data_A1BQ0
# 
_chem_comp.id                                    A1BQ0 
_chem_comp.name                                  N-cyclopropyl-5-fluoro-1-methyl-1H-indazole-3-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 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                        233.242 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQ0 
_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        7HZL 
_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 
A1BQ0 N1  N1  N 0 1 Y N N N N N 10.816 11.305 22.442 -0.288 1.666  0.015  N1  A1BQ0 1  
A1BQ0 C4  C1  C 0 1 N N N N N N 11.412 15.550 19.621 -5.117 -0.360 -0.848 C4  A1BQ0 2  
A1BQ0 C5  C2  C 0 1 N N N N N N 12.804 15.100 19.830 -5.240 -0.147 0.662  C5  A1BQ0 3  
A1BQ0 C6  C3  C 0 1 Y N N N N N 9.370  11.982 24.067 1.061  -0.111 0.009  C6  A1BQ0 4  
A1BQ0 C7  C4  C 0 1 Y N N N N N 8.597  12.650 25.015 1.696  -1.349 0.009  C7  A1BQ0 5  
A1BQ0 C8  C5  C 0 1 Y N N N N N 7.814  11.883 25.847 3.073  -1.407 -0.009 C8  A1BQ0 6  
A1BQ0 C10 C6  C 0 1 Y N N N N N 8.496  9.840  24.827 3.211  0.994  -0.025 C10 A1BQ0 7  
A1BQ0 N   N2  N 0 1 Y N N N N N 10.197 10.217 23.015 0.918  2.106  -0.002 N   A1BQ0 8  
A1BQ0 C   C7  C 0 1 N N N N N N 10.561 8.875  22.590 1.281  3.525  -0.016 C   A1BQ0 9  
A1BQ0 O   O1  O 0 1 N N N N N N 10.512 14.713 23.402 -1.439 -1.703 0.051  O   A1BQ0 10 
A1BQ0 C1  C8  C 0 1 Y N N N N N 10.317 12.372 23.064 -0.333 0.351  0.024  C1  A1BQ0 11 
A1BQ0 C11 C9  C 0 1 Y N N N N N 9.316  10.586 23.990 1.822  1.075  -0.008 C11 A1BQ0 12 
A1BQ0 C2  C10 C 0 1 N N N N N N 10.746 13.756 22.671 -1.542 -0.491 0.045  C2  A1BQ0 13 
A1BQ0 C3  C11 C 0 1 N N N N N N 11.863 15.134 20.962 -3.964 -0.756 0.076  C3  A1BQ0 14 
A1BQ0 C9  C12 C 0 1 Y N N N N N 7.734  10.505 25.778 3.826  -0.237 -0.026 C9  A1BQ0 15 
A1BQ0 F   F1  F 0 1 N N N N N N 7.098  12.525 26.810 3.696  -2.606 -0.009 F   A1BQ0 16 
A1BQ0 N2  N3  N 0 1 N N N N N N 11.376 13.862 21.495 -2.762 0.082  0.056  N2  A1BQ0 17 
A1BQ0 H6  H1  H 0 1 N N N N N N 10.709 14.920 19.057 -5.705 -1.163 -1.293 H6  A1BQ0 18 
A1BQ0 H5  H2  H 0 1 N N N N N N 11.201 16.610 19.415 -4.982 0.524  -1.472 H5  A1BQ0 19 
A1BQ0 H8  H3  H 0 1 N N N N N N 13.137 14.135 19.421 -5.185 0.877  1.032  H8  A1BQ0 20 
A1BQ0 H7  H4  H 0 1 N N N N N N 13.630 15.825 19.779 -5.908 -0.810 1.211  H7  A1BQ0 21 
A1BQ0 H9  H5  H 0 1 N N N N N N 8.612  13.727 25.094 1.113  -2.259 0.022  H9  A1BQ0 22 
A1BQ0 H11 H6  H 0 1 N N N N N N 8.452  8.764  24.740 3.805  1.896  -0.038 H11 A1BQ0 23 
A1BQ0 H1  H7  H 0 1 N N N N N N 11.338 8.934  21.813 1.384  3.883  1.008  H1  A1BQ0 24 
A1BQ0 H   H8  H 0 1 N N N N N N 10.946 8.310  23.451 2.227  3.653  -0.542 H   A1BQ0 25 
A1BQ0 H2  H9  H 0 1 N N N N N N 9.674  8.366  22.184 0.503  4.094  -0.524 H2  A1BQ0 26 
A1BQ0 H4  H10 H 0 1 N N N N N N 12.015 15.942 21.693 -3.793 -1.820 0.241  H4  A1BQ0 27 
A1BQ0 H10 H11 H 0 1 N N N N N N 7.091  9.956  26.451 4.904  -0.296 -0.039 H10 A1BQ0 28 
A1BQ0 H3  H12 H 0 1 N N N N N N 11.521 13.033 20.955 -2.845 1.048  0.051  H3  A1BQ0 29 
# 
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 
A1BQ0 C   N   SING N N 1  
A1BQ0 N   N1  SING Y N 2  
A1BQ0 N1  C1  DOUB Y N 3  
A1BQ0 C2  C1  SING N N 4  
A1BQ0 O   C2  DOUB N N 5  
A1BQ0 N2  C2  SING N N 6  
A1BQ0 C3  N2  SING N N 7  
A1BQ0 C3  C4  SING N N 8  
A1BQ0 C4  C5  SING N N 9  
A1BQ0 C5  C3  SING N N 10 
A1BQ0 C1  C6  SING Y N 11 
A1BQ0 C6  C7  DOUB Y N 12 
A1BQ0 C7  C8  SING Y N 13 
A1BQ0 C8  F   SING N N 14 
A1BQ0 C9  C8  DOUB Y N 15 
A1BQ0 C10 C9  SING Y N 16 
A1BQ0 C11 C10 DOUB Y N 17 
A1BQ0 C6  C11 SING Y N 18 
A1BQ0 N   C11 SING Y N 19 
A1BQ0 C4  H6  SING N N 20 
A1BQ0 C4  H5  SING N N 21 
A1BQ0 C5  H8  SING N N 22 
A1BQ0 C5  H7  SING N N 23 
A1BQ0 C7  H9  SING N N 24 
A1BQ0 C10 H11 SING N N 25 
A1BQ0 C   H1  SING N N 26 
A1BQ0 C   H   SING N N 27 
A1BQ0 C   H2  SING N N 28 
A1BQ0 C3  H4  SING N N 29 
A1BQ0 C9  H10 SING N N 30 
A1BQ0 N2  H3  SING N N 31 
# 
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 
A1BQ0 SMILES           ACDLabs              14.52   "Fc1cc2c(cc1)n(C)nc2C(=O)NC1CC1"                                                                       
A1BQ0 InChI            InChI                1.06    "InChI=1S/C12H12FN3O/c1-16-10-5-2-7(13)6-9(10)11(15-16)12(17)14-8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,14,17)" 
A1BQ0 InChIKey         InChI                1.06    LJCPETRSDJEEFS-UHFFFAOYSA-N                                                                            
A1BQ0 SMILES_CANONICAL CACTVS               3.385   "Cn1nc(C(=O)NC2CC2)c3cc(F)ccc13"                                                                       
A1BQ0 SMILES           CACTVS               3.385   "Cn1nc(C(=O)NC2CC2)c3cc(F)ccc13"                                                                       
A1BQ0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccc(cc2c(n1)C(=O)NC3CC3)F"                                                                       
A1BQ0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccc(cc2c(n1)C(=O)NC3CC3)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 
A1BQ0 "SYSTEMATIC NAME" ACDLabs              14.52   N-cyclopropyl-5-fluoro-1-methyl-1H-indazole-3-carboxamide      
A1BQ0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-cyclopropyl-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 
A1BQ0 "Create component" 2025-01-14 RCSB 
A1BQ0 "Initial release"  2025-02-12 RCSB 
# 
