data_A1BSD
# 
_chem_comp.id                                    A1BSD 
_chem_comp.name                                  "N-[(2R)-1-methoxypropan-2-yl]-1-methyl-1H-indazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N3 O2" 
_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                    2025-02-21 
_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                        247.293 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSD 
_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        7HUI 
_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 
A1BSD N1  N1  N 0 1 Y N N N N N 9.414  12.236 22.375 -0.702 -1.324 0.053  N1  A1BSD 1  
A1BSD C4  C1  C 0 1 N N N N N N 9.364  14.718 22.556 0.556  0.826  -0.112 C4  A1BSD 2  
A1BSD C5  C2  C 0 1 Y N N N N N 8.859  13.335 22.893 -0.655 -0.012 -0.040 C5  A1BSD 3  
A1BSD C6  C3  C 0 1 N N N N N N 9.107  9.807  22.609 -2.274 -3.174 0.200  C6  A1BSD 4  
A1BSD C7  C4  C 0 1 Y N N N N N 7.731  11.594 23.769 -2.811 -0.729 0.034  C7  A1BSD 5  
A1BSD C8  C5  C 0 1 Y N N N N N 6.845  10.886 24.571 -4.199 -0.643 0.043  C8  A1BSD 6  
A1BSD C10 C6  C 0 1 Y N N N N N 6.059  12.986 25.462 -4.048 1.750  -0.127 C10 A1BSD 7  
A1BSD O1  O1  O 0 1 N N N N N N 8.846  15.711 23.068 0.455  2.034  -0.197 O1  A1BSD 8  
A1BSD N   N2  N 0 1 N N N N N N 10.393 14.794 21.703 1.775  0.252  -0.085 N   A1BSD 9  
A1BSD C2  C7  C 0 1 N N S N N N 11.152 16.037 21.573 2.978  1.084  -0.157 C2  A1BSD 10 
A1BSD C3  C8  C 0 1 N N N N N N 12.310 16.067 22.557 3.341  1.578  1.245  C3  A1BSD 11 
A1BSD C1  C9  C 0 1 N N N N N N 11.646 16.176 20.115 4.136  0.259  -0.722 C1  A1BSD 12 
A1BSD O   O2  O 0 1 N N N N N N 10.519 16.145 19.254 4.459  -0.794 0.188  O   A1BSD 13 
A1BSD C   C10 C 0 1 N N N N N N 10.875 15.826 17.919 5.534  -1.629 -0.248 C   A1BSD 14 
A1BSD C12 C11 C 0 1 Y N N N N N 7.786  12.995 23.790 -2.049 0.452  -0.057 C12 A1BSD 15 
A1BSD N2  N3  N 0 1 Y N N N N N 8.715  11.175 22.921 -1.909 -1.759 0.097  N2  A1BSD 16 
A1BSD C11 C12 C 0 1 Y N N N N N 6.935  13.691 24.643 -2.682 1.688  -0.138 C11 A1BSD 17 
A1BSD C9  C13 C 0 1 Y N N N N N 6.011  11.599 25.423 -4.806 0.590  -0.038 C9  A1BSD 18 
A1BSD H11 H1  H 0 1 N N N N N N 9.972  9.819  21.930 -2.353 -3.453 1.251  H11 A1BSD 19 
A1BSD H10 H2  H 0 1 N N N N N N 9.377  9.282  23.537 -3.233 -3.339 -0.292 H10 A1BSD 20 
A1BSD H12 H3  H 0 1 N N N N N N 8.268  9.287  22.125 -1.509 -3.783 -0.281 H12 A1BSD 21 
A1BSD H13 H4  H 0 1 N N N N N N 6.805  9.807  24.533 -4.798 -1.539 0.112  H13 A1BSD 22 
A1BSD H15 H5  H 0 1 N N N N N N 5.409  13.524 26.136 -4.541 2.709  -0.189 H15 A1BSD 23 
A1BSD H9  H6  H 0 1 N N N N N N 10.644 13.998 21.153 1.856  -0.713 -0.018 H9  A1BSD 24 
A1BSD H   H7  H 0 1 N N N N N N 10.490 16.888 21.791 2.790  1.939  -0.807 H   A1BSD 25 
A1BSD H6  H8  H 0 1 N N N N N N 11.924 15.966 23.582 3.529  0.723  1.894  H6  A1BSD 26 
A1BSD H7  H9  H 0 1 N N N N N N 12.997 15.235 22.341 4.236  2.198  1.191  H7  A1BSD 27 
A1BSD H8  H10 H 0 1 N N N N N N 12.848 17.021 22.461 2.516  2.166  1.648  H8  A1BSD 28 
A1BSD H5  H11 H 0 1 N N N N N N 12.322 15.343 19.871 3.844  -0.167 -1.682 H5  A1BSD 29 
A1BSD H4  H12 H 0 1 N N N N N N 12.180 17.130 19.993 5.007  0.901  -0.859 H4  A1BSD 30 
A1BSD H1  H13 H 0 1 N N N N N N 9.972  15.814 17.291 5.271  -2.094 -1.198 H1  A1BSD 31 
A1BSD H2  H14 H 0 1 N N N N N N 11.577 16.581 17.536 6.433  -1.027 -0.375 H2  A1BSD 32 
A1BSD H3  H15 H 0 1 N N N N N N 11.352 14.835 17.894 5.717  -2.404 0.497  H3  A1BSD 33 
A1BSD H16 H16 H 0 1 N N N N N N 6.954  14.771 24.669 -2.098 2.594  -0.208 H16 A1BSD 34 
A1BSD H14 H17 H 0 1 N N N N N N 5.319  11.069 26.061 -5.884 0.656  -0.032 H14 A1BSD 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 
A1BSD C   O   SING N N 1  
A1BSD O   C1  SING N N 2  
A1BSD C1  C2  SING N N 3  
A1BSD C3  C2  SING N N 4  
A1BSD C2  N   SING N N 5  
A1BSD N   C4  SING N N 6  
A1BSD C4  O1  DOUB N N 7  
A1BSD C5  C4  SING N N 8  
A1BSD C5  N1  DOUB Y N 9  
A1BSD N1  N2  SING Y N 10 
A1BSD C6  N2  SING N N 11 
A1BSD N2  C7  SING Y N 12 
A1BSD C7  C8  DOUB Y N 13 
A1BSD C8  C9  SING Y N 14 
A1BSD C9  C10 DOUB Y N 15 
A1BSD C10 C11 SING Y N 16 
A1BSD C11 C12 DOUB Y N 17 
A1BSD C12 C5  SING Y N 18 
A1BSD C7  C12 SING Y N 19 
A1BSD C6  H11 SING N N 20 
A1BSD C6  H10 SING N N 21 
A1BSD C6  H12 SING N N 22 
A1BSD C8  H13 SING N N 23 
A1BSD C10 H15 SING N N 24 
A1BSD N   H9  SING N N 25 
A1BSD C2  H   SING N N 26 
A1BSD C3  H6  SING N N 27 
A1BSD C3  H7  SING N N 28 
A1BSD C3  H8  SING N N 29 
A1BSD C1  H5  SING N N 30 
A1BSD C1  H4  SING N N 31 
A1BSD C   H1  SING N N 32 
A1BSD C   H2  SING N N 33 
A1BSD C   H3  SING N N 34 
A1BSD C11 H16 SING N N 35 
A1BSD C9  H14 SING N N 36 
# 
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 
A1BSD SMILES           ACDLabs              14.52   "CC(COC)NC(=O)c1nn(C)c2ccccc21"                                                                       
A1BSD InChI            InChI                1.06    "InChI=1S/C13H17N3O2/c1-9(8-18-3)14-13(17)12-10-6-4-5-7-11(10)16(2)15-12/h4-7,9H,8H2,1-3H3,(H,14,17)" 
A1BSD InChIKey         InChI                1.06    UFYNWTYMVOYUIH-UHFFFAOYSA-N                                                                           
A1BSD SMILES_CANONICAL CACTVS               3.385   "COC[C@H](C)NC(=O)c1nn(C)c2ccccc12"                                                                   
A1BSD SMILES           CACTVS               3.385   "COC[CH](C)NC(=O)c1nn(C)c2ccccc12"                                                                    
A1BSD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](COC)NC(=O)c1c2ccccc2n(n1)C"                                                                  
A1BSD SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(COC)NC(=O)c1c2ccccc2n(n1)C"                                                                       
# 
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 
A1BSD "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(2R)-1-methoxypropan-2-yl]-1-methyl-1H-indazole-3-carboxamide"    
A1BSD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(2~{S})-1-methoxypropan-2-yl]-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 
A1BSD "Create component" 2025-01-14 RCSB 
A1BSD "Initial release"  2025-02-26 RCSB 
# 
