data_A1B8Y
# 
_chem_comp.id                                    A1B8Y 
_chem_comp.name                                  "(7R)-N-(2,3-dihydro-1H-isoindol-5-yl)-2,2-difluoro-7-methyl-6-azaspiro[3.4]octane-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 F2 N3 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                        321.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8Y 
_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        7IAN 
_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 
A1B8Y N1  N1  N 0 1 N N N N N N -8.107  5.161 -15.343 1.237  -0.972 0.020  N1  A1B8Y 1  
A1B8Y N3  N2  N 0 1 N N N N N N -9.174  2.714 -7.549  -6.665 1.532  -0.281 N3  A1B8Y 2  
A1B8Y C4  C1  C 0 1 N N N N N N -8.939  4.936 -17.538 3.496  -0.184 -0.300 C4  A1B8Y 3  
A1B8Y C5  C2  C 0 1 N N N N N N -9.113  4.408 -16.115 2.040  0.255  -0.124 C5  A1B8Y 4  
A1B8Y C6  C3  C 0 1 N N N N N N -8.025  5.272 -13.985 -0.102 -1.023 0.159  C6  A1B8Y 5  
A1B8Y C7  C4  C 0 1 Y N N N N N -8.960  4.473 -11.826 -2.220 0.060  0.221  C7  A1B8Y 6  
A1B8Y C8  C5  C 0 1 Y N N N N N -8.712  5.636 -11.096 -2.852 -0.945 0.941  C8  A1B8Y 7  
A1B8Y C10 C6  C 0 1 Y N N N N N -9.099  4.452 -9.056  -4.983 -0.051 0.313  C10 A1B8Y 8  
A1B8Y C13 C7  C 0 1 N N N N N N -9.681  2.177 -8.819  -5.420 1.829  -1.025 C13 A1B8Y 9  
A1B8Y C15 C8  C 0 1 N N N N N N -9.838  6.132 -17.983 4.426  0.068  0.882  C15 A1B8Y 10 
A1B8Y C17 C9  C 0 1 N N N N N N -9.577  4.119 -18.706 4.382  0.732  -1.138 C17 A1B8Y 11 
A1B8Y C1  C10 C 0 1 N N N N N N -5.704  5.729 -15.797 1.487  -3.295 -0.772 C1  A1B8Y 12 
A1B8Y C2  C11 C 0 1 N N S N N N -7.149  5.836 -16.252 2.143  -2.136 -0.019 C2  A1B8Y 13 
A1B8Y C3  C12 C 0 1 N N N N N N -7.425  5.175 -17.603 3.400  -1.641 -0.781 C3  A1B8Y 14 
A1B8Y O1  O1  O 0 1 N N N N N N -7.218  6.052 -13.472 -0.661 -2.097 0.270  O1  A1B8Y 15 
A1B8Y N2  N3  N 0 1 N N N N N N -8.850  4.476 -13.244 -0.822 0.116  0.174  N2  A1B8Y 16 
A1B8Y C9  C13 C 0 1 Y N N N N N -8.820  5.642 -9.714  -4.232 -0.997 0.984  C9  A1B8Y 17 
A1B8Y C11 C14 C 0 1 Y N N N N N -9.343  3.288 -9.773  -4.355 0.953  -0.405 C11 A1B8Y 18 
A1B8Y C12 C15 C 0 1 Y N N N N N -9.241  3.273 -11.159 -2.977 1.010  -0.452 C12 A1B8Y 19 
A1B8Y C14 C16 C 0 1 N N N N N N -9.285  4.182 -7.590  -6.478 0.139  0.184  C14 A1B8Y 20 
A1B8Y C16 C17 C 0 1 N N N N N N -10.686 5.172 -18.821 4.802  1.391  0.188  C16 A1B8Y 21 
A1B8Y F1  F1  F 0 1 N N N N N N -11.845 4.817 -18.243 3.990  2.468  0.560  F1  A1B8Y 22 
A1B8Y F2  F2  F 0 1 N N N N N N -10.936 5.600 -20.072 6.167  1.691  0.258  F2  A1B8Y 23 
A1B8Y H15 H1  H 0 1 N N N N N N -9.717  2.355 -6.790  -6.779 2.162  0.499  H15 A1B8Y 24 
A1B8Y H7  H3  H 0 1 N N N N N N -10.128 4.611 -15.742 1.711  0.814  -1.000 H7  A1B8Y 25 
A1B8Y H8  H4  H 0 1 N N N N N N -8.915  3.327 -16.070 1.942  0.871  0.770  H8  A1B8Y 26 
A1B8Y H10 H5  H 0 1 N N N N N N -8.433  6.542 -11.614 -2.266 -1.685 1.465  H10 A1B8Y 27 
A1B8Y H13 H6  H 0 1 N N N N N N -10.766 2.001 -8.776  -5.544 1.582  -2.079 H13 A1B8Y 28 
A1B8Y H14 H7  H 0 1 N N N N N N -9.169  1.243 -9.093  -5.156 2.881  -0.913 H14 A1B8Y 29 
A1B8Y H19 H8  H 0 1 N N N N N N -10.385 6.615 -17.160 3.903  0.204  1.829  H19 A1B8Y 30 
A1B8Y H18 H9  H 0 1 N N N N N N -9.310  6.897 -18.571 5.251  -0.641 0.949  H18 A1B8Y 31 
A1B8Y H21 H10 H 0 1 N N N N N N -9.933  3.120 -18.415 5.195  0.211  -1.645 H21 A1B8Y 32 
A1B8Y H20 H11 H 0 1 N N N N N N -8.940  4.036 -19.599 3.825  1.394  -1.801 H20 A1B8Y 33 
A1B8Y H3  H12 H 0 1 N N N N N N -5.588  6.226 -14.823 2.195  -4.119 -0.861 H3  A1B8Y 34 
A1B8Y H2  H13 H 0 1 N N N N N N -5.427  4.669 -15.703 0.606  -3.632 -0.225 H2  A1B8Y 35 
A1B8Y H1  H14 H 0 1 N N N N N N -5.050  6.215 -16.536 1.191  -2.961 -1.767 H1  A1B8Y 36 
A1B8Y H4  H15 H 0 1 N N N N N N -7.415  6.901 -16.326 2.409  -2.443 0.992  H4  A1B8Y 37 
A1B8Y H5  H16 H 0 1 N N N N N N -7.161  5.843 -18.436 3.247  -1.686 -1.860 H5  A1B8Y 38 
A1B8Y H6  H17 H 0 1 N N N N N N -6.875  4.228 -17.704 4.283  -2.210 -0.490 H6  A1B8Y 39 
A1B8Y H9  H18 H 0 1 N N N N N N -9.431  3.835 -13.745 -0.371 0.975  0.153  H9  A1B8Y 40 
A1B8Y H11 H19 H 0 1 N N N N N N -8.689  6.558 -9.158  -4.724 -1.779 1.543  H11 A1B8Y 41 
A1B8Y H12 H20 H 0 1 N N N N N N -9.376  2.355 -11.711 -2.487 1.793  -1.012 H12 A1B8Y 42 
A1B8Y H16 H21 H 0 1 N N N N N N -10.271 4.521 -7.240  -6.960 -0.003 1.151  H16 A1B8Y 43 
A1B8Y H17 H22 H 0 1 N N N N N N -8.498  4.662 -6.989  -6.885 -0.559 -0.547 H17 A1B8Y 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 
A1B8Y C1  C2  SING N N 1  
A1B8Y C2  C3  SING N N 2  
A1B8Y C3  C4  SING N N 3  
A1B8Y C4  C5  SING N N 4  
A1B8Y C5  N1  SING N N 5  
A1B8Y N1  C6  SING N N 6  
A1B8Y C6  O1  DOUB N N 7  
A1B8Y C6  N2  SING N N 8  
A1B8Y N2  C7  SING N N 9  
A1B8Y C7  C8  DOUB Y N 10 
A1B8Y C8  C9  SING Y N 11 
A1B8Y C9  C10 DOUB Y N 12 
A1B8Y C10 C11 SING Y N 13 
A1B8Y C11 C12 DOUB Y N 14 
A1B8Y C11 C13 SING N N 15 
A1B8Y C13 N3  SING N N 16 
A1B8Y N3  C14 SING N N 17 
A1B8Y C4  C15 SING N N 18 
A1B8Y C15 C16 SING N N 19 
A1B8Y C16 F1  SING N N 20 
A1B8Y C16 F2  SING N N 21 
A1B8Y C16 C17 SING N N 22 
A1B8Y C2  N1  SING N N 23 
A1B8Y C7  C12 SING Y N 24 
A1B8Y C4  C17 SING N N 25 
A1B8Y C10 C14 SING N N 26 
A1B8Y N3  H15 SING N N 27 
A1B8Y C5  H7  SING N N 28 
A1B8Y C5  H8  SING N N 29 
A1B8Y C8  H10 SING N N 30 
A1B8Y C13 H13 SING N N 31 
A1B8Y C13 H14 SING N N 32 
A1B8Y C15 H19 SING N N 33 
A1B8Y C15 H18 SING N N 34 
A1B8Y C17 H21 SING N N 35 
A1B8Y C17 H20 SING N N 36 
A1B8Y C1  H3  SING N N 37 
A1B8Y C1  H2  SING N N 38 
A1B8Y C1  H1  SING N N 39 
A1B8Y C2  H4  SING N N 40 
A1B8Y C3  H5  SING N N 41 
A1B8Y C3  H6  SING N N 42 
A1B8Y N2  H9  SING N N 43 
A1B8Y C9  H11 SING N N 44 
A1B8Y C12 H12 SING N N 45 
A1B8Y C14 H16 SING N N 46 
A1B8Y C14 H17 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 
A1B8Y SMILES           ACDLabs              14.52   "CC1CC2(CC(F)(F)C2)CN1C(=O)Nc1cc2CNCc2cc1"                                                                                       
A1B8Y InChI            InChI                1.06    "InChI=1S/C17H21F2N3O/c1-11-5-16(8-17(18,19)9-16)10-22(11)15(23)21-14-3-2-12-6-20-7-13(12)4-14/h2-4,11,20H,5-10H2,1H3,(H,21,23)" 
A1B8Y InChIKey         InChI                1.06    AJUFHWAMJUHFGK-UHFFFAOYSA-N                                                                                                      
A1B8Y SMILES_CANONICAL CACTVS               3.385   "C[C@H]1CC2(CN1C(=O)Nc3ccc4CNCc4c3)CC(F)(F)C2"                                                                                   
A1B8Y SMILES           CACTVS               3.385   "C[CH]1CC2(CN1C(=O)Nc3ccc4CNCc4c3)CC(F)(F)C2"                                                                                    
A1B8Y SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1CC2(CC(C2)(F)F)CN1C(=O)Nc3ccc4c(c3)CNC4"                                                                                 
A1B8Y SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CC2(CC(C2)(F)F)CN1C(=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 
A1B8Y "SYSTEMATIC NAME" ACDLabs              14.52   "(7R)-N-(2,3-dihydro-1H-isoindol-5-yl)-2,2-difluoro-7-methyl-6-azaspiro[3.4]octane-6-carboxamide"                
A1B8Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(7~{S})-~{N}-(2,3-dihydro-1~{H}-isoindol-5-yl)-2,2-bis(fluoranyl)-7-methyl-6-azaspiro[3.4]octane-6-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 
A1B8Y "Create component" 2025-04-11 RCSB 
A1B8Y "Initial release"  2025-04-23 RCSB 
# 
