data_A1BP1
# 
_chem_comp.id                                    A1BP1 
_chem_comp.name                                  "1-methyl-N-[(2R)-1-(1,3-oxazol-4-yl)propan-2-yl]-1H-indazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_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                        284.313 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BP1 
_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        7HVT 
_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 
A1BP1 N1  N1  N 0 1 N N N N N N 10.205 14.829 21.910 1.181  -0.805 -0.778 N1  A1BP1 1  
A1BP1 N3  N2  N 0 1 Y N N N N N 8.604  11.211 23.028 -2.441 1.290  -1.140 N3  A1BP1 2  
A1BP1 C4  C1  C 0 1 Y N N N N N 10.451 16.278 18.528 4.837  0.637  0.769  C4  A1BP1 3  
A1BP1 C5  C2  C 0 1 Y N N N N N 9.379  18.043 19.074 3.308  2.137  1.119  C5  A1BP1 4  
A1BP1 C6  C3  C 0 1 N N N N N N 9.324  14.720 22.913 0.048  -1.056 -0.093 C6  A1BP1 5  
A1BP1 C7  C4  C 0 1 Y N N N N N 8.777  13.362 23.174 -1.152 -0.232 -0.327 C7  A1BP1 6  
A1BP1 C8  C5  C 0 1 N N N N N N 9.032  9.866  22.663 -2.867 2.420  -1.970 C8  A1BP1 7  
A1BP1 C10 C6  C 0 1 Y N N N N N 6.766  10.808 24.679 -4.569 0.790  0.170  C10 A1BP1 8  
A1BP1 C13 C7  C 0 1 Y N N N N N 6.857  13.604 24.959 -2.993 -1.208 1.307  C13 A1BP1 9  
A1BP1 O1  O1  O 0 1 N N N N N N 8.981  15.687 23.619 0.016  -1.961 0.719  O1  A1BP1 10 
A1BP1 C14 C8  C 0 1 Y N N N N N 7.715  12.965 24.064 -2.456 -0.368 0.336  C14 A1BP1 11 
A1BP1 C12 C9  C 0 1 Y N N N N N 5.967  12.841 25.705 -4.295 -1.052 1.691  C12 A1BP1 12 
A1BP1 C11 C10 C 0 1 Y N N N N N 5.930  11.458 25.579 -5.082 -0.056 1.129  C11 A1BP1 13 
A1BP1 C9  C11 C 0 1 Y N N N N N 7.645  11.570 23.928 -3.248 0.645  -0.239 C9  A1BP1 14 
A1BP1 N2  N3  N 0 1 Y N N N N N 9.286  12.303 22.541 -1.266 0.774  -1.167 N2  A1BP1 15 
A1BP1 C1  C12 C 0 1 N N S N N N 11.245 15.851 22.057 2.372  -1.628 -0.550 C1  A1BP1 16 
A1BP1 C   C13 C 0 1 N N N N N N 12.291 15.442 23.079 2.298  -2.885 -1.418 C   A1BP1 17 
A1BP1 C2  C14 C 0 1 N N N N N N 11.840 16.086 20.677 3.623  -0.827 -0.918 C2  A1BP1 18 
A1BP1 C3  C15 C 0 1 Y N N N N N 10.847 16.677 19.744 3.762  0.346  0.019  C3  A1BP1 19 
A1BP1 N   N4  N 0 1 Y N N N N N 10.147 17.838 20.082 2.832  1.288  0.254  N   A1BP1 20 
A1BP1 O   O2  O 0 1 Y N N N N N 9.512  17.158 18.061 4.548  1.759  1.457  O   A1BP1 21 
A1BP1 H8  H1  H 0 1 N N N N N N 10.156 14.243 21.102 1.207  -0.084 -1.426 H8  A1BP1 22 
A1BP1 H6  H2  H 0 1 N N N N N N 10.813 15.406 18.003 5.758  0.075  0.817  H6  A1BP1 23 
A1BP1 H7  H3  H 0 1 N N N N N N 8.677  18.863 19.038 2.789  3.004  1.502  H7  A1BP1 24 
A1BP1 H10 H4  H 0 1 N N N N N N 9.907  9.927  21.999 -2.673 3.353  -1.440 H10 A1BP1 25 
A1BP1 H9  H5  H 0 1 N N N N N N 9.300  9.307  23.572 -2.311 2.413  -2.907 H9  A1BP1 26 
A1BP1 H11 H6  H 0 1 N N N N N N 8.212  9.349  22.143 -3.933 2.336  -2.179 H11 A1BP1 27 
A1BP1 H12 H7  H 0 1 N N N N N N 6.731  9.734  24.568 -5.190 1.561  -0.262 H12 A1BP1 28 
A1BP1 H15 H8  H 0 1 N N N N N N 6.884  14.678 25.071 -2.387 -1.987 1.747  H15 A1BP1 29 
A1BP1 H14 H9  H 0 1 N N N N N N 5.294  13.331 26.393 -4.714 -1.703 2.445  H14 A1BP1 30 
A1BP1 H13 H10 H 0 1 N N N N N N 5.246  10.883 26.186 -6.108 0.058  1.446  H13 A1BP1 31 
A1BP1 H   H11 H 0 1 N N N N N N 10.780 16.788 22.396 2.420  -1.914 0.501  H   A1BP1 32 
A1BP1 H1  H12 H 0 1 N N N N N N 11.809 15.285 24.055 3.184  -3.497 -1.249 H1  A1BP1 33 
A1BP1 H2  H13 H 0 1 N N N N N N 12.775 14.509 22.755 1.407  -3.456 -1.156 H2  A1BP1 34 
A1BP1 H3  H14 H 0 1 N N N N N N 13.048 16.236 23.167 2.250  -2.599 -2.469 H3  A1BP1 35 
A1BP1 H4  H15 H 0 1 N N N N N N 12.695 16.772 20.769 4.501  -1.466 -0.833 H4  A1BP1 36 
A1BP1 H5  H16 H 0 1 N N N N N N 12.184 15.124 20.269 3.534  -0.465 -1.942 H5  A1BP1 37 
# 
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 
A1BP1 C   C1  SING N N 1  
A1BP1 C2  C1  SING N N 2  
A1BP1 C3  C2  SING N N 3  
A1BP1 C3  C4  DOUB Y N 4  
A1BP1 C4  O   SING Y N 5  
A1BP1 O   C5  SING Y N 6  
A1BP1 C5  N   DOUB Y N 7  
A1BP1 N   C3  SING Y N 8  
A1BP1 C1  N1  SING N N 9  
A1BP1 N1  C6  SING N N 10 
A1BP1 C6  O1  DOUB N N 11 
A1BP1 C7  C6  SING N N 12 
A1BP1 C7  N2  DOUB Y N 13 
A1BP1 N2  N3  SING Y N 14 
A1BP1 C8  N3  SING N N 15 
A1BP1 N3  C9  SING Y N 16 
A1BP1 C9  C10 DOUB Y N 17 
A1BP1 C10 C11 SING Y N 18 
A1BP1 C11 C12 DOUB Y N 19 
A1BP1 C12 C13 SING Y N 20 
A1BP1 C13 C14 DOUB Y N 21 
A1BP1 C14 C7  SING Y N 22 
A1BP1 C9  C14 SING Y N 23 
A1BP1 N1  H8  SING N N 24 
A1BP1 C4  H6  SING N N 25 
A1BP1 C5  H7  SING N N 26 
A1BP1 C8  H10 SING N N 27 
A1BP1 C8  H9  SING N N 28 
A1BP1 C8  H11 SING N N 29 
A1BP1 C10 H12 SING N N 30 
A1BP1 C13 H15 SING N N 31 
A1BP1 C12 H14 SING N N 32 
A1BP1 C11 H13 SING N N 33 
A1BP1 C1  H   SING N N 34 
A1BP1 C   H1  SING N N 35 
A1BP1 C   H2  SING N N 36 
A1BP1 C   H3  SING N N 37 
A1BP1 C2  H4  SING N N 38 
A1BP1 C2  H5  SING N N 39 
# 
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 
A1BP1 SMILES           ACDLabs              14.52   "Cn1nc(C(=O)NC(C)Cc2cocn2)c2ccccc21"                                                                                 
A1BP1 InChI            InChI                1.06    "InChI=1S/C15H16N4O2/c1-10(7-11-8-21-9-16-11)17-15(20)14-12-5-3-4-6-13(12)19(2)18-14/h3-6,8-10H,7H2,1-2H3,(H,17,20)" 
A1BP1 InChIKey         InChI                1.06    LQNOWDAJBFJAFM-UHFFFAOYSA-N                                                                                          
A1BP1 SMILES_CANONICAL CACTVS               3.385   "C[C@@H](Cc1cocn1)NC(=O)c2nn(C)c3ccccc23"                                                                            
A1BP1 SMILES           CACTVS               3.385   "C[CH](Cc1cocn1)NC(=O)c2nn(C)c3ccccc23"                                                                              
A1BP1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](Cc1cocn1)NC(=O)c2c3ccccc3n(n2)C"                                                                            
A1BP1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(Cc1cocn1)NC(=O)c2c3ccccc3n(n2)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 
A1BP1 "SYSTEMATIC NAME" ACDLabs              14.52   "1-methyl-N-[(2R)-1-(1,3-oxazol-4-yl)propan-2-yl]-1H-indazole-3-carboxamide"   
A1BP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-methyl-~{N}-[(2~{S})-1-(1,3-oxazol-4-yl)propan-2-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 
A1BP1 "Create component" 2025-01-13 RCSB 
A1BP1 "Initial release"  2025-02-26 RCSB 
# 
