data_A1B9G
# 
_chem_comp.id                                    A1B9G 
_chem_comp.name                                  "6-chloro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1H-indazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 Cl N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-11 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        342.780 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B9G 
_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        7I9V 
_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 
A1B9G N1  N1  N  0 1 N N N N N N -9.033  4.356 -13.575 -0.001 -1.054 0.167  N1  A1B9G 1  
A1B9G N3  N2  N  0 1 Y N N N N N -6.183  5.034 -18.688 4.674  2.600  -0.264 N3  A1B9G 2  
A1B9G C4  C1  C  0 1 Y N N N N N -8.822  5.708 -10.135 -3.445 -2.132 -0.552 C4  A1B9G 3  
A1B9G C5  C2  C  0 1 Y N N N N N -9.109  4.581 -9.384  -4.166 -1.078 -0.007 C5  A1B9G 4  
A1B9G C6  C3  C  0 1 Y N N N N N -9.467  3.383 -10.006 -3.502 -0.028 0.599  C6  A1B9G 5  
A1B9G C7  C4  C  0 1 Y N N N N N -9.433  3.322 -11.395 -2.125 -0.008 0.654  C7  A1B9G 6  
A1B9G C8  C5  C  0 1 N N N N N N -9.863  2.187 -9.178  -4.306 1.097  1.222  C8  A1B9G 7  
A1B9G C10 C6  C  0 1 N N N N N N -8.245  3.886 -7.243  -6.079 -0.079 -0.968 C10 A1B9G 8  
A1B9G C13 C7  C  0 1 Y N N N N N -9.689  4.354 -17.803 4.233  -1.098 0.052  C13 A1B9G 9  
A1B9G C15 C8  C  0 1 Y N N N N N -7.397  4.847 -18.124 4.265  1.296  -0.145 C15 A1B9G 10 
A1B9G C17 C9  C  0 1 Y N N N N N -7.237  5.033 -16.738 2.859  1.319  -0.107 C17 A1B9G 11 
A1B9G O1  O1  O  0 1 N N N N N N -7.337  5.819 -13.937 0.064  1.158  -0.016 O1  A1B9G 12 
A1B9G C1  C10 C  0 1 N N N N N N -8.212  5.074 -14.377 0.672  0.108  0.053  C1  A1B9G 13 
A1B9G C2  C11 C  0 1 Y N N N N N -9.113  4.443 -12.158 -1.400 -1.061 0.108  C2  A1B9G 14 
A1B9G C3  C12 C  0 1 Y N N N N N -8.764  5.621 -11.510 -2.065 -2.126 -0.485 C3  A1B9G 15 
A1B9G N2  N3  N  0 1 N N N N N N -8.820  1.711 -8.282  -4.974 1.848  0.153  N2  A1B9G 16 
A1B9G C9  C13 C  0 1 N N N N N N -8.732  2.471 -7.033  -6.240 1.244  -0.251 C9  A1B9G 17 
A1B9G O2  O2  O  0 1 N N N N N N -9.214  4.597 -8.019  -5.525 -1.067 -0.090 O2  A1B9G 18 
A1B9G C11 C14 C  0 1 Y N N N N N -8.355  4.886 -15.861 2.146  0.104  0.012  C11 A1B9G 19 
A1B9G C12 C15 C  0 1 Y N N N N N -9.566  4.516 -16.437 2.847  -1.094 0.090  C12 A1B9G 20 
A1B9G CL1 CL1 CL 0 0 N N N N N N -11.248 3.942 -18.473 5.089  -2.605 0.150  CL1 A1B9G 21 
A1B9G C14 C16 C  0 1 Y N N N N N -8.623  4.487 -18.675 4.939  0.081  -0.064 C14 A1B9G 22 
A1B9G N4  N4  N  0 1 Y N N N N N -5.244  5.329 -17.746 3.533  3.412  -0.298 N4  A1B9G 23 
A1B9G C16 C17 C  0 1 Y N N N N N -5.861  5.329 -16.578 2.465  2.671  -0.207 C16 A1B9G 24 
A1B9G H1  H1  H  0 1 N N N N N N -9.642  3.701 -14.022 0.483  -1.886 0.287  H1  A1B9G 25 
A1B9G H2  H2  H  0 1 N N N N N N -5.998  4.965 -19.668 5.593  2.907  -0.311 H2  A1B9G 26 
A1B9G H3  H3  H  0 1 N N N N N N -8.644  6.654 -9.645  -3.961 -2.955 -1.023 H3  A1B9G 27 
A1B9G H4  H4  H  0 1 N N N N N N -9.659  2.389 -11.891 -1.612 0.822  1.117  H4  A1B9G 28 
A1B9G H5  H5  H  0 1 N N N N N N -10.739 2.461 -8.572  -5.054 0.682  1.898  H5  A1B9G 29 
A1B9G H6  H6  H  0 1 N N N N N N -10.131 1.368 -9.861  -3.640 1.760  1.773  H6  A1B9G 30 
A1B9G H7  H7  H  0 1 N N N N N N -7.283  3.871 -7.777  -7.053 -0.418 -1.321 H7  A1B9G 31 
A1B9G H8  H8  H  0 1 N N N N N N -8.116  4.381 -6.269  -5.414 0.054  -1.822 H8  A1B9G 32 
A1B9G H9  H9  H  0 1 N N N N N N -8.445  6.476 -12.088 -1.503 -2.951 -0.896 H9  A1B9G 33 
A1B9G H10 H10 H  0 1 N N N N N N -9.007  0.755 -8.058  -5.102 2.814  0.416  H10 A1B9G 34 
A1B9G H12 H12 H  0 1 N N N N N N -9.730  2.507 -6.572  -6.762 1.936  -0.912 H12 A1B9G 35 
A1B9G H13 H13 H  0 1 N N N N N N -8.034  1.956 -6.356  -6.851 1.087  0.637  H13 A1B9G 36 
A1B9G H14 H14 H  0 1 N N N N N N -10.426 4.352 -15.804 2.309  -2.026 0.181  H14 A1B9G 37 
A1B9G H15 H15 H  0 1 N N N N N N -8.737  4.319 -19.736 6.018  0.061  -0.093 H15 A1B9G 38 
A1B9G H16 H16 H  0 1 N N N N N N -5.382  5.528 -15.631 1.447  3.033  -0.208 H16 A1B9G 39 
# 
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 
A1B9G N3  C15 SING Y N 1  
A1B9G N3  N4  SING Y N 2  
A1B9G C14 C15 DOUB Y N 3  
A1B9G C14 C13 SING Y N 4  
A1B9G CL1 C13 SING N N 5  
A1B9G C15 C17 SING Y N 6  
A1B9G C13 C12 DOUB Y N 7  
A1B9G N4  C16 DOUB Y N 8  
A1B9G C17 C16 SING Y N 9  
A1B9G C17 C11 DOUB Y N 10 
A1B9G C12 C11 SING Y N 11 
A1B9G C11 C1  SING N N 12 
A1B9G C1  O1  DOUB N N 13 
A1B9G C1  N1  SING N N 14 
A1B9G N1  C2  SING N N 15 
A1B9G C2  C3  DOUB Y N 16 
A1B9G C2  C7  SING Y N 17 
A1B9G C3  C4  SING Y N 18 
A1B9G C7  C6  DOUB Y N 19 
A1B9G C4  C5  DOUB Y N 20 
A1B9G C6  C5  SING Y N 21 
A1B9G C6  C8  SING N N 22 
A1B9G C5  O2  SING N N 23 
A1B9G C8  N2  SING N N 24 
A1B9G N2  C9  SING N N 25 
A1B9G O2  C10 SING N N 26 
A1B9G C10 C9  SING N N 27 
A1B9G N1  H1  SING N N 28 
A1B9G N3  H2  SING N N 29 
A1B9G C4  H3  SING N N 30 
A1B9G C7  H4  SING N N 31 
A1B9G C8  H5  SING N N 32 
A1B9G C8  H6  SING N N 33 
A1B9G C10 H7  SING N N 34 
A1B9G C10 H8  SING N N 35 
A1B9G C3  H9  SING N N 36 
A1B9G N2  H10 SING N N 37 
A1B9G C9  H12 SING N N 38 
A1B9G C9  H13 SING N N 39 
A1B9G C12 H14 SING N N 40 
A1B9G C14 H15 SING N N 41 
A1B9G C16 H16 SING N N 42 
# 
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 
A1B9G SMILES           ACDLabs              14.52   "Clc1cc(c2cn[NH]c2c1)C(=O)Nc1ccc2OCCNCc2c1"                                                                                                   
A1B9G InChI            InChI                1.06    "InChI=1S/C17H15ClN4O2/c18-11-6-13(14-9-20-22-15(14)7-11)17(23)21-12-1-2-16-10(5-12)8-19-3-4-24-16/h1-2,5-7,9,19H,3-4,8H2,(H,20,22)(H,21,23)" 
A1B9G InChIKey         InChI                1.06    NDKXPXSHGRTVLE-UHFFFAOYSA-N                                                                                                                   
A1B9G SMILES_CANONICAL CACTVS               3.385   "Clc1cc2[nH]ncc2c(c1)C(=O)Nc3ccc4OCCNCc4c3"                                                                                                   
A1B9G SMILES           CACTVS               3.385   "Clc1cc2[nH]ncc2c(c1)C(=O)Nc3ccc4OCCNCc4c3"                                                                                                   
A1B9G SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc(cc4c3cn[nH]4)Cl)CNCCO2"                                                                                                 
A1B9G SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(=O)c3cc(cc4c3cn[nH]4)Cl)CNCCO2"                                                                                                 
# 
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 
A1B9G "SYSTEMATIC NAME" ACDLabs              14.52   "6-chloro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1H-indazole-4-carboxamide"          
A1B9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-chloranyl-~{N}-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-1~{H}-indazole-4-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 
A1B9G "Create component" 2025-04-11 RCSB 
A1B9G "Initial release"  2025-04-23 RCSB 
# 
