data_A1B02
# 
_chem_comp.id                                    A1B02 
_chem_comp.name                                  "N-(2-methyl-2H-indazol-7-yl)-2-(1,3-oxazol-4-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-18 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        256.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B02 
_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        7I30 
_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 
A1B02 N1  N1  N 0 1 N N N N N N 9.697  14.525 21.827 -0.013 0.649  0.511  N1  A1B02 1  
A1B02 N3  N2  N 0 1 Y N N N N N 9.087  11.745 22.312 2.990  1.311  0.017  N3  A1B02 2  
A1B02 C4  C1  C 0 1 Y N N N N N 6.959  14.617 24.359 1.738  -2.581 0.206  C4  A1B02 3  
A1B02 C5  C2  C 0 1 Y N N N N N 7.959  15.055 23.505 0.737  -1.626 0.376  C5  A1B02 4  
A1B02 C6  C3  C 0 1 Y N N N N N 8.717  14.144 22.768 1.008  -0.289 0.338  C6  A1B02 5  
A1B02 C7  C4  C 0 1 N N N N N N 10.612 15.502 21.942 -1.287 0.318  0.223  C7  A1B02 6  
A1B02 C8  C5  C 0 1 N N N N N N 11.472 15.721 20.719 -2.403 1.284  0.528  C8  A1B02 7  
A1B02 C10 C6  C 0 1 Y N N N N N 10.364 16.116 18.408 -4.798 0.511  0.896  C10 A1B02 8  
A1B02 O   O1  O 0 1 N N N N N N 10.736 16.201 22.935 -1.536 -0.756 -0.283 O   A1B02 9  
A1B02 C9  C7  C 0 1 Y N N N N N 10.658 16.425 19.676 -3.719 0.678  0.113  C9  A1B02 10 
A1B02 N2  N3  N 0 1 Y N N N N N 10.025 17.613 20.001 -4.026 0.207  -1.109 N2  A1B02 11 
A1B02 C11 C8  C 0 1 Y N N N N N 9.395  17.929 18.935 -5.250 -0.237 -1.090 C11 A1B02 12 
A1B02 O1  O2  O 0 1 Y N N N N N 9.540  17.076 17.899 -5.753 -0.062 0.139  O1  A1B02 13 
A1B02 C3  C9  C 0 1 Y N N N N N 6.705  13.265 24.506 3.034  -2.247 -0.007 C3  A1B02 14 
A1B02 C12 C10 C 0 1 Y N N N N N 8.461  12.769 22.928 2.384  0.144  0.112  C12 A1B02 15 
A1B02 C2  C11 C 0 1 Y N N N N N 7.462  12.325 23.805 3.417  -0.889 -0.065 C2  A1B02 16 
A1B02 C1  C12 C 0 1 Y N N N N N 7.512  10.889 23.713 4.609  -0.218 -0.259 C1  A1B02 17 
A1B02 N   N4  N 0 1 Y N N N N N 8.476  10.632 22.819 4.355  1.098  -0.211 N   A1B02 18 
A1B02 C   C13 C 0 1 N N N N N N 8.920  9.337  22.306 5.356  2.155  -0.373 C   A1B02 19 
A1B02 H7  H1  H 0 1 N N N N N N 9.712  14.006 20.972 0.195  1.536  0.843  H7  A1B02 20 
A1B02 H5  H2  H 0 1 N N N N N N 6.374  15.336 24.913 1.471  -3.627 0.245  H5  A1B02 21 
A1B02 H6  H3  H 0 1 N N N N N N 8.154  16.113 23.409 -0.279 -1.952 0.542  H6  A1B02 22 
A1B02 H8  H4  H 0 1 N N N N N N 12.344 16.337 20.985 -2.421 1.492  1.598  H8  A1B02 23 
A1B02 H9  H5  H 0 1 N N N N N N 11.814 14.751 20.329 -2.241 2.212  -0.020 H9  A1B02 24 
A1B02 H10 H6  H 0 1 N N N N N N 10.721 15.248 17.874 -4.881 0.781  1.939  H10 A1B02 25 
A1B02 H11 H7  H 0 1 N N N N N N 8.787  18.819 18.868 -5.773 -0.675 -1.928 H11 A1B02 26 
A1B02 H4  H8  H 0 1 N N N N N N 5.917  12.935 25.167 3.776  -3.021 -0.134 H4  A1B02 27 
A1B02 H3  H9  H 0 1 N N N N N N 6.904  10.174 24.248 5.575  -0.673 -0.421 H3  A1B02 28 
A1B02 H1  H10 H 0 1 N N N N N N 9.713  9.490  21.559 5.436  2.421  -1.426 H1  A1B02 29 
A1B02 H2  H11 H 0 1 N N N N N N 9.310  8.728  23.135 5.056  3.031  0.203  H2  A1B02 30 
A1B02 H   H12 H 0 1 N N N N N N 8.071  8.818  21.838 6.322  1.798  -0.014 H   A1B02 31 
# 
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 
A1B02 C   N   SING N N 1  
A1B02 N   C1  SING Y N 2  
A1B02 C1  C2  DOUB Y N 3  
A1B02 C2  C3  SING Y N 4  
A1B02 C3  C4  DOUB Y N 5  
A1B02 C4  C5  SING Y N 6  
A1B02 C5  C6  DOUB Y N 7  
A1B02 C6  N1  SING N N 8  
A1B02 N1  C7  SING N N 9  
A1B02 C7  O   DOUB N N 10 
A1B02 C8  C7  SING N N 11 
A1B02 C9  C8  SING N N 12 
A1B02 C9  C10 DOUB Y N 13 
A1B02 C10 O1  SING Y N 14 
A1B02 O1  C11 SING Y N 15 
A1B02 C11 N2  DOUB Y N 16 
A1B02 N2  C9  SING Y N 17 
A1B02 C12 C6  SING Y N 18 
A1B02 C2  C12 SING Y N 19 
A1B02 N3  C12 DOUB Y N 20 
A1B02 N   N3  SING Y N 21 
A1B02 N1  H7  SING N N 22 
A1B02 C4  H5  SING N N 23 
A1B02 C5  H6  SING N N 24 
A1B02 C8  H8  SING N N 25 
A1B02 C8  H9  SING N N 26 
A1B02 C10 H10 SING N N 27 
A1B02 C11 H11 SING N N 28 
A1B02 C3  H4  SING N N 29 
A1B02 C1  H3  SING N N 30 
A1B02 C   H1  SING N N 31 
A1B02 C   H2  SING N N 32 
A1B02 C   H   SING N N 33 
# 
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 
A1B02 SMILES           ACDLabs              14.52   "O=C(Nc1cccc2cn(C)nc21)Cc1cocn1"                                                                           
A1B02 InChI            InChI                1.06    "InChI=1S/C13H12N4O2/c1-17-6-9-3-2-4-11(13(9)16-17)15-12(18)5-10-7-19-8-14-10/h2-4,6-8H,5H2,1H3,(H,15,18)" 
A1B02 InChIKey         InChI                1.06    YEAWWZXWMQIDNB-UHFFFAOYSA-N                                                                                
A1B02 SMILES_CANONICAL CACTVS               3.385   "Cn1cc2cccc(NC(=O)Cc3cocn3)c2n1"                                                                           
A1B02 SMILES           CACTVS               3.385   "Cn1cc2cccc(NC(=O)Cc3cocn3)c2n1"                                                                           
A1B02 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc2cccc(c2n1)NC(=O)Cc3cocn3"                                                                           
A1B02 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc2cccc(c2n1)NC(=O)Cc3cocn3"                                                                           
# 
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 
A1B02 "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2-methyl-2H-indazol-7-yl)-2-(1,3-oxazol-4-yl)acetamide" 
A1B02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2-methylindazol-7-yl)-2-(1,3-oxazol-4-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B02 "Create component" 2025-03-18 RCSB 
A1B02 "Initial release"  2025-04-02 RCSB 
# 
