C 0 1 Y N N N N N 22.669 -21.331 -16.074 4.496  1.006  -0.014 C1  A1BIN 16 
A1BIN C15 C14 C 0 1 Y N N N N N 21.081 -14.479 -12.510 -3.425 2.433  0.542  C15 A1BIN 17 
A1BIN C16 C15 C 0 1 Y N N N N N 22.072 -13.536 -12.505 -4.246 1.529  -0.114 C16 A1BIN 18 
A1BIN C17 C16 C 0 1 Y N N N N N 23.346 -13.792 -12.932 -3.701 0.426  -0.749 C17 A1BIN 19 
A1BIN C18 C17 C 0 1 Y N N N N N 23.645 -15.065 -13.379 -2.338 0.214  -0.721 C18 A1BIN 20 
A1BIN C2  C18 C 0 1 Y N N N N N 23.940 -21.543 -15.572 4.354  -0.390 0.049  C2  A1BIN 21 
A1BIN F1  F1  F 0 1 N N N N N N 22.092 -22.283 -16.839 5.731  1.556  -0.031 F1  A1BIN 22 
A1BIN F2  F2  F 0 1 N N N N N N 21.777 -12.283 -12.062 -5.583 1.726  -0.134 F2  A1BIN 23 
A1BIN H3  H1  H 0 1 N N N N N N 21.002 -20.011 -16.196 3.527  2.875  -0.111 H3  A1BIN 24 
A1BIN H8  H2  H 0 1 N N N N N N 20.610 -16.501 -12.999 -1.421 2.940  1.077  H8  A1BIN 25 
A1BIN H7  H3  H 0 1 N N N N N N 24.443 -17.057 -11.343 0.695  -2.346 -1.827 H7  A1BIN 26 
A1BIN H4  H4  H 0 1 N N N N N N 26.672 -18.883 -14.513 -0.968 -1.352 2.013  H4  A1BIN 27 
A1BIN H5  H5  H 0 1 N N N N N N 28.704 -18.434 -13.241 -2.025 -3.572 2.047  H5  A1BIN 28 
A1BIN H6  H6  H 0 1 N N N N N N 26.551 -16.679 -10.178 -0.425 -4.529 -1.664 H6  A1BIN 29 
A1BIN H2  H7  H 0 1 N N N N N N 25.534 -20.767 -14.401 2.980  -2.008 0.107  H2  A1BIN 30 
A1BIN H9  H8  H 0 1 N N N N N N 20.086 -14.238 -12.166 -3.855 3.292  1.035  H9  A1BIN 31 
A1BIN H10 H9  H 0 1 N N N N N N 24.100 -13.018 -12.920 -4.344 -0.276 -1.259 H10 A1BIN 32 
A1BIN H11 H10 H 0 1 N N N N N N 24.643 -15.284 -13.729 -1.914 -0.649 -1.212 H11 A1BIN 33 
A1BIN H1  H11 H 0 1 N N N N N N 24.458 -22.464 -15.795 5.227  -1.025 0.084  H1  A1BIN 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 
A1BIN F1  C1  SING N N 1  
A1BIN C1  C2  SING Y N 2  
A1BIN C2  C3  DOUB Y N 3  
A1BIN C1  C4  DOUB Y N 4  
A1BIN C4  N1  SING Y N 5  
A1BIN N1  C5  SING Y N 6  
A1BIN C5  C6  DOUB Y N 7  
A1BIN C6  C7  SING N N 8  
A1BIN C7  C8  DOUB Y N 9  
A1BIN C8  C9  SING Y N 10 
A1BIN C9  N2  DOUB Y N 11 
A1BIN N2  C10 SING Y N 12 
A1BIN C10 C11 DOUB Y N 13 
A1BIN C6  C12 SING Y N 14 
A1BIN C12 C13 SING N N 15 
A1BIN C13 C14 DOUB Y N 16 
A1BIN C14 C15 SING Y N 17 
A1BIN C15 C16 DOUB Y N 18 
A1BIN C16 F2  SING N N 19 
A1BIN C16 C17 SING Y N 20 
A1BIN C17 C18 DOUB Y N 21 
A1BIN C12 N3  DOUB Y N 22 
A1BIN C3  C5  SING Y N 23 
A1BIN N1  N3  SING Y N 24 
A1BIN C7  C11 SING Y N 25 
A1BIN C13 C18 SING Y N 26 
A1BIN C4  H3  SING N N 27 
A1BIN C14 H8  SING N N 28 
A1BIN C11 H7  SING N N 29 
A1BIN C8  H4  SING N N 30 
A1BIN C9  H5  SING N N 31 
A1BIN C10 H6  SING N N 32 
A1BIN C3  H2  SING N N 33 
A1BIN C15 H9  SING N N 34 
A1BIN C17 H10 SING N N 35 
A1BIN C18 H11 SING N N 36 
A1BIN C2  H1  SING N N 37 
# 
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 
A1BIN SMILES           ACDLabs              14.52   "Fc1ccc(cc1)c1nn2cc(F)ccc2c1c1ccncc1"                                                                 
A1BIN InChI            InChI                1.06    "InChI=1S/C18H11F2N3/c19-14-3-1-13(2-4-14)18-17(12-7-9-21-10-8-12)16-6-5-15(20)11-23(16)22-18/h1-11H" 
A1BIN InChIKey         InChI                1.06    GUFYXIGRLFFABU-UHFFFAOYSA-N                                                                           
A1BIN SMILES_CANONICAL CACTVS               3.385   "Fc1ccc(cc1)c2nn3cc(F)ccc3c2c4ccncc4"                                                                 
A1BIN SMILES           CACTVS               3.385   "Fc1ccc(cc1)c2nn3cc(F)ccc3c2c4ccncc4"                                                                 
A1BIN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2c(c3ccc(cn3n2)F)c4ccncc4)F"                                                               
A1BIN SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1c2c(c3ccc(cn3n2)F)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 
A1BIN "SYSTEMATIC NAME" ACDLabs              14.52   "(8S)-6-fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine" 
A1BIN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-fluoranyl-2-(4-fluorophenyl)-3-pyridin-4-yl-pyrazolo[1,5-a]pyridine"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BIN "Create component" 2024-12-01 RCSB 
A1BIN "Initial release"  2025-01-08 RCSB 
# 
