data_A1BQY
# 
_chem_comp.id                                    A1BQY 
_chem_comp.name                                  "1-methyl-N-{[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H20 N4 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                    2025-02-07 
_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                        320.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQY 
_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        7HZK 
_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 
A1BQY N1  N1  N 0 1 Y N N N N N 10.363 11.284 22.913 2.546  1.253  0.228  N1  A1BQY 1  
A1BQY N3  N2  N 0 1 N N N N N N 11.222 14.889 19.809 -2.343 0.554  -0.695 N3  A1BQY 2  
A1BQY C4  C1  C 0 1 N N S N N N 12.526 15.051 20.460 -2.299 -0.494 0.337  C4  A1BQY 3  
A1BQY C5  C2  C 0 1 N N N N N N 13.188 16.361 20.049 -3.523 -1.395 0.166  C5  A1BQY 4  
A1BQY C6  C3  C 0 1 Y N N N N N 12.230 17.533 20.074 -4.772 -0.557 0.082  C6  A1BQY 5  
A1BQY C7  C4  C 0 1 Y N N N N N 12.722 18.838 20.002 -5.997 -1.173 0.281  C7  A1BQY 6  
A1BQY C8  C5  C 0 1 Y N N N N N 11.857 19.916 19.863 -7.166 -0.442 0.209  C8  A1BQY 7  
A1BQY C10 C6  C 0 1 Y N N N N N 9.988  18.424 19.888 -5.894 1.528  -0.259 C10 A1BQY 8  
A1BQY C13 C7  C 0 1 Y N N N N N 8.941  12.148 24.451 3.964  -0.449 -0.034 C13 A1BQY 9  
A1BQY C15 C8  C 0 1 Y N N N N N 7.245  12.295 26.114 6.012  -1.645 -0.283 C15 A1BQY 10 
A1BQY C17 C9  C 0 1 Y N N N N N 7.774  10.129 25.177 6.063  0.746  -0.036 C17 A1BQY 11 
A1BQY N   N3  N 0 1 Y N N N N N 9.619  10.281 23.482 3.731  1.746  0.208  N   A1BQY 12 
A1BQY C   C10 C 0 1 N N N N N N 9.930  8.891  23.172 4.037  3.173  0.339  C   A1BQY 13 
A1BQY O   O1  O 0 1 N N N N N N 10.176 14.760 23.679 1.533  -2.147 -0.064 O   A1BQY 14 
A1BQY C1  C11 C 0 1 Y N N N N N 9.958  12.409 23.485 2.554  -0.055 0.092  C1  A1BQY 15 
A1BQY C11 C12 C 0 1 Y N N N N N 10.839 17.328 20.030 -4.719 0.795  -0.186 C11 A1BQY 16 
A1BQY C12 C13 C 0 1 N N N N N N 10.256 15.939 20.102 -3.412 1.513  -0.400 C12 A1BQY 17 
A1BQY C14 C14 C 0 1 Y N N N N N 8.203  12.922 25.338 4.647  -1.650 -0.201 C14 A1BQY 18 
A1BQY C16 C15 C 0 1 Y N N N N N 7.034  10.929 26.045 6.720  -0.453 -0.200 C16 A1BQY 19 
A1BQY C18 C16 C 0 1 Y N N N N N 8.729  10.763 24.395 4.675  0.764  0.049  C18 A1BQY 20 
A1BQY C2  C17 C 0 1 N N N N N N 10.598 13.728 23.166 1.382  -0.948 0.069  C2  A1BQY 21 
A1BQY C3  C18 C 0 1 N N N N N N 12.375 14.914 21.988 -1.023 -1.323 0.175  C3  A1BQY 22 
A1BQY C9  C19 C 0 1 Y N N N N N 10.495 19.709 19.796 -7.114 0.912  -0.063 C9  A1BQY 23 
A1BQY N2  N4  N 0 1 N N N N N N 11.644 13.684 22.343 0.142  -0.436 0.197  N2  A1BQY 24 
A1BQY H15 H1  H 0 1 N N N N N N 10.833 14.017 20.106 -2.460 0.152  -1.613 H15 A1BQY 25 
A1BQY H   H3  H 0 1 N N N N N N 13.180 14.233 20.123 -2.314 -0.036 1.326  H   A1BQY 26 
A1BQY H7  H4  H 0 1 N N N N N N 14.017 16.569 20.742 -3.417 -1.979 -0.749 H7  A1BQY 27 
A1BQY H8  H5  H 0 1 N N N N N N 13.583 16.251 19.028 -3.597 -2.071 1.018  H8  A1BQY 28 
A1BQY H9  H6  H 0 1 N N N N N N 13.787 19.011 20.055 -6.038 -2.231 0.493  H9  A1BQY 29 
A1BQY H10 H7  H 0 1 N N N N N N 12.252 20.920 19.807 -8.119 -0.927 0.365  H10 A1BQY 30 
A1BQY H12 H8  H 0 1 N N N N N N 8.920  18.268 19.849 -5.855 2.586  -0.471 H12 A1BQY 31 
A1BQY H17 H9  H 0 1 N N N N N N 6.646  12.886 26.791 6.544  -2.576 -0.412 H17 A1BQY 32 
A1BQY H19 H10 H 0 1 N N N N N N 7.612  9.063  25.116 6.623  1.667  0.027  H19 A1BQY 33 
A1BQY H2  H11 H 0 1 N N N N N N 10.780 8.852  22.475 4.174  3.420  1.392  H2  A1BQY 34 
A1BQY H1  H12 H 0 1 N N N N N N 10.191 8.358  24.098 4.951  3.401  -0.209 H1  A1BQY 35 
A1BQY H3  H13 H 0 1 N N N N N N 9.054  8.414  22.709 3.213  3.759  -0.068 H3  A1BQY 36 
A1BQY H13 H14 H 0 1 N N N N N N 9.863  15.778 21.117 -3.156 2.071  0.501  H13 A1BQY 37 
A1BQY H14 H15 H 0 1 N N N N N N 9.433  15.868 19.375 -3.515 2.207  -1.234 H14 A1BQY 38 
A1BQY H16 H16 H 0 1 N N N N N N 8.373  13.985 25.419 4.103  -2.580 -0.265 H16 A1BQY 39 
A1BQY H18 H17 H 0 1 N N N N N N 6.283  10.475 26.675 7.798  -0.467 -0.267 H18 A1BQY 40 
A1BQY H6  H18 H 0 1 N N N N N N 11.823 15.784 22.373 -0.950 -2.041 0.992  H6  A1BQY 41 
A1BQY H5  H19 H 0 1 N N N N N N 13.375 14.882 22.446 -1.056 -1.857 -0.775 H5  A1BQY 42 
A1BQY H11 H20 H 0 1 N N N N N N 9.826  20.547 19.672 -8.026 1.488  -0.121 H11 A1BQY 43 
A1BQY H4  H21 H 0 1 N N N N N N 11.937 12.807 21.962 0.021  0.521  0.303  H4  A1BQY 44 
# 
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 
A1BQY C   N   SING N N 1  
A1BQY N   N1  SING Y N 2  
A1BQY N1  C1  DOUB Y N 3  
A1BQY C1  C2  SING N N 4  
A1BQY C2  O   DOUB N N 5  
A1BQY N2  C2  SING N N 6  
A1BQY C3  N2  SING N N 7  
A1BQY C4  C3  SING N N 8  
A1BQY C4  C5  SING N N 9  
A1BQY C5  C6  SING N N 10 
A1BQY C6  C7  DOUB Y N 11 
A1BQY C7  C8  SING Y N 12 
A1BQY C8  C9  DOUB Y N 13 
A1BQY C9  C10 SING Y N 14 
A1BQY C10 C11 DOUB Y N 15 
A1BQY C6  C11 SING Y N 16 
A1BQY C11 C12 SING N N 17 
A1BQY C12 N3  SING N N 18 
A1BQY N3  C4  SING N N 19 
A1BQY C13 C1  SING Y N 20 
A1BQY C13 C14 DOUB Y N 21 
A1BQY C14 C15 SING Y N 22 
A1BQY C15 C16 DOUB Y N 23 
A1BQY C16 C17 SING Y N 24 
A1BQY C17 C18 DOUB Y N 25 
A1BQY C18 C13 SING Y N 26 
A1BQY N   C18 SING Y N 27 
A1BQY N3  H15 SING N N 28 
A1BQY C4  H   SING N N 29 
A1BQY C5  H7  SING N N 30 
A1BQY C5  H8  SING N N 31 
A1BQY C7  H9  SING N N 32 
A1BQY C8  H10 SING N N 33 
A1BQY C10 H12 SING N N 34 
A1BQY C15 H17 SING N N 35 
A1BQY C17 H19 SING N N 36 
A1BQY C   H2  SING N N 37 
A1BQY C   H1  SING N N 38 
A1BQY C   H3  SING N N 39 
A1BQY C12 H13 SING N N 40 
A1BQY C12 H14 SING N N 41 
A1BQY C14 H16 SING N N 42 
A1BQY C16 H18 SING N N 43 
A1BQY C3  H6  SING N N 44 
A1BQY C3  H5  SING N N 45 
A1BQY C9  H11 SING N N 46 
A1BQY N2  H4  SING N N 47 
# 
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 
A1BQY SMILES           ACDLabs              14.52   "O=C(NCC1Cc2ccccc2CN1)c1nn(C)c2ccccc21"                                                                                                       
A1BQY InChI            InChI                1.06    "InChI=1S/C19H20N4O/c1-23-17-9-5-4-8-16(17)18(22-23)19(24)21-12-15-10-13-6-2-3-7-14(13)11-20-15/h2-9,15,20H,10-12H2,1H3,(H,21,24)/t15-/m0/s1" 
A1BQY InChIKey         InChI                1.06    FCRASUWOKLJVQY-HNNXBMFYSA-N                                                                                                                   
A1BQY SMILES_CANONICAL CACTVS               3.385   "Cn1nc(C(=O)NC[C@@H]2Cc3ccccc3CN2)c4ccccc14"                                                                                                  
A1BQY SMILES           CACTVS               3.385   "Cn1nc(C(=O)NC[CH]2Cc3ccccc3CN2)c4ccccc14"                                                                                                    
A1BQY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)C(=O)NC[C@@H]3Cc4ccccc4CN3"                                                                                                  
A1BQY SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2ccccc2c(n1)C(=O)NCC3Cc4ccccc4CN3"                                                                                                       
# 
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 
A1BQY "SYSTEMATIC NAME" ACDLabs              14.52   "1-methyl-N-{[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-3-carboxamide"   
A1BQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-methyl-~{N}-[[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]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 
A1BQY "Create component" 2025-01-14 RCSB 
A1BQY "Initial release"  2025-02-12 RCSB 
# 
