data_A1B8V
# 
_chem_comp.id                                    A1B8V 
_chem_comp.name                                  "N-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-2H-indazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-11 
_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                        292.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8V 
_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        7IA8 
_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 
A1B8V N1  N1  N 0 1 Y N N N N N -5.516  5.690 -17.597 4.596  -1.538 -0.263 N1  A1B8V 1  
A1B8V N3  N2  N 0 1 N N N N N N -9.202  2.933 -7.492  -6.569 0.082  -0.288 N3  A1B8V 2  
A1B8V C4  C1  C 0 1 Y N N N N N -8.402  5.138 -15.518 1.803  0.782  0.128  C4  A1B8V 3  
A1B8V C5  C2  C 0 1 N N N N N N -8.195  5.304 -14.043 0.471  0.155  0.176  C5  A1B8V 4  
A1B8V C6  C3  C 0 1 Y N N N N N -9.089  4.632 -11.805 -1.899 0.334  0.266  C6  A1B8V 5  
A1B8V C7  C4  C 0 1 Y N N N N N -8.893  5.821 -11.102 -2.100 -0.939 0.784  C7  A1B8V 6  
A1B8V C8  C5  C 0 1 Y N N N N N -8.970  5.839 -9.718  -3.354 -1.514 0.731  C8  A1B8V 7  
A1B8V C10 C6  C 0 1 Y N N N N N -9.401  3.466 -9.735  -4.213 0.446  -0.352 C10 A1B8V 8  
A1B8V C13 C7  C 0 1 N N N N N N -9.326  4.397 -7.563  -5.864 -1.194 -0.029 C13 A1B8V 9  
A1B8V C15 C8  C 0 1 Y N N N N N -9.900  4.774 -17.403 3.192  2.761  0.183  C15 A1B8V 10 
A1B8V C17 C9  C 0 1 Y N N N N N -7.600  5.245 -17.839 4.313  0.650  -0.068 C17 A1B8V 11 
A1B8V C1  C10 C 0 1 N N N N N N -4.140  5.940 -18.001 5.280  -2.825 -0.411 C1  A1B8V 12 
A1B8V C2  C11 C 0 1 Y N N N N N -5.996  5.641 -16.355 3.268  -1.379 -0.152 C2  A1B8V 13 
A1B8V C3  C12 C 0 1 Y N N N N N -7.347  5.368 -16.446 3.011  -0.034 -0.026 C3  A1B8V 14 
A1B8V O1  O1  O 0 1 N N N N N N -7.283  6.018 -13.634 0.365  -1.054 0.088  O1  A1B8V 15 
A1B8V N2  N3  N 0 1 N N N N N N -9.008  4.593 -13.227 -0.630 0.919  0.318  N2  A1B8V 16 
A1B8V C9  C13 C 0 1 Y N N N N N -9.180  4.646 -9.038  -4.410 -0.825 0.165  C9  A1B8V 17 
A1B8V C11 C14 C 0 1 Y N N N N N -9.315  3.433 -11.119 -2.961 1.025  -0.302 C11 A1B8V 18 
A1B8V C12 C15 C 0 1 N N N N N N -9.669  2.351 -8.763  -5.531 0.944  -0.898 C12 A1B8V 19 
A1B8V C14 C16 C 0 1 Y N N N N N -9.663  4.884 -16.035 1.941  2.157  0.228  C14 A1B8V 20 
A1B8V C16 C17 C 0 1 Y N N N N N -8.895  4.940 -18.323 4.343  2.055  0.042  C16 A1B8V 21 
A1B8V N4  N4  N 0 1 Y N N N N N -6.464  5.451 -18.544 5.230  -0.291 -0.211 N4  A1B8V 22 
A1B8V H11 H1  H 0 1 N N N N N N -9.760  2.585 -6.739  -6.915 0.484  0.570  H11 A1B8V 23 
A1B8V H6  H3  H 0 1 N N N N N N -8.680  6.733 -11.639 -1.276 -1.479 1.226  H6  A1B8V 24 
A1B8V H7  H4  H 0 1 N N N N N N -8.868  6.768 -9.176  -3.511 -2.504 1.133  H7  A1B8V 25 
A1B8V H12 H5  H 0 1 N N N N N N -10.306 4.734 -7.195  -6.256 -1.664 0.873  H12 A1B8V 26 
A1B8V H13 H6  H 0 1 N N N N N N -8.529  4.895 -6.992  -5.973 -1.864 -0.881 H13 A1B8V 27 
A1B8V H15 H7  H 0 1 N N N N N N -10.899 4.553 -17.748 3.251  3.836  0.264  H15 A1B8V 28 
A1B8V H1  H8  H 0 1 N N N N N N -4.065  5.895 -19.098 5.374  -3.067 -1.469 H1  A1B8V 29 
A1B8V H3  H9  H 0 1 N N N N N N -3.831  6.937 -17.653 6.273  -2.762 0.036  H3  A1B8V 30 
A1B8V H2  H10 H 0 1 N N N N N N -3.483  5.177 -17.557 4.704  -3.602 0.090  H2  A1B8V 31 
A1B8V H4  H11 H 0 1 N N N N N N -5.433  5.788 -15.445 2.531  -2.169 -0.161 H4  A1B8V 32 
A1B8V H5  H12 H 0 1 N N N N N N -9.633  3.958 -13.681 -0.542 1.875  0.456  H5  A1B8V 33 
A1B8V H8  H13 H 0 1 N N N N N N -9.420  2.502 -11.656 -2.808 2.015  -0.705 H8  A1B8V 34 
A1B8V H9  H14 H 0 1 N N N N N N -10.741 2.107 -8.721  -5.551 0.847  -1.983 H9  A1B8V 35 
A1B8V H10 H15 H 0 1 N N N N N N -9.097  1.448 -9.023  -5.689 1.984  -0.610 H10 A1B8V 36 
A1B8V H14 H16 H 0 1 N N N N N N -10.492 4.767 -15.352 1.060  2.771  0.341  H14 A1B8V 37 
A1B8V H16 H17 H 0 1 N N N N N N -9.086  4.841 -19.381 5.289  2.574  0.013  H16 A1B8V 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 
A1B8V C1  N1  SING N N 1  
A1B8V N1  C2  SING Y N 2  
A1B8V C2  C3  DOUB Y N 3  
A1B8V C3  C4  SING Y N 4  
A1B8V C4  C5  SING N N 5  
A1B8V C5  O1  DOUB N N 6  
A1B8V C5  N2  SING N N 7  
A1B8V N2  C6  SING N N 8  
A1B8V C6  C7  DOUB Y N 9  
A1B8V C7  C8  SING Y N 10 
A1B8V C8  C9  DOUB Y N 11 
A1B8V C9  C10 SING Y N 12 
A1B8V C10 C11 DOUB Y N 13 
A1B8V C10 C12 SING N N 14 
A1B8V C12 N3  SING N N 15 
A1B8V N3  C13 SING N N 16 
A1B8V C4  C14 DOUB Y N 17 
A1B8V C14 C15 SING Y N 18 
A1B8V C15 C16 DOUB Y N 19 
A1B8V C16 C17 SING Y N 20 
A1B8V C17 N4  DOUB Y N 21 
A1B8V N1  N4  SING Y N 22 
A1B8V C3  C17 SING Y N 23 
A1B8V C6  C11 SING Y N 24 
A1B8V C9  C13 SING N N 25 
A1B8V N3  H11 SING N N 26 
A1B8V C7  H6  SING N N 27 
A1B8V C8  H7  SING N N 28 
A1B8V C13 H12 SING N N 29 
A1B8V C13 H13 SING N N 30 
A1B8V C15 H15 SING N N 31 
A1B8V C1  H1  SING N N 32 
A1B8V C1  H3  SING N N 33 
A1B8V C1  H2  SING N N 34 
A1B8V C2  H4  SING N N 35 
A1B8V N2  H5  SING N N 36 
A1B8V C11 H8  SING N N 37 
A1B8V C12 H9  SING N N 38 
A1B8V C12 H10 SING N N 39 
A1B8V C14 H14 SING N N 40 
A1B8V C16 H16 SING N N 41 
# 
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 
A1B8V SMILES           ACDLabs              14.52   "O=C(Nc1cc2CNCc2cc1)c1cccc2nn(C)cc12"                                                                                      
A1B8V InChI            InChI                1.06    "InChI=1S/C17H16N4O/c1-21-10-15-14(3-2-4-16(15)20-21)17(22)19-13-6-5-11-8-18-9-12(11)7-13/h2-7,10,18H,8-9H2,1H3,(H,19,22)" 
A1B8V InChIKey         InChI                1.06    PKNKNNODUGYURN-UHFFFAOYSA-N                                                                                                
A1B8V SMILES_CANONICAL CACTVS               3.385   "Cn1cc2c(cccc2C(=O)Nc3ccc4CNCc4c3)n1"                                                                                      
A1B8V SMILES           CACTVS               3.385   "Cn1cc2c(cccc2C(=O)Nc3ccc4CNCc4c3)n1"                                                                                      
A1B8V SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc2c(cccc2n1)C(=O)Nc3ccc4c(c3)CNC4"                                                                                    
A1B8V SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc2c(cccc2n1)C(=O)Nc3ccc4c(c3)CNC4"                                                                                    
# 
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 
A1B8V "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2,3-dihydro-1H-isoindol-5-yl)-2-methyl-2H-indazole-4-carboxamide"    
A1B8V "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-2-methyl-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 
A1B8V "Create component" 2025-04-11 RCSB 
A1B8V "Initial release"  2025-04-23 RCSB 
# 
