data_A1BRJ
# 
_chem_comp.id                                    A1BRJ 
_chem_comp.name                                  "1-methyl-N-[2-(5-methyl-1,3-oxazol-4-yl)ethyl]-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                     2025-01-14 
_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                     A1BRJ 
_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        7HV1 
_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 
A1BRJ N1  N1  N 0 1 N N N N N N 11.769 13.191 22.580 0.590  0.389  0.159  N1  A1BRJ 1  
A1BRJ N3  N2  N 0 1 Y N N N N N 9.947  9.603  23.296 -3.417 1.643  0.047  N3  A1BRJ 2  
A1BRJ C4  C1  C 0 1 N N N N N N 12.975 14.814 21.131 2.974  0.927  0.266  C4  A1BRJ 3  
A1BRJ C5  C2  C 0 1 N N N N N N 12.682 14.331 22.550 1.934  -0.193 0.198  C5  A1BRJ 4  
A1BRJ C6  C3  C 0 1 N N N N N N 10.931 13.015 23.598 -0.491 -0.414 0.097  C6  A1BRJ 5  
A1BRJ C7  C4  C 0 1 Y N N N N N 10.263 11.705 23.659 -1.843 0.172  0.063  C7  A1BRJ 6  
A1BRJ C8  C5  C 0 1 N N N N N N 10.262 8.285  22.747 -4.055 2.962  0.055  C8  A1BRJ 7  
A1BRJ C10 C6  C 0 1 Y N N N N N 8.193  9.132  25.017 -5.440 0.098  -0.073 C10 A1BRJ 8  
A1BRJ C13 C7  C 0 1 Y N N N N N 8.456  11.889 25.550 -3.493 -1.895 -0.043 C13 A1BRJ 9  
A1BRJ O1  O1  O 0 1 N N N N N N 10.696 13.880 24.450 -0.350 -1.621 0.068  O1  A1BRJ 10 
A1BRJ C14 C8  C 0 1 Y N N N N N 9.231  11.282 24.551 -3.117 -0.557 0.002  C14 A1BRJ 11 
A1BRJ C12 C9  C 0 1 Y N N N N N 7.558  11.115 26.261 -4.818 -2.224 -0.109 C12 A1BRJ 12 
A1BRJ C11 C10 C 0 1 Y N N N N N 7.433  9.748  26.008 -5.791 -1.233 -0.122 C11 A1BRJ 13 
A1BRJ C9  C11 C 0 1 Y N N N N N 9.074  9.916  24.294 -4.097 0.455  -0.011 C9  A1BRJ 14 
A1BRJ N2  N3  N 0 1 Y N N N N N 10.680 10.691 22.895 -2.148 1.452  0.088  N2  A1BRJ 15 
A1BRJ C3  C12 C 0 1 Y N N N N N 11.804 15.454 20.434 4.356  0.328  0.306  C3  A1BRJ 16 
A1BRJ C1  C13 C 0 1 Y N N N N N 11.352 15.269 19.178 5.126  0.039  -0.756 C1  A1BRJ 17 
A1BRJ C   C14 C 0 1 N N N N N N 11.821 14.498 18.002 4.769  0.252  -2.205 C   A1BRJ 18 
A1BRJ N   N4  N 0 1 Y N N N N N 11.069 16.488 21.011 5.043  -0.008 1.412  N   A1BRJ 19 
A1BRJ C2  C15 C 0 1 Y N N N N N 10.211 16.803 20.120 6.198  -0.494 1.055  C2  A1BRJ 20 
A1BRJ O   O2  O 0 1 Y N N N N N 10.302 16.110 18.962 6.277  -0.477 -0.282 O   A1BRJ 21 
A1BRJ H8  H1  H 0 1 N N N N N N 11.774 12.535 21.826 0.478  1.352  0.181  H8  A1BRJ 22 
A1BRJ H5  H2  H 0 1 N N N N N N 13.299 13.949 20.534 2.879  1.564  -0.614 H5  A1BRJ 23 
A1BRJ H4  H3  H 0 1 N N N N N N 13.790 15.551 21.181 2.809  1.522  1.164  H4  A1BRJ 24 
A1BRJ H7  H4  H 0 1 N N N N N N 13.630 14.036 23.024 2.028  -0.830 1.077  H7  A1BRJ 25 
A1BRJ H6  H5  H 0 1 N N N N N N 12.231 15.158 23.117 2.099  -0.788 -0.701 H6  A1BRJ 26 
A1BRJ H10 H6  H 0 1 N N N N N N 11.102 8.372  22.043 -4.255 3.263  1.084  H10 A1BRJ 27 
A1BRJ H9  H7  H 0 1 N N N N N N 10.539 7.604  23.565 -3.392 3.689  -0.414 H9  A1BRJ 28 
A1BRJ H11 H8  H 0 1 N N N N N N 9.382  7.887  22.220 -4.993 2.915  -0.498 H11 A1BRJ 29 
A1BRJ H12 H9  H 0 1 N N N N N N 8.098  8.075  24.819 -6.205 0.861  -0.084 H12 A1BRJ 30 
A1BRJ H15 H10 H 0 1 N N N N N N 8.559  12.943 25.760 -2.741 -2.671 -0.035 H15 A1BRJ 31 
A1BRJ H14 H11 H 0 1 N N N N N N 6.945  11.574 27.022 -5.112 -3.263 -0.144 H14 A1BRJ 32 
A1BRJ H13 H12 H 0 1 N N N N N N 6.738  9.160  26.589 -6.834 -1.509 -0.170 H13 A1BRJ 33 
A1BRJ H   H13 H 0 1 N N N N N N 11.208 14.756 17.126 5.595  -0.079 -2.835 H   A1BRJ 34 
A1BRJ H1  H14 H 0 1 N N N N N N 12.874 14.744 17.798 3.875  -0.322 -2.447 H1  A1BRJ 35 
A1BRJ H2  H15 H 0 1 N N N N N N 11.730 13.422 18.209 4.580  1.311  -2.381 H2  A1BRJ 36 
A1BRJ H3  H16 H 0 1 N N N N N N 9.466  17.568 20.279 6.965  -0.849 1.726  H3  A1BRJ 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 
A1BRJ C   C1  SING N N 1  
A1BRJ C1  O   SING Y N 2  
A1BRJ O   C2  SING Y N 3  
A1BRJ C2  N   DOUB Y N 4  
A1BRJ N   C3  SING Y N 5  
A1BRJ C1  C3  DOUB Y N 6  
A1BRJ C3  C4  SING N N 7  
A1BRJ C4  C5  SING N N 8  
A1BRJ C5  N1  SING N N 9  
A1BRJ N1  C6  SING N N 10 
A1BRJ C6  O1  DOUB N N 11 
A1BRJ C7  C6  SING N N 12 
A1BRJ C7  N2  DOUB Y N 13 
A1BRJ N2  N3  SING Y N 14 
A1BRJ C8  N3  SING N N 15 
A1BRJ N3  C9  SING Y N 16 
A1BRJ C9  C10 DOUB Y N 17 
A1BRJ C10 C11 SING Y N 18 
A1BRJ C11 C12 DOUB Y N 19 
A1BRJ C12 C13 SING Y N 20 
A1BRJ C13 C14 DOUB Y N 21 
A1BRJ C14 C7  SING Y N 22 
A1BRJ C9  C14 SING Y N 23 
A1BRJ N1  H8  SING N N 24 
A1BRJ C4  H5  SING N N 25 
A1BRJ C4  H4  SING N N 26 
A1BRJ C5  H7  SING N N 27 
A1BRJ C5  H6  SING N N 28 
A1BRJ C8  H10 SING N N 29 
A1BRJ C8  H9  SING N N 30 
A1BRJ C8  H11 SING N N 31 
A1BRJ C10 H12 SING N N 32 
A1BRJ C13 H15 SING N N 33 
A1BRJ C12 H14 SING N N 34 
A1BRJ C11 H13 SING N N 35 
A1BRJ C   H   SING N N 36 
A1BRJ C   H1  SING N N 37 
A1BRJ C   H2  SING N N 38 
A1BRJ C2  H3  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 
A1BRJ SMILES           ACDLabs              14.52   "Cn1nc(C(=O)NCCc2ncoc2C)c2ccccc21"                                                                                  
A1BRJ InChI            InChI                1.06    "InChI=1S/C15H16N4O2/c1-10-12(17-9-21-10)7-8-16-15(20)14-11-5-3-4-6-13(11)19(2)18-14/h3-6,9H,7-8H2,1-2H3,(H,16,20)" 
A1BRJ InChIKey         InChI                1.06    JLNHRNVWTVJBTF-UHFFFAOYSA-N                                                                                         
A1BRJ SMILES_CANONICAL CACTVS               3.385   "Cn1nc(C(=O)NCCc2ncoc2C)c3ccccc13"                                                                                  
A1BRJ SMILES           CACTVS               3.385   "Cn1nc(C(=O)NCCc2ncoc2C)c3ccccc13"                                                                                  
A1BRJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(nco1)CCNC(=O)c2c3ccccc3n(n2)C"                                                                                
A1BRJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(nco1)CCNC(=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 
A1BRJ "SYSTEMATIC NAME" ACDLabs              14.52   "1-methyl-N-[2-(5-methyl-1,3-oxazol-4-yl)ethyl]-1H-indazole-3-carboxamide" 
A1BRJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-methyl-~{N}-[2-(5-methyl-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 
A1BRJ "Create component" 2025-01-14 RCSB 
A1BRJ "Initial release"  2025-02-26 RCSB 
# 
