data_A1BRU
# 
_chem_comp.id                                    A1BRU 
_chem_comp.name                                  "1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-indazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 N4 O S" 
_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                        286.352 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRU 
_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        7HV3 
_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 
A1BRU N1  N1  N 0 1 Y N N N N N 11.040 10.772 23.153 2.320  1.459  -0.085 N1  A1BRU 1  
A1BRU N3  N2  N 0 1 Y N N N N N 11.980 14.605 19.211 -4.603 -0.501 -0.955 N3  A1BRU 2  
A1BRU C4  C1  C 0 1 N N N N N N 12.842 14.920 21.548 -2.811 0.996  -0.115 C4  A1BRU 3  
A1BRU C5  C2  C 0 1 Y N N N N N 11.860 15.212 20.456 -4.201 0.414  -0.095 C5  A1BRU 4  
A1BRU C6  C3  C 0 1 Y N N N N N 10.731 15.950 20.604 -5.128 0.784  0.794  C6  A1BRU 5  
A1BRU C7  C4  C 0 1 Y N N N N N 10.937 14.850 18.484 -5.817 -0.923 -0.839 C7  A1BRU 6  
A1BRU C8  C5  C 0 1 Y N N N N N 9.553  11.386 24.774 3.265  -0.557 0.047  C8  A1BRU 7  
A1BRU C10 C6  C 0 1 Y N N N N N 7.816  11.234 26.427 4.949  -2.242 0.169  C10 A1BRU 8  
A1BRU C13 C7  C 0 1 Y N N N N N 9.361  10.029 24.490 4.258  0.441  -0.002 C13 A1BRU 9  
A1BRU O   O1  O 0 1 N N N N N N 10.879 14.072 24.564 0.485  -1.588 0.078  O   A1BRU 10 
A1BRU C2  C8  C 0 1 N N N N N N 11.329 13.136 23.907 0.640  -0.384 0.007  C2  A1BRU 11 
A1BRU C1  C9  C 0 1 Y N N N N N 10.630 11.790 23.912 1.999  0.185  -0.012 C1  A1BRU 12 
A1BRU C12 C10 C 0 1 Y N N N N N 8.426  9.266  25.176 5.598  0.069  0.036  C12 A1BRU 13 
A1BRU C11 C11 C 0 1 Y N N N N N 7.655  9.886  26.148 5.933  -1.264 0.121  C11 A1BRU 14 
A1BRU C9  C12 C 0 1 Y N N N N N 8.762  11.990 25.747 3.626  -1.898 0.132  C9  A1BRU 15 
A1BRU N   N3  N 0 1 Y N N N N N 10.263 9.697  23.522 3.591  1.636  -0.081 N   A1BRU 16 
A1BRU C   C13 C 0 1 N N N N N N 10.516 8.387  22.943 4.245  2.945  -0.153 C   A1BRU 17 
A1BRU N2  N4  N 0 1 N N N N N N 12.505 13.187 23.279 -0.433 0.431  -0.054 N2  A1BRU 18 
A1BRU C3  C14 C 0 1 N N N N N N 12.640 13.448 21.856 -1.784 -0.135 -0.035 C3  A1BRU 19 
A1BRU S   S1  S 0 1 Y N N N N N 9.753  15.842 19.206 -6.595 -0.134 0.463  S   A1BRU 20 
A1BRU H6  H1  H 0 1 N N N N N N 12.632 15.535 22.435 -2.665 1.556  -1.039 H6  A1BRU 21 
A1BRU H7  H2  H 0 1 N N N N N N 13.871 15.108 21.207 -2.685 1.663  0.738  H7  A1BRU 22 
A1BRU H8  H3  H 0 1 N N N N N N 10.484 16.526 21.484 -4.999 1.515  1.578  H8  A1BRU 23 
A1BRU H9  H4  H 0 1 N N N N N N 10.824 14.452 17.486 -6.276 -1.667 -1.474 H9  A1BRU 24 
A1BRU H11 H5  H 0 1 N N N N N N 7.200  11.701 27.181 5.230  -3.282 0.235  H11 A1BRU 25 
A1BRU H13 H6  H 0 1 N N N N N N 8.302  8.215  24.958 6.372  0.822  -0.000 H13 A1BRU 26 
A1BRU H12 H7  H 0 1 N N N N N N 6.921  9.312  26.694 6.974  -1.551 0.151  H12 A1BRU 27 
A1BRU H10 H8  H 0 1 N N N N N N 8.883  13.039 25.972 2.865  -2.664 0.169  H10 A1BRU 28 
A1BRU H1  H9  H 0 1 N N N N N N 11.359 8.453  22.239 4.396  3.332  0.855  H1  A1BRU 29 
A1BRU H   H10 H 0 1 N N N N N N 10.762 7.674  23.743 5.209  2.843  -0.651 H   A1BRU 30 
A1BRU H2  H11 H 0 1 N N N N N N 9.618  8.043  22.409 3.616  3.634  -0.716 H2  A1BRU 31 
A1BRU H3  H12 H 0 1 N N N N N N 13.336 13.038 23.815 -0.310 1.391  -0.111 H3  A1BRU 32 
A1BRU H4  H13 H 0 1 N N N N N N 13.506 12.887 21.476 -1.931 -0.695 0.888  H4  A1BRU 33 
A1BRU H5  H14 H 0 1 N N N N N N 11.728 13.104 21.347 -1.911 -0.802 -0.888 H5  A1BRU 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 
A1BRU C   N   SING N N 1  
A1BRU N   N1  SING Y N 2  
A1BRU N1  C1  DOUB Y N 3  
A1BRU C1  C2  SING N N 4  
A1BRU C2  O   DOUB N N 5  
A1BRU N2  C2  SING N N 6  
A1BRU C3  N2  SING N N 7  
A1BRU C4  C3  SING N N 8  
A1BRU C5  C4  SING N N 9  
A1BRU C5  C6  DOUB Y N 10 
A1BRU C6  S   SING Y N 11 
A1BRU S   C7  SING Y N 12 
A1BRU C7  N3  DOUB Y N 13 
A1BRU N3  C5  SING Y N 14 
A1BRU C8  C1  SING Y N 15 
A1BRU C8  C9  DOUB Y N 16 
A1BRU C9  C10 SING Y N 17 
A1BRU C10 C11 DOUB Y N 18 
A1BRU C11 C12 SING Y N 19 
A1BRU C12 C13 DOUB Y N 20 
A1BRU C13 C8  SING Y N 21 
A1BRU N   C13 SING Y N 22 
A1BRU C4  H6  SING N N 23 
A1BRU C4  H7  SING N N 24 
A1BRU C6  H8  SING N N 25 
A1BRU C7  H9  SING N N 26 
A1BRU C10 H11 SING N N 27 
A1BRU C12 H13 SING N N 28 
A1BRU C11 H12 SING N N 29 
A1BRU C9  H10 SING N N 30 
A1BRU C   H1  SING N N 31 
A1BRU C   H   SING N N 32 
A1BRU C   H2  SING N N 33 
A1BRU N2  H3  SING N N 34 
A1BRU C3  H4  SING N N 35 
A1BRU C3  H5  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 
A1BRU SMILES           ACDLabs              14.52   "Cn1nc(C(=O)NCCc2cscn2)c2ccccc21"                                                                                
A1BRU InChI            InChI                1.06    "InChI=1S/C14H14N4OS/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)" 
A1BRU InChIKey         InChI                1.06    WLVBXUMLICFSSW-UHFFFAOYSA-N                                                                                      
A1BRU SMILES_CANONICAL CACTVS               3.385   "Cn1nc(C(=O)NCCc2cscn2)c3ccccc13"                                                                                
A1BRU SMILES           CACTVS               3.385   "Cn1nc(C(=O)NCCc2cscn2)c3ccccc13"                                                                                
A1BRU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)C(=O)NCCc3cscn3"                                                                                
A1BRU SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)C(=O)NCCc3cscn3"                                                                                
# 
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 
A1BRU "SYSTEMATIC NAME" ACDLabs              14.52   "1-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-indazole-3-carboxamide" 
A1BRU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-methyl-~{N}-[2-(1,3-thiazol-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 
A1BRU "Create component" 2025-01-14 RCSB 
A1BRU "Initial release"  2025-02-26 RCSB 
# 
