data_A1BQ3
# 
_chem_comp.id                                    A1BQ3 
_chem_comp.name                                  5-fluoro-1-methyl-1H-indazole-3-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 F N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_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                        193.178 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQ3 
_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        7HZM 
_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 
A1BQ3 N1 N1 N 0 1 Y N N N N N 9.537  11.253 22.212 -1.698 1.132  0.000  N1 A1BQ3 1  
A1BQ3 C4 C1 C 0 1 Y N N N N N 7.148  12.939 24.412 1.080  -1.174 0.000  C4 A1BQ3 2  
A1BQ3 C5 C2 C 0 1 Y N N N N N 6.218  12.288 25.192 2.415  -0.827 -0.000 C5 A1BQ3 3  
A1BQ3 C6 C3 C 0 1 Y N N N N N 6.067  10.921 25.229 2.793  0.512  -0.000 C6 A1BQ3 4  
A1BQ3 C7 C4 C 0 1 Y N N N N N 6.905  10.140 24.452 1.845  1.510  -0.000 C7 A1BQ3 5  
A1BQ3 C8 C5 C 0 1 Y N N N N N 7.856  10.762 23.658 0.494  1.182  0.000  C8 A1BQ3 6  
A1BQ3 N  N2 N 0 1 Y N N N N N 8.790  10.257 22.803 -0.672 1.904  0.000  N  A1BQ3 7  
A1BQ3 C  C6 C 0 1 N N N N N N 9.014  8.867  22.443 -0.739 3.368  -0.000 C  A1BQ3 8  
A1BQ3 O  O1 O 0 1 N N N N N N 9.139  14.759 22.784 -1.815 -2.427 -0.000 O  A1BQ3 9  
A1BQ3 C1 C7 C 0 1 Y N N N N N 9.062  12.399 22.703 -1.357 -0.139 0.000  C1 A1BQ3 10 
A1BQ3 C2 C8 C 0 1 N N N N N N 9.636  13.718 22.330 -2.268 -1.298 -0.000 C2 A1BQ3 11 
A1BQ3 C3 C9 C 0 1 Y N N N N N 7.987  12.153 23.626 0.112  -0.174 0.000  C3 A1BQ3 12 
A1BQ3 F  F1 F 0 1 N N N N N N 5.420  13.042 25.990 3.360  -1.792 0.000  F  A1BQ3 13 
A1BQ3 N2 N3 N 0 1 N N N N N N 10.700 13.721 21.533 -3.602 -1.106 -0.000 N2 A1BQ3 14 
A1BQ3 H5 H1 H 0 1 N N N N N N 7.224  14.016 24.410 0.788  -2.213 -0.000 H5 A1BQ3 15 
A1BQ3 H6 H2 H 0 1 N N N N N N 5.310  10.467 25.851 3.841  0.770  -0.000 H6 A1BQ3 16 
A1BQ3 H7 H3 H 0 1 N N N N N N 6.819  9.063  24.464 2.151  2.546  -0.000 H7 A1BQ3 17 
A1BQ3 H1 H4 H 0 1 N N N N N N 9.813  8.807  21.689 -0.755 3.731  1.027  H1 A1BQ3 18 
A1BQ3 H  H5 H 0 1 N N N N N N 9.311  8.300  23.338 0.134  3.771  -0.515 H  A1BQ3 19 
A1BQ3 H2 H6 H 0 1 N N N N N N 8.088  8.441  22.030 -1.645 3.690  -0.514 H2 A1BQ3 20 
A1BQ3 H3 H7 H 0 1 N N N N N N 11.131 14.586 21.278 -4.201 -1.869 -0.001 H3 A1BQ3 21 
A1BQ3 H4 H8 H 0 1 N N N N N N 11.069 12.858 21.189 -3.962 -0.206 0.000  H4 A1BQ3 22 
# 
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 
A1BQ3 C  N  SING N N 1  
A1BQ3 N  N1 SING Y N 2  
A1BQ3 N1 C1 DOUB Y N 3  
A1BQ3 C2 C1 SING N N 4  
A1BQ3 N2 C2 SING N N 5  
A1BQ3 O  C2 DOUB N N 6  
A1BQ3 C1 C3 SING Y N 7  
A1BQ3 C3 C4 DOUB Y N 8  
A1BQ3 C4 C5 SING Y N 9  
A1BQ3 C5 F  SING N N 10 
A1BQ3 C6 C5 DOUB Y N 11 
A1BQ3 C7 C6 SING Y N 12 
A1BQ3 C8 C7 DOUB Y N 13 
A1BQ3 C3 C8 SING Y N 14 
A1BQ3 N  C8 SING Y N 15 
A1BQ3 C4 H5 SING N N 16 
A1BQ3 C6 H6 SING N N 17 
A1BQ3 C7 H7 SING N N 18 
A1BQ3 C  H1 SING N N 19 
A1BQ3 C  H  SING N N 20 
A1BQ3 C  H2 SING N N 21 
A1BQ3 N2 H3 SING N N 22 
A1BQ3 N2 H4 SING N N 23 
# 
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 
A1BQ3 SMILES           ACDLabs              14.52   "NC(=O)c1nn(C)c2ccc(F)cc21"                                                     
A1BQ3 InChI            InChI                1.06    "InChI=1S/C9H8FN3O/c1-13-7-3-2-5(10)4-6(7)8(12-13)9(11)14/h2-4H,1H3,(H2,11,14)" 
A1BQ3 InChIKey         InChI                1.06    GDGNASXSZYDGJM-UHFFFAOYSA-N                                                     
A1BQ3 SMILES_CANONICAL CACTVS               3.385   "Cn1nc(C(N)=O)c2cc(F)ccc12"                                                     
A1BQ3 SMILES           CACTVS               3.385   "Cn1nc(C(N)=O)c2cc(F)ccc12"                                                     
A1BQ3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccc(cc2c(n1)C(=O)N)F"                                                     
A1BQ3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccc(cc2c(n1)C(=O)N)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 
A1BQ3 "SYSTEMATIC NAME" ACDLabs              14.52   5-fluoro-1-methyl-1H-indazole-3-carboxamide 
A1BQ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 5-fluoranyl-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 
A1BQ3 "Create component" 2025-01-14 RCSB 
A1BQ3 "Initial release"  2025-02-12 RCSB 
# 
