data_A1B9F
# 
_chem_comp.id                                    A1B9F 
_chem_comp.name                                  "N-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-1H-indazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 F N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-11 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        296.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B9F 
_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        7I9W 
_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 
A1B9F N1  N1  N 0 1 N N N N N N -8.859  4.060 -13.286 -0.423 1.038  -0.099 N1  A1B9F 1  
A1B9F N3  N2  N 0 1 Y N N N N N -6.333  5.192 -18.467 4.734  -1.915 0.199  N3  A1B9F 2  
A1B9F C4  C1  C 0 1 Y N N N N N -8.804  5.301 -9.794  -3.936 1.668  0.784  C4  A1B9F 3  
A1B9F C5  C2  C 0 1 Y N N N N N -9.095  4.125 -9.111  -4.532 0.504  0.335  C5  A1B9F 4  
A1B9F C6  C3  C 0 1 Y N N N N N -9.358  2.948 -9.800  -3.765 -0.485 -0.257 C6  A1B9F 5  
A1B9F C7  C4  C 0 1 Y N N N N N -9.254  2.900 -11.184 -2.403 -0.311 -0.400 C7  A1B9F 6  
A1B9F C8  C5  C 0 1 N N N N N N -9.693  1.863 -8.818  -4.679 -1.626 -0.643 C8  A1B9F 7  
A1B9F C10 C6  C 0 1 Y N N N N N -8.358  4.778 -15.554 1.870  0.194  -0.032 C10 A1B9F 8  
A1B9F C13 C7  C 0 1 Y N N N N N -8.725  4.464 -18.350 4.633  0.604  -0.122 C13 A1B9F 9  
A1B9F C15 C8  C 0 1 Y N N N N N -5.940  5.453 -16.367 2.557  -2.290 0.279  C15 A1B9F 10 
A1B9F O1  O1  O 0 1 N N N N N N -7.377  5.751 -13.636 -0.039 -1.132 0.177  O1  A1B9F 11 
A1B9F C1  C9  C 0 1 N N N N N N -8.169  4.919 -14.074 0.412  -0.013 0.022  C1  A1B9F 12 
A1B9F C2  C10 C 0 1 Y N N N N N -8.966  4.087 -11.871 -1.802 0.857  0.050  C2  A1B9F 13 
A1B9F C3  C11 C 0 1 Y N N N N N -8.723  5.271 -11.176 -2.575 1.850  0.638  C3  A1B9F 14 
A1B9F N2  N3  N 0 1 N N N N N N -9.163  2.423 -7.565  -6.048 -1.063 -0.631 N2  A1B9F 15 
A1B9F C9  C12 C 0 1 N N N N N N -9.265  3.887 -7.636  -5.971 0.039  0.355  C9  A1B9F 16 
A1B9F C11 C13 C 0 1 Y N N N N N -9.560  4.322 -16.082 2.391  1.470  -0.209 C11 A1B9F 17 
A1B9F C12 C14 C 0 1 Y N N N N N -9.723  4.206 -17.447 3.764  1.668  -0.247 C12 A1B9F 18 
A1B9F F1  F1  F 0 1 N N N N N N -10.927 3.798 -17.940 4.254  2.915  -0.418 F1  A1B9F 19 
A1B9F C14 C15 C 0 1 Y N N N N N -7.504  4.903 -17.857 4.140  -0.687 0.049  C14 A1B9F 20 
A1B9F N4  N4  N 0 1 Y N N N N N -5.384  5.557 -17.562 3.721  -2.872 0.333  N4  A1B9F 21 
A1B9F C16 C16 C 0 1 Y N N N N N -7.292  5.043 -16.473 2.751  -0.904 0.095  C16 A1B9F 22 
A1B9F H1  H1  H 0 1 N N N N N N -9.348  3.324 -13.754 -0.068 1.921  -0.285 H1  A1B9F 23 
A1B9F H12 H2  H 0 1 N N N N N N -6.183  5.144 -19.455 5.688  -2.089 0.205  H12 A1B9F 24 
A1B9F H3  H3  H 0 1 N N N N N N -8.644  6.223 -9.255  -4.536 2.438  1.245  H3  A1B9F 25 
A1B9F H4  H4  H 0 1 N N N N N N -9.392  1.971 -11.718 -1.806 -1.083 -0.862 H4  A1B9F 26 
A1B9F H5  H5  H 0 1 N N N N N N -10.779 1.699 -8.756  -4.430 -1.988 -1.640 H5  A1B9F 27 
A1B9F H6  H6  H 0 1 N N N N N N -9.193  0.918 -9.078  -4.598 -2.435 0.083  H6  A1B9F 28 
A1B9F H11 H7  H 0 1 N N N N N N -8.883  4.330 -19.410 5.700  0.773  -0.157 H11 A1B9F 29 
A1B9F H13 H8  H 0 1 N N N N N N -5.432  5.654 -15.435 1.601  -2.786 0.361  H13 A1B9F 30 
A1B9F H2  H9  H 0 1 N N N N N N -8.470  6.170 -11.719 -2.112 2.763  0.981  H2  A1B9F 31 
A1B9F H7  H10 H 0 1 N N N N N N -9.697  2.084 -6.790  -6.304 -0.715 -1.543 H7  A1B9F 32 
A1B9F H8  H12 H 0 1 N N N N N N -10.245 4.240 -7.282  -6.236 -0.324 1.348  H8  A1B9F 33 
A1B9F H9  H13 H 0 1 N N N N N N -8.468  4.374 -7.055  -6.634 0.854  0.062  H9  A1B9F 34 
A1B9F H10 H14 H 0 1 N N N N N N -10.371 4.057 -15.420 1.724  2.314  -0.306 H10 A1B9F 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 
A1B9F O1  C1  DOUB N N 1  
A1B9F C1  N1  SING N N 2  
A1B9F N1  C2  SING N N 3  
A1B9F C2  C3  DOUB Y N 4  
A1B9F C3  C4  SING Y N 5  
A1B9F C4  C5  DOUB Y N 6  
A1B9F C5  C6  SING Y N 7  
A1B9F C6  C7  DOUB Y N 8  
A1B9F C6  C8  SING N N 9  
A1B9F C8  N2  SING N N 10 
A1B9F N2  C9  SING N N 11 
A1B9F C1  C10 SING N N 12 
A1B9F C10 C11 DOUB Y N 13 
A1B9F C11 C12 SING Y N 14 
A1B9F C12 F1  SING N N 15 
A1B9F C12 C13 DOUB Y N 16 
A1B9F C13 C14 SING Y N 17 
A1B9F C14 N3  SING Y N 18 
A1B9F N3  N4  SING Y N 19 
A1B9F N4  C15 DOUB Y N 20 
A1B9F C15 C16 SING Y N 21 
A1B9F C2  C7  SING Y N 22 
A1B9F C10 C16 SING Y N 23 
A1B9F C5  C9  SING N N 24 
A1B9F C14 C16 DOUB Y N 25 
A1B9F N1  H1  SING N N 26 
A1B9F N3  H12 SING N N 27 
A1B9F C4  H3  SING N N 28 
A1B9F C7  H4  SING N N 29 
A1B9F C8  H5  SING N N 30 
A1B9F C8  H6  SING N N 31 
A1B9F C13 H11 SING N N 32 
A1B9F C15 H13 SING N N 33 
A1B9F C3  H2  SING N N 34 
A1B9F N2  H7  SING N N 35 
A1B9F C9  H8  SING N N 36 
A1B9F C9  H9  SING N N 37 
A1B9F C11 H10 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 
A1B9F SMILES           ACDLabs              14.52   "O=C(Nc1cc2CNCc2cc1)c1cc(F)cc2[NH]ncc12"                                                                                       
A1B9F InChI            InChI                1.06    "InChI=1S/C16H13FN4O/c17-11-4-13(14-8-19-21-15(14)5-11)16(22)20-12-2-1-9-6-18-7-10(9)3-12/h1-5,8,18H,6-7H2,(H,19,21)(H,20,22)" 
A1B9F InChIKey         InChI                1.06    UHVFGIOFMTYLJX-UHFFFAOYSA-N                                                                                                    
A1B9F SMILES_CANONICAL CACTVS               3.385   "Fc1cc2[nH]ncc2c(c1)C(=O)Nc3ccc4CNCc4c3"                                                                                       
A1B9F SMILES           CACTVS               3.385   "Fc1cc2[nH]ncc2c(c1)C(=O)Nc3ccc4CNCc4c3"                                                                                       
A1B9F SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc(cc4c3cn[nH]4)F)CNC2"                                                                                     
A1B9F SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc(cc4c3cn[nH]4)F)CNC2"                                                                                     
# 
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 
A1B9F "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-1H-indazole-4-carboxamide"             
A1B9F "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-6-fluoranyl-1~{H}-indazole-4-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 
A1B9F "Create component" 2025-04-11 RCSB 
A1B9F "Initial release"  2025-04-23 RCSB 
# 
