data_A1BQ2
# 
_chem_comp.id                                    A1BQ2 
_chem_comp.name                                  "1-methyl-N-[2-(1,3-oxazol-4-yl)ethyl]-1H-indazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 N4 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                    2025-02-07 
_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                        270.287 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQ2 
_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        7HZP 
_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 
A1BQ2 N1  N1  N 0 1 Y N N N N N 11.605 11.231 22.566 1.907  1.458  -0.074 N1  A1BQ2 1  
A1BQ2 N3  N2  N 0 1 Y N N N N N 11.812 16.896 20.326 -5.085 -0.577 -0.875 N3  A1BQ2 2  
A1BQ2 C4  C1  C 0 1 N N N N N N 13.675 15.208 20.257 -3.220 0.949  -0.061 C4  A1BQ2 3  
A1BQ2 C5  C2  C 0 1 Y N N N N N 12.463 15.864 19.676 -4.604 0.354  -0.032 C5  A1BQ2 4  
A1BQ2 C6  C3  C 0 1 Y N N N N N 11.839 15.626 18.515 -5.581 0.660  0.838  C6  A1BQ2 5  
A1BQ2 C7  C4  C 0 1 Y N N N N N 10.847 17.199 19.539 -6.317 -0.844 -0.543 C7  A1BQ2 6  
A1BQ2 C8  C5  C 0 1 Y N N N N N 10.243 11.964 24.242 2.872  -0.551 0.035  C8  A1BQ2 7  
A1BQ2 C10 C6  C 0 1 Y N N N N N 8.660  11.932 26.040 4.571  -2.222 0.128  C10 A1BQ2 8  
A1BQ2 C13 C7  C 0 1 Y N N N N N 10.023 10.593 24.057 3.855  0.456  -0.016 C13 A1BQ2 9  
A1BQ2 N   N3  N 0 1 Y N N N N N 10.840 10.198 23.040 3.177  1.645  -0.081 N   A1BQ2 10 
A1BQ2 C   C8  C 0 1 N N N N N N 10.957 8.879  22.446 3.818  2.961  -0.150 C   A1BQ2 11 
A1BQ2 O   O1  O 0 1 N N N N N N 11.917 14.479 23.986 0.101  -1.607 0.085  O   A1BQ2 12 
A1BQ2 C1  C9  C 0 1 Y N N N N N 11.258 12.299 23.287 1.598  0.181  -0.007 C1  A1BQ2 13 
A1BQ2 C11 C10 C 0 1 Y N N N N N 8.461  10.571 25.853 5.546  -1.234 0.078  C11 A1BQ2 14 
A1BQ2 C12 C11 C 0 1 Y N N N N N 9.140  9.882  24.857 5.199  0.096  0.006  C12 A1BQ2 15 
A1BQ2 C2  C12 C 0 1 N N N N N N 11.952 13.622 23.103 0.244  -0.401 0.021  C2  A1BQ2 16 
A1BQ2 C3  C13 C 0 1 N N N N N N 13.522 14.881 21.726 -2.182 -0.174 0.002  C3  A1BQ2 17 
A1BQ2 C9  C14 C 0 1 Y N N N N N 9.542  12.637 25.238 3.245  -1.890 0.107  C9  A1BQ2 18 
A1BQ2 N2  N4  N 0 1 N N N N N N 12.599 13.779 21.949 -0.836 0.404  -0.025 N2  A1BQ2 19 
A1BQ2 O1  O2  O 0 1 Y N N N N N 10.781 16.480 18.398 -6.650 -0.093 0.515  O1  A1BQ2 20 
A1BQ2 H6  H1  H 0 1 N N N N N N 14.533 15.886 20.136 -3.087 1.516  -0.982 H6  A1BQ2 21 
A1BQ2 H7  H2  H 0 1 N N N N N N 13.866 14.274 19.708 -3.091 1.611  0.795  H7  A1BQ2 22 
A1BQ2 H8  H3  H 0 1 N N N N N N 12.126 14.880 17.789 -5.519 1.374  1.646  H8  A1BQ2 23 
A1BQ2 H9  H4  H 0 1 N N N N N N 10.135 17.977 19.773 -6.962 -1.554 -1.039 H9  A1BQ2 24 
A1BQ2 H11 H5  H 0 1 N N N N N N 8.120  12.448 26.821 4.862  -3.260 0.184  H11 A1BQ2 25 
A1BQ2 H1  H6  H 0 1 N N N N N N 11.703 8.905  21.638 3.975  3.342  0.859  H1  A1BQ2 26 
A1BQ2 H   H7  H 0 1 N N N N N N 11.274 8.158  23.214 4.779  2.871  -0.658 H   A1BQ2 27 
A1BQ2 H2  H8  H 0 1 N N N N N N 9.983  8.574  22.036 3.178  3.648  -0.703 H2  A1BQ2 28 
A1BQ2 H12 H9  H 0 1 N N N N N N 7.769  10.041 26.491 6.590  -1.513 0.096  H12 A1BQ2 29 
A1BQ2 H13 H10 H 0 1 N N N N N N 8.985  8.823  24.709 5.965  0.856  -0.033 H13 A1BQ2 30 
A1BQ2 H5  H11 H 0 1 N N N N N N 13.144 15.771 22.250 -2.315 -0.741 0.924  H5  A1BQ2 31 
A1BQ2 H4  H12 H 0 1 N N N N N N 14.507 14.607 22.133 -2.310 -0.836 -0.854 H4  A1BQ2 32 
A1BQ2 H10 H13 H 0 1 N N N N N N 9.684  13.698 25.384 2.491  -2.662 0.147  H10 A1BQ2 33 
A1BQ2 H3  H14 H 0 1 N N N N N N 12.445 13.119 21.214 -0.722 1.366  -0.076 H3  A1BQ2 34 
# 
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 
A1BQ2 C   N   SING N N 1  
A1BQ2 N   N1  SING Y N 2  
A1BQ2 N1  C1  DOUB Y N 3  
A1BQ2 C1  C2  SING N N 4  
A1BQ2 C2  O   DOUB N N 5  
A1BQ2 N2  C2  SING N N 6  
A1BQ2 C3  N2  SING N N 7  
A1BQ2 C4  C3  SING N N 8  
A1BQ2 C5  C4  SING N N 9  
A1BQ2 C5  C6  DOUB Y N 10 
A1BQ2 C6  O1  SING Y N 11 
A1BQ2 O1  C7  SING Y N 12 
A1BQ2 C7  N3  DOUB Y N 13 
A1BQ2 N3  C5  SING Y N 14 
A1BQ2 C8  C1  SING Y N 15 
A1BQ2 C8  C9  DOUB Y N 16 
A1BQ2 C9  C10 SING Y N 17 
A1BQ2 C10 C11 DOUB Y N 18 
A1BQ2 C11 C12 SING Y N 19 
A1BQ2 C12 C13 DOUB Y N 20 
A1BQ2 C13 C8  SING Y N 21 
A1BQ2 N   C13 SING Y N 22 
A1BQ2 C4  H6  SING N N 23 
A1BQ2 C4  H7  SING N N 24 
A1BQ2 C6  H8  SING N N 25 
A1BQ2 C7  H9  SING N N 26 
A1BQ2 C10 H11 SING N N 27 
A1BQ2 C   H1  SING N N 28 
A1BQ2 C   H   SING N N 29 
A1BQ2 C   H2  SING N N 30 
A1BQ2 C11 H12 SING N N 31 
A1BQ2 C12 H13 SING N N 32 
A1BQ2 C3  H5  SING N N 33 
A1BQ2 C3  H4  SING N N 34 
A1BQ2 C9  H10 SING N N 35 
A1BQ2 N2  H3  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 
A1BQ2 SMILES           ACDLabs              14.52   "Cn1nc(C(=O)NCCc2cocn2)c2ccccc21"                                                                                
A1BQ2 InChI            InChI                1.06    "InChI=1S/C14H14N4O2/c1-18-12-5-3-2-4-11(12)13(17-18)14(19)15-7-6-10-8-20-9-16-10/h2-5,8-9H,6-7H2,1H3,(H,15,19)" 
A1BQ2 InChIKey         InChI                1.06    ONGQCMNCDUWDOR-UHFFFAOYSA-N                                                                                      
A1BQ2 SMILES_CANONICAL CACTVS               3.385   "Cn1nc(C(=O)NCCc2cocn2)c3ccccc13"                                                                                
A1BQ2 SMILES           CACTVS               3.385   "Cn1nc(C(=O)NCCc2cocn2)c3ccccc13"                                                                                
A1BQ2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)C(=O)NCCc3cocn3"                                                                                
A1BQ2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)C(=O)NCCc3cocn3"                                                                                
# 
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 
A1BQ2 "SYSTEMATIC NAME" ACDLabs              14.52   "1-methyl-N-[2-(1,3-oxazol-4-yl)ethyl]-1H-indazole-3-carboxamide" 
A1BQ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-methyl-~{N}-[2-(1,3-oxazol-4-yl)ethyl]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 
A1BQ2 "Create component" 2025-01-14 RCSB 
A1BQ2 "Initial release"  2025-02-12 RCSB 
# 
