data_A1BTJ
# 
_chem_comp.id                                    A1BTJ 
_chem_comp.name                                  "1-methyl-N-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1H-indazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-15 
_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                        283.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BTJ 
_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        7HV5 
_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 
A1BTJ N1  N1  N 0 1 Y N N N N N 12.212 17.405 18.198 4.677  0.554  -1.057 N1  A1BTJ 1  
A1BTJ N3  N2  N 0 1 Y N N N N N 9.395  12.444 22.247 -2.293 -1.458 -0.072 N3  A1BTJ 2  
A1BTJ C4  C1  C 0 1 N N N N N N 10.406 16.152 20.487 1.800  0.163  -0.105 C4  A1BTJ 3  
A1BTJ C5  C2  C 0 1 N N N N N N 9.252  14.916 22.274 -0.624 0.397  -0.025 C5  A1BTJ 4  
A1BTJ C6  C3  C 0 1 Y N N N N N 8.847  13.527 22.792 -1.980 -0.181 -0.016 C6  A1BTJ 5  
A1BTJ C7  C4  C 0 1 N N N N N N 9.059  10.017 22.380 -4.209 -2.956 -0.093 C7  A1BTJ 6  
A1BTJ C8  C5  C 0 1 Y N N N N N 7.814  11.758 23.722 -4.237 -0.451 0.033  C8  A1BTJ 7  
A1BTJ C10 C6  C 0 1 Y N N N N N 5.985  11.698 25.251 -5.921 1.244  0.166  C10 A1BTJ 8  
A1BTJ C13 C7  C 0 1 Y N N N N N 7.835  13.156 23.759 -3.250 0.554  0.056  C13 A1BTJ 9  
A1BTJ O   O1  O 0 1 N N N N N N 8.838  15.937 22.814 -0.476 1.602  0.031  O   A1BTJ 10 
A1BTJ C12 C8  C 0 1 Y N N N N N 6.926  13.819 24.576 -3.618 1.893  0.134  C12 A1BTJ 11 
A1BTJ C11 C9  C 0 1 Y N N N N N 6.002  13.085 25.312 -4.942 2.229  0.188  C11 A1BTJ 12 
A1BTJ C9  C10 C 0 1 Y N N N N N 6.899  11.020 24.460 -5.578 -0.087 0.088  C9  A1BTJ 13 
A1BTJ N4  N3  N 0 1 Y N N N N N 8.748  11.370 22.814 -3.563 -1.642 -0.046 N4  A1BTJ 14 
A1BTJ N2  N4  N 0 1 N N N N N N 10.029 14.929 21.189 0.453  -0.411 -0.096 N2  A1BTJ 15 
A1BTJ C3  C11 C 0 1 N N N N N N 11.907 16.345 20.452 2.834  -0.962 -0.190 C3  A1BTJ 16 
A1BTJ C2  C12 C 0 1 Y N N N N N 12.347 17.474 19.569 4.220  -0.371 -0.200 C2  A1BTJ 17 
A1BTJ C1  C13 C 0 1 Y N N N N N 12.667 18.550 17.747 5.919  0.830  -0.770 C1  A1BTJ 18 
A1BTJ C14 C14 C 0 1 Y N N N N N 12.900 18.673 19.902 5.218  -0.680 0.651  C14 A1BTJ 19 
A1BTJ N   N5  N 0 1 Y N N N N N 13.095 19.347 18.732 6.296  0.082  0.289  N   A1BTJ 20 
A1BTJ C   C15 C 0 1 N N N N N N 13.649 20.691 18.586 7.613  0.085  0.932  C   A1BTJ 21 
A1BTJ H6  H1  H 0 1 N N N N N N 9.949  17.011 21.000 1.909  0.822  -0.967 H6  A1BTJ 22 
A1BTJ H7  H2  H 0 1 N N N N N N 10.030 16.099 19.454 1.959  0.733  0.810  H7  A1BTJ 23 
A1BTJ H10 H3  H 0 1 N N N N N N 9.830  10.051 21.596 -4.341 -3.333 0.921  H10 A1BTJ 24 
A1BTJ H9  H4  H 0 1 N N N N N N 9.431  9.434  23.235 -5.182 -2.865 -0.576 H9  A1BTJ 25 
A1BTJ H11 H5  H 0 1 N N N N N N 8.151  9.542  21.980 -3.586 -3.648 -0.660 H11 A1BTJ 26 
A1BTJ H13 H6  H 0 1 N N N N N N 5.255  11.144 25.823 -6.962 1.526  0.209  H13 A1BTJ 27 
A1BTJ H15 H7  H 0 1 N N N N N N 6.937  14.897 24.639 -2.861 2.664  0.152  H15 A1BTJ 28 
A1BTJ H14 H8  H 0 1 N N N N N N 5.289  13.600 25.939 -5.229 3.269  0.248  H14 A1BTJ 29 
A1BTJ H12 H9  H 0 1 N N N N N N 6.899  9.941  24.419 -6.347 -0.845 0.071  H12 A1BTJ 30 
A1BTJ H8  H10 H 0 1 N N N N N N 10.370 14.057 20.839 0.335  -1.373 -0.141 H8  A1BTJ 31 
A1BTJ H5  H11 H 0 1 N N N N N N 12.368 15.416 20.085 2.725  -1.621 0.671  H5  A1BTJ 32 
A1BTJ H4  H12 H 0 1 N N N N N N 12.255 16.548 21.475 2.675  -1.532 -1.106 H4  A1BTJ 33 
A1BTJ H3  H13 H 0 1 N N N N N N 12.693 18.818 16.701 6.544  1.539  -1.294 H3  A1BTJ 34 
A1BTJ H16 H14 H 0 1 N N N N N N 13.137 19.022 20.896 5.175  -1.392 1.462  H16 A1BTJ 35 
A1BTJ H   H15 H 0 1 N N N N N N 13.910 21.090 19.577 7.627  0.830  1.728  H   A1BTJ 36 
A1BTJ H2  H16 H 0 1 N N N N N N 14.552 20.649 17.959 7.814  -0.900 1.352  H2  A1BTJ 37 
A1BTJ H1  H17 H 0 1 N N N N N N 12.903 21.345 18.112 8.377  0.328  0.193  H1  A1BTJ 38 
# 
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 
A1BTJ C   N   SING N N 1  
A1BTJ N   C1  SING Y N 2  
A1BTJ C1  N1  DOUB Y N 3  
A1BTJ N1  C2  SING Y N 4  
A1BTJ C2  C3  SING N N 5  
A1BTJ C3  C4  SING N N 6  
A1BTJ C4  N2  SING N N 7  
A1BTJ N2  C5  SING N N 8  
A1BTJ C5  O   DOUB N N 9  
A1BTJ C6  C5  SING N N 10 
A1BTJ C6  N3  DOUB Y N 11 
A1BTJ N3  N4  SING Y N 12 
A1BTJ C7  N4  SING N N 13 
A1BTJ N4  C8  SING Y N 14 
A1BTJ C8  C9  DOUB Y N 15 
A1BTJ C9  C10 SING Y N 16 
A1BTJ C10 C11 DOUB Y N 17 
A1BTJ C11 C12 SING Y N 18 
A1BTJ C12 C13 DOUB Y N 19 
A1BTJ C13 C6  SING Y N 20 
A1BTJ C8  C13 SING Y N 21 
A1BTJ C14 C2  DOUB Y N 22 
A1BTJ N   C14 SING Y N 23 
A1BTJ C4  H6  SING N N 24 
A1BTJ C4  H7  SING N N 25 
A1BTJ C7  H10 SING N N 26 
A1BTJ C7  H9  SING N N 27 
A1BTJ C7  H11 SING N N 28 
A1BTJ C10 H13 SING N N 29 
A1BTJ C12 H15 SING N N 30 
A1BTJ C11 H14 SING N N 31 
A1BTJ C9  H12 SING N N 32 
A1BTJ N2  H8  SING N N 33 
A1BTJ C3  H5  SING N N 34 
A1BTJ C3  H4  SING N N 35 
A1BTJ C1  H3  SING N N 36 
A1BTJ C14 H16 SING N N 37 
A1BTJ C   H   SING N N 38 
A1BTJ C   H2  SING N N 39 
A1BTJ C   H1  SING N N 40 
# 
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 
A1BTJ SMILES           ACDLabs              14.52   "Cn1cc(nc1)CCNC(=O)c1nn(C)c2ccccc21"                                                                                  
A1BTJ InChI            InChI                1.06    "InChI=1S/C15H17N5O/c1-19-9-11(17-10-19)7-8-16-15(21)14-12-5-3-4-6-13(12)20(2)18-14/h3-6,9-10H,7-8H2,1-2H3,(H,16,21)" 
A1BTJ InChIKey         InChI                1.06    NQHLIPQTOQIZAL-UHFFFAOYSA-N                                                                                           
A1BTJ SMILES_CANONICAL CACTVS               3.385   "Cn1cnc(CCNC(=O)c2nn(C)c3ccccc23)c1"                                                                                  
A1BTJ SMILES           CACTVS               3.385   "Cn1cnc(CCNC(=O)c2nn(C)c3ccccc23)c1"                                                                                  
A1BTJ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(nc1)CCNC(=O)c2c3ccccc3n(n2)C"                                                                                  
A1BTJ SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(nc1)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 
A1BTJ "SYSTEMATIC NAME" ACDLabs              14.52   "1-methyl-N-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1H-indazole-3-carboxamide" 
A1BTJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-methyl-~{N}-[2-(1-methylimidazol-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 
A1BTJ "Create component" 2025-01-15 RCSB 
A1BTJ "Initial release"  2025-02-26 RCSB 
# 
