data_A1BSQ
# 
_chem_comp.id                                    A1BSQ 
_chem_comp.name                                  "1-methyl-N-[(3R)-oxolan-3-yl]-1H-indazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_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                        245.277 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSQ 
_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        7HUK 
_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 
A1BSQ N1  N1  N 0 1 Y N N N N N 9.435  12.382 22.119 0.781  1.409  0.131  N1  A1BSQ 1  
A1BSQ C4  C1  C 0 1 N N N N N N 11.928 16.315 20.482 -4.203 0.338  1.113  C4  A1BSQ 2  
A1BSQ C5  C2  C 0 1 N N N N N N 12.274 16.054 19.062 -4.966 0.836  -0.131 C5  A1BSQ 3  
A1BSQ C6  C3  C 0 1 N N N N N N 9.982  16.419 19.067 -3.697 -0.962 -0.851 C6  A1BSQ 4  
A1BSQ C7  C4  C 0 1 Y N N N N N 7.837  13.117 23.580 1.927  -0.503 0.041  C7  A1BSQ 5  
A1BSQ C8  C5  C 0 1 Y N N N N N 6.935  13.803 24.397 2.424  -1.802 0.007  C8  A1BSQ 6  
A1BSQ C10 C6  C 0 1 Y N N N N N 6.085  11.687 25.216 4.642  -0.933 -0.221 C10 A1BSQ 7  
A1BSQ O   O1  O 0 1 N N N N N N 8.879  15.854 22.756 -0.717 -1.816 0.317  O   A1BSQ 8  
A1BSQ C2  C7  C 0 1 N N N N N N 9.281  14.829 22.170 -0.690 -0.600 0.300  C2  A1BSQ 9  
A1BSQ N2  N2  N 0 1 N N N N N N 10.031 14.882 21.068 -1.836 0.101  0.405  N2  A1BSQ 10 
A1BSQ C3  C8  C 0 1 N N S N N N 10.445 16.169 20.505 -3.115 -0.601 0.540  C3  A1BSQ 11 
A1BSQ O1  O2  O 0 1 N N N N N N 11.112 16.027 18.239 -4.324 0.264  -1.283 O1  A1BSQ 12 
A1BSQ C1  C9  C 0 1 Y N N N N N 8.863  13.474 22.637 0.596  0.107  0.164  C1  A1BSQ 13 
A1BSQ C12 C10 C 0 1 Y N N N N N 7.835  11.712 23.588 2.806  0.594  -0.059 C12 A1BSQ 14 
A1BSQ N   N3  N 0 1 Y N N N N N 8.788  11.310 22.699 2.021  1.715  0.005  N   A1BSQ 15 
A1BSQ C   C11 C 0 1 N N N N N N 9.228  9.952  22.406 2.532  3.087  -0.061 C   A1BSQ 16 
A1BSQ C11 C12 C 0 1 Y N N N N N 6.974  10.987 24.404 4.171  0.361  -0.190 C11 A1BSQ 17 
A1BSQ C9  C13 C 0 1 Y N N N N N 6.060  13.084 25.200 3.769  -2.009 -0.123 C9  A1BSQ 18 
A1BSQ H5  H1  H 0 1 N N N N N N 12.229 17.330 20.781 -3.746 1.176  1.640  H5  A1BSQ 19 
A1BSQ H6  H2  H 0 1 N N N N N N 12.407 15.580 21.146 -4.872 -0.210 1.776  H6  A1BSQ 20 
A1BSQ H7  H3  H 0 1 N N N N N N 12.946 16.849 18.706 -6.004 0.507  -0.085 H7  A1BSQ 21 
A1BSQ H8  H4  H 0 1 N N N N N N 12.785 15.082 18.991 -4.921 1.923  -0.183 H8  A1BSQ 22 
A1BSQ H9  H5  H 0 1 N N N N N N 9.742  17.482 18.917 -2.900 -1.249 -1.538 H9  A1BSQ 23 
A1BSQ H10 H6  H 0 1 N N N N N N 9.099  15.807 18.832 -4.432 -1.762 -0.763 H10 A1BSQ 24 
A1BSQ H11 H7  H 0 1 N N N N N N 6.919  14.883 24.404 1.751  -2.643 0.084  H11 A1BSQ 25 
A1BSQ H13 H8  H 0 1 N N N N N N 5.410  11.146 25.863 5.702  -1.113 -0.323 H13 A1BSQ 26 
A1BSQ H4  H9  H 0 1 N N N N N N 10.314 14.033 20.621 -1.815 1.071  0.391  H4  A1BSQ 27 
A1BSQ H   H10 H 0 1 N N N N N N 10.032 16.973 21.132 -3.004 -1.492 1.158  H   A1BSQ 28 
A1BSQ H2  H11 H 0 1 N N N N N N 10.079 9.984  21.710 2.759  3.439  0.945  H2  A1BSQ 29 
A1BSQ H1  H12 H 0 1 N N N N N N 9.536  9.457  23.339 3.438  3.109  -0.668 H1  A1BSQ 30 
A1BSQ H3  H13 H 0 1 N N N N N N 8.401  9.390  21.948 1.778  3.734  -0.511 H3  A1BSQ 31 
A1BSQ H14 H14 H 0 1 N N N N N N 6.994  9.907  24.408 4.858  1.191  -0.266 H14 A1BSQ 32 
A1BSQ H12 H15 H 0 1 N N N N N N 5.351  13.611 25.821 4.156  -3.017 -0.149 H12 A1BSQ 33 
# 
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 
A1BSQ C   N   SING N N 1  
A1BSQ N   N1  SING Y N 2  
A1BSQ N1  C1  DOUB Y N 3  
A1BSQ C1  C2  SING N N 4  
A1BSQ C2  O   DOUB N N 5  
A1BSQ N2  C2  SING N N 6  
A1BSQ C3  N2  SING N N 7  
A1BSQ C3  C4  SING N N 8  
A1BSQ C4  C5  SING N N 9  
A1BSQ C5  O1  SING N N 10 
A1BSQ O1  C6  SING N N 11 
A1BSQ C6  C3  SING N N 12 
A1BSQ C7  C1  SING Y N 13 
A1BSQ C7  C8  DOUB Y N 14 
A1BSQ C8  C9  SING Y N 15 
A1BSQ C9  C10 DOUB Y N 16 
A1BSQ C10 C11 SING Y N 17 
A1BSQ C11 C12 DOUB Y N 18 
A1BSQ C12 C7  SING Y N 19 
A1BSQ N   C12 SING Y N 20 
A1BSQ C4  H5  SING N N 21 
A1BSQ C4  H6  SING N N 22 
A1BSQ C5  H7  SING N N 23 
A1BSQ C5  H8  SING N N 24 
A1BSQ C6  H9  SING N N 25 
A1BSQ C6  H10 SING N N 26 
A1BSQ C8  H11 SING N N 27 
A1BSQ C10 H13 SING N N 28 
A1BSQ N2  H4  SING N N 29 
A1BSQ C3  H   SING N N 30 
A1BSQ C   H2  SING N N 31 
A1BSQ C   H1  SING N N 32 
A1BSQ C   H3  SING N N 33 
A1BSQ C11 H14 SING N N 34 
A1BSQ C9  H12 SING N N 35 
# 
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 
A1BSQ SMILES           ACDLabs              14.52   "O=C(NC1CCOC1)c1nn(C)c2ccccc12"                                                                                   
A1BSQ InChI            InChI                1.06    "InChI=1S/C13H15N3O2/c1-16-11-5-3-2-4-10(11)12(15-16)13(17)14-9-6-7-18-8-9/h2-5,9H,6-8H2,1H3,(H,14,17)/t9-/m1/s1" 
A1BSQ InChIKey         InChI                1.06    OUXJTKZWAHXWFL-SECBINFHSA-N                                                                                       
A1BSQ SMILES_CANONICAL CACTVS               3.385   "Cn1nc(C(=O)N[C@H]2CCOC2)c3ccccc13"                                                                               
A1BSQ SMILES           CACTVS               3.385   "Cn1nc(C(=O)N[CH]2CCOC2)c3ccccc13"                                                                                
A1BSQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)C(=O)N[C@H]3CCOC3"                                                                               
A1BSQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)C(=O)NC3CCOC3"                                                                                   
# 
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 
A1BSQ "SYSTEMATIC NAME" ACDLabs              14.52   "1-methyl-N-[(3R)-oxolan-3-yl]-1H-indazole-3-carboxamide"   
A1BSQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-methyl-~{N}-[(3~{S})-oxolan-3-yl]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 
A1BSQ "Create component" 2025-01-15 RCSB 
A1BSQ "Initial release"  2025-02-26 RCSB 
# 
