data_A1BPA
# 
_chem_comp.id                                    A1BPA 
_chem_comp.name                                  "1,3-dimethyl-N-[2-(1,3-oxazol-4-yl)ethyl]-1H-indazole-6-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                     2025-01-10 
_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                     A1BPA 
_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        7HV6 
_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 
A1BPA N1  N1  N 0 1 Y N N N N N 10.537 9.667  23.183 4.675  1.167  -0.077 N1  A1BPA 1  
A1BPA N3  N2  N 0 1 Y N N N N N 12.176 16.635 19.887 -5.634 0.444  0.878  N3  A1BPA 2  
A1BPA C4  C1  C 0 1 Y N N N N N 11.660 11.873 22.837 2.141  1.023  -0.063 C4  A1BPA 3  
A1BPA C5  C2  C 0 1 Y N N N N N 11.659 13.191 23.291 1.085  0.120  -0.009 C5  A1BPA 4  
A1BPA C6  C3  C 0 1 N N N N N N 12.752 14.101 22.838 -0.307 0.612  -0.034 C6  A1BPA 5  
A1BPA C7  C4  C 0 1 N N N N N N 14.151 14.900 21.017 -2.713 0.228  -0.007 C7  A1BPA 6  
A1BPA C8  C5  C 0 1 N N N N N N 14.042 14.984 19.504 -3.676 -0.960 0.063  C8  A1BPA 7  
A1BPA C10 C6  C 0 1 Y N N N N N 11.984 15.412 18.043 -6.053 -0.828 -0.829 C10 A1BPA 8  
A1BPA C13 C7  C 0 1 Y N N N N N 9.769  12.730 24.738 2.614  -1.727 0.092  C13 A1BPA 9  
A1BPA O   O1  O 0 1 N N N N N N 13.229 14.937 23.604 -0.528 1.806  -0.101 O   A1BPA 10 
A1BPA C12 C8  C 0 1 Y N N N N N 10.709 13.610 24.227 1.337  -1.258 0.068  C12 A1BPA 11 
A1BPA C14 C9  C 0 1 Y N N N N N 9.784  11.395 24.340 3.692  -0.831 0.039  C14 A1BPA 12 
A1BPA C3  C10 C 0 1 Y N N N N N 10.730 10.995 23.378 3.448  0.554  -0.039 C3  A1BPA 13 
A1BPA C2  C11 C 0 1 N N N N N N 11.324 8.763  22.356 4.915  2.610  -0.159 C2  A1BPA 14 
A1BPA N   N3  N 0 1 Y N N N N N 9.508  9.180  23.951 5.659  0.172  -0.017 N   A1BPA 15 
A1BPA C1  C12 C 0 1 Y N N N N N 9.059  10.201 24.655 5.097  -1.000 0.054  C1  A1BPA 16 
A1BPA C   C13 C 0 1 N N N N N N 7.939  10.019 25.650 5.822  -2.318 0.134  C   A1BPA 17 
A1BPA N2  N4  N 0 1 N N N N N N 13.173 13.967 21.575 -1.332 -0.261 0.018  N2  A1BPA 18 
A1BPA C9  C14 C 0 1 Y N N N N N 12.765 15.642 19.108 -5.096 -0.457 0.038  C9  A1BPA 19 
A1BPA C11 C15 C 0 1 Y N N N N N 11.087 16.910 19.266 -6.881 0.629  0.550  C11 A1BPA 20 
A1BPA O1  O2  O 0 1 Y N N N N N 10.888 16.217 18.123 -7.168 -0.146 -0.504 O1  A1BPA 21 
A1BPA H6  H1  H 0 1 N N N N N N 12.364 11.544 22.086 1.945  2.084  -0.123 H6  A1BPA 22 
A1BPA H8  H2  H 0 1 N N N N N N 13.976 15.899 21.444 -2.886 0.782  -0.929 H8  A1BPA 23 
A1BPA H9  H3  H 0 1 N N N N N N 15.162 14.559 21.284 -2.882 0.883  0.848  H9  A1BPA 24 
A1BPA H10 H4  H 0 1 N N N N N N 14.887 15.569 19.112 -3.507 -1.615 -0.791 H10 A1BPA 25 
A1BPA H11 H5  H 0 1 N N N N N N 14.072 13.969 19.082 -3.503 -1.514 0.986  H11 A1BPA 26 
A1BPA H12 H6  H 0 1 N N N N N N 12.190 14.705 17.252 -5.948 -1.540 -1.634 H12 A1BPA 27 
A1BPA H15 H7  H 0 1 N N N N N N 9.027  13.077 25.442 2.798  -2.790 0.152  H15 A1BPA 28 
A1BPA H14 H8  H 0 1 N N N N N N 10.708 14.638 24.558 0.511  -1.952 0.110  H14 A1BPA 29 
A1BPA H4  H9  H 0 1 N N N N N N 10.949 7.736  22.476 4.977  3.026  0.846  H4  A1BPA 30 
A1BPA H5  H10 H 0 1 N N N N N N 11.239 9.063  21.301 5.851  2.793  -0.687 H5  A1BPA 31 
A1BPA H3  H11 H 0 1 N N N N N N 12.379 8.807  22.666 4.095  3.084  -0.699 H3  A1BPA 32 
A1BPA H   H12 H 0 1 N N N N N N 7.619  8.966  25.655 5.998  -2.573 1.179  H   A1BPA 33 
A1BPA H1  H13 H 0 1 N N N N N N 8.291  10.300 26.654 5.217  -3.095 -0.332 H1  A1BPA 34 
A1BPA H2  H14 H 0 1 N N N N N N 7.090  10.659 25.367 6.777  -2.240 -0.386 H2  A1BPA 35 
A1BPA H7  H15 H 0 1 N N N N N N 12.816 13.224 21.009 -1.156 -1.213 0.072  H7  A1BPA 36 
A1BPA H13 H16 H 0 1 N N N N N N 10.381 17.642 19.630 -7.570 1.297  1.046  H13 A1BPA 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 
A1BPA C   C1  SING N N 1  
A1BPA C1  N   DOUB Y N 2  
A1BPA N   N1  SING Y N 3  
A1BPA C2  N1  SING N N 4  
A1BPA N1  C3  SING Y N 5  
A1BPA C3  C4  DOUB Y N 6  
A1BPA C4  C5  SING Y N 7  
A1BPA C5  C6  SING N N 8  
A1BPA C6  O   DOUB N N 9  
A1BPA N2  C6  SING N N 10 
A1BPA C7  N2  SING N N 11 
A1BPA C8  C7  SING N N 12 
A1BPA C9  C8  SING N N 13 
A1BPA C9  C10 DOUB Y N 14 
A1BPA C10 O1  SING Y N 15 
A1BPA O1  C11 SING Y N 16 
A1BPA C11 N3  DOUB Y N 17 
A1BPA N3  C9  SING Y N 18 
A1BPA C12 C5  DOUB Y N 19 
A1BPA C13 C12 SING Y N 20 
A1BPA C14 C13 DOUB Y N 21 
A1BPA C1  C14 SING Y N 22 
A1BPA C3  C14 SING Y N 23 
A1BPA C4  H6  SING N N 24 
A1BPA C7  H8  SING N N 25 
A1BPA C7  H9  SING N N 26 
A1BPA C8  H10 SING N N 27 
A1BPA C8  H11 SING N N 28 
A1BPA C10 H12 SING N N 29 
A1BPA C13 H15 SING N N 30 
A1BPA C12 H14 SING N N 31 
A1BPA C2  H4  SING N N 32 
A1BPA C2  H5  SING N N 33 
A1BPA C2  H3  SING N N 34 
A1BPA C   H   SING N N 35 
A1BPA C   H1  SING N N 36 
A1BPA C   H2  SING N N 37 
A1BPA N2  H7  SING N N 38 
A1BPA C11 H13 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 
A1BPA SMILES           ACDLabs              14.52   "Cc1nn(C)c2cc(ccc12)C(=O)NCCc1cocn1"                                                                                  
A1BPA InChI            InChI                1.06    "InChI=1S/C15H16N4O2/c1-10-13-4-3-11(7-14(13)19(2)18-10)15(20)16-6-5-12-8-21-9-17-12/h3-4,7-9H,5-6H2,1-2H3,(H,16,20)" 
A1BPA InChIKey         InChI                1.06    LIYDFYCGCLXSCX-UHFFFAOYSA-N                                                                                           
A1BPA SMILES_CANONICAL CACTVS               3.385   "Cn1nc(C)c2ccc(cc12)C(=O)NCCc3cocn3"                                                                                  
A1BPA SMILES           CACTVS               3.385   "Cn1nc(C)c2ccc(cc12)C(=O)NCCc3cocn3"                                                                                  
A1BPA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c2ccc(cc2n(n1)C)C(=O)NCCc3cocn3"                                                                                  
A1BPA SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c2ccc(cc2n(n1)C)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 
A1BPA "SYSTEMATIC NAME" ACDLabs              14.52   "1,3-dimethyl-N-[2-(1,3-oxazol-4-yl)ethyl]-1H-indazole-6-carboxamide" 
A1BPA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1,3-dimethyl-~{N}-[2-(1,3-oxazol-4-yl)ethyl]indazole-6-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 
A1BPA "Create component" 2025-01-10 RCSB 
A1BPA "Initial release"  2025-02-26 RCSB 
# 
