data_A1BRH
# 
_chem_comp.id                                    A1BRH 
_chem_comp.name                                  "N-[(1H-imidazol-4-yl)methyl]-1-methyl-1H-indazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N5 O" 
_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                        255.275 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BRH 
_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        7HUF 
_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 
A1BRH N1  N1  N 0 1 Y N N N N N 11.938 11.327 22.930 1.000  1.273  -0.012 N1  A1BRH 1  
A1BRH N3  N2  N 0 1 Y N N N N N 12.011 15.927 18.330 -5.613 0.704  -0.637 N3  A1BRH 2  
A1BRH C4  C1  C 0 1 Y N N N N N 12.893 15.555 20.302 -3.854 -0.410 0.009  C4  A1BRH 3  
A1BRH C5  C2  C 0 1 Y N N N N N 12.947 15.180 18.995 -4.564 -0.056 -1.079 C5  A1BRH 4  
A1BRH C6  C3  C 0 1 Y N N N N N 11.431 16.728 19.234 -5.507 0.788  0.707  C6  A1BRH 5  
A1BRH C7  C4  C 0 1 Y N N N N N 10.677 12.262 24.589 2.401  -0.464 0.002  C7  A1BRH 6  
A1BRH C8  C5  C 0 1 Y N N N N N 10.039 13.042 25.553 3.071  -1.683 0.012  C8  A1BRH 7  
A1BRH C10 C6  C 0 1 Y N N N N N 8.774  11.116 26.267 5.161  -0.518 -0.000 C10 A1BRH 8  
A1BRH O   O1  O 0 1 N N N N N N 12.632 14.595 24.085 -0.054 -2.128 0.021  O   A1BRH 9  
A1BRH C2  C7  C 0 1 N N N N N N 12.470 13.716 23.241 -0.191 -0.919 0.010  C2  A1BRH 10 
A1BRH C1  C8  C 0 1 Y N N N N N 11.692 12.459 23.582 0.993  -0.043 0.000  C1  A1BRH 11 
A1BRH C12 C9  C 0 1 Y N N N N N 10.340 10.905 24.482 3.127  0.743  -0.009 C12 A1BRH 12 
A1BRH C11 C10 C 0 1 Y N N N N N 9.391  10.323 25.311 4.517  0.699  -0.010 C11 A1BRH 13 
A1BRH C9  C11 C 0 1 Y N N N N N 9.093  12.459 26.385 4.438  -1.703 0.010  C9  A1BRH 14 
A1BRH N   N3  N 0 1 Y N N N N N 11.128 10.379 23.502 2.194  1.747  -0.017 N   A1BRH 15 
A1BRH C   C12 C 0 1 N N N N N N 11.284 8.982  23.125 2.516  3.176  -0.030 C   A1BRH 16 
A1BRH N2  N4  N 0 1 N N N N N N 12.971 13.777 22.001 -1.428 -0.382 0.006  N2  A1BRH 17 
A1BRH C3  C13 C 0 1 N N N N N N 13.598 14.986 21.493 -2.605 -1.253 0.016  C3  A1BRH 18 
A1BRH N4  N5  N 0 1 Y N N N N N 11.944 16.558 20.445 -4.456 0.115  1.087  N4  A1BRH 19 
A1BRH H   H1  H 0 1 N N N N N N 11.800 15.883 17.353 -6.302 1.110  -1.186 H   A1BRH 20 
A1BRH H7  H2  H 0 1 N N N N N N 13.602 14.437 18.565 -4.348 -0.322 -2.103 H7  A1BRH 21 
A1BRH H8  H3  H 0 1 N N N N N N 10.641 17.428 19.004 -6.181 1.325  1.359  H8  A1BRH 22 
A1BRH H9  H4  H 0 1 N N N N N N 10.279 14.090 25.651 2.515  -2.609 0.021  H9  A1BRH 23 
A1BRH H11 H5  H 0 1 N N N N N N 8.037  10.682 26.926 6.241  -0.551 -0.001 H11 A1BRH 24 
A1BRH H12 H6  H 0 1 N N N N N N 9.139  9.277  25.214 5.089  1.616  -0.018 H12 A1BRH 25 
A1BRH H10 H7  H 0 1 N N N N N N 8.599  13.060 27.134 4.960  -2.649 0.018  H10 A1BRH 26 
A1BRH H2  H8  H 0 1 N N N N N N 12.089 8.890  22.381 2.598  3.539  0.994  H2  A1BRH 27 
A1BRH H1  H9  H 0 1 N N N N N N 11.538 8.388  24.016 3.464  3.330  -0.547 H1  A1BRH 28 
A1BRH H3  H10 H 0 1 N N N N N N 10.343 8.612  22.693 1.727  3.721  -0.547 H3  A1BRH 29 
A1BRH H4  H11 H 0 1 N N N N N N 12.913 12.972 21.411 -1.537 0.582  -0.002 H4  A1BRH 30 
A1BRH H5  H12 H 0 1 N N N N N N 13.601 15.742 22.292 -2.591 -1.875 0.911  H5  A1BRH 31 
A1BRH H6  H13 H 0 1 N N N N N N 14.634 14.750 21.207 -2.593 -1.891 -0.869 H6  A1BRH 32 
# 
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 
A1BRH C   N   SING N N 1  
A1BRH N   N1  SING Y N 2  
A1BRH N1  C1  DOUB Y N 3  
A1BRH C1  C2  SING N N 4  
A1BRH C2  O   DOUB N N 5  
A1BRH N2  C2  SING N N 6  
A1BRH C3  N2  SING N N 7  
A1BRH C4  C3  SING N N 8  
A1BRH C4  C5  DOUB Y N 9  
A1BRH C5  N3  SING Y N 10 
A1BRH N3  C6  SING Y N 11 
A1BRH C6  N4  DOUB Y N 12 
A1BRH N4  C4  SING Y N 13 
A1BRH C7  C1  SING Y N 14 
A1BRH C7  C8  DOUB Y N 15 
A1BRH C8  C9  SING Y N 16 
A1BRH C9  C10 DOUB Y N 17 
A1BRH C10 C11 SING Y N 18 
A1BRH C11 C12 DOUB Y N 19 
A1BRH C12 C7  SING Y N 20 
A1BRH N   C12 SING Y N 21 
A1BRH N3  H   SING N N 22 
A1BRH C5  H7  SING N N 23 
A1BRH C6  H8  SING N N 24 
A1BRH C8  H9  SING N N 25 
A1BRH C10 H11 SING N N 26 
A1BRH C11 H12 SING N N 27 
A1BRH C9  H10 SING N N 28 
A1BRH C   H2  SING N N 29 
A1BRH C   H1  SING N N 30 
A1BRH C   H3  SING N N 31 
A1BRH N2  H4  SING N N 32 
A1BRH C3  H5  SING N N 33 
A1BRH C3  H6  SING N N 34 
# 
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 
A1BRH SMILES           ACDLabs              14.52   "O=C(NCc1c[NH]cn1)c1nn(C)c2ccccc21"                                                                              
A1BRH InChI            InChI                1.06    "InChI=1S/C13H13N5O/c1-18-11-5-3-2-4-10(11)12(17-18)13(19)15-7-9-6-14-8-16-9/h2-6,8H,7H2,1H3,(H,14,16)(H,15,19)" 
A1BRH InChIKey         InChI                1.06    FWZMGOFFERWMMX-UHFFFAOYSA-N                                                                                      
A1BRH SMILES_CANONICAL CACTVS               3.385   "Cn1nc(C(=O)NCc2c[nH]cn2)c3ccccc13"                                                                              
A1BRH SMILES           CACTVS               3.385   "Cn1nc(C(=O)NCc2c[nH]cn2)c3ccccc13"                                                                              
A1BRH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)C(=O)NCc3c[nH]cn3"                                                                              
A1BRH SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)C(=O)NCc3c[nH]cn3"                                                                              
# 
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 
A1BRH "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(1H-imidazol-4-yl)methyl]-1-methyl-1H-indazole-3-carboxamide"  
A1BRH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(1~{H}-imidazol-4-ylmethyl)-1-methyl-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 
A1BRH "Create component" 2025-01-14 RCSB 
A1BRH "Initial release"  2025-02-26 RCSB 
# 
