data_A1B4V
# 
_chem_comp.id                                    A1B4V 
_chem_comp.name                                  "(1r,4r)-1-(methoxymethyl)-2-[(2-methoxyphenyl)acetyl]-2-azabicyclo[2.1.1]hexane-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H22 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        318.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B4V 
_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        7I6G 
_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 
A1B4V N1  N1  N 0 1 N N N N N N 25.015 13.549 10.614 1.002  0.033  -0.107 N1  A1B4V 1  
A1B4V C4  C1  C 0 1 N N N N N N 24.284 14.423 12.643 3.278  0.534  -0.065 C4  A1B4V 2  
A1B4V C5  C2  C 0 1 N N N N N N 24.322 14.754 14.131 4.526  1.363  -0.231 C5  A1B4V 3  
A1B4V C6  C3  C 0 1 N N N N N N 25.475 13.710 11.983 1.902  1.168  -0.465 C6  A1B4V 4  
A1B4V C7  C4  C 0 1 N N N N N N 25.642 12.876 9.618  -0.338 -0.062 -0.209 C7  A1B4V 5  
A1B4V C8  C5  C 0 1 N N N N N N 26.932 12.162 9.959  -1.137 1.095  -0.751 C8  A1B4V 6  
A1B4V C10 C6  C 0 1 Y N N N N N 28.136 11.442 7.850  -3.180 0.226  -1.907 C10 A1B4V 7  
A1B4V C13 C7  C 0 1 Y N N N N N 27.115 8.871  8.071  -4.713 0.580  0.370  C13 A1B4V 8  
A1B4V C15 C8  C 0 1 N N N N N N 24.984 8.465  9.904  -3.648 1.572  2.649  C15 A1B4V 9  
A1B4V O2  O1  O 0 1 N N N N N N 25.211 12.812 8.476  -0.902 -1.079 0.136  O2  A1B4V 10 
A1B4V C9  C9  C 0 1 Y N N N N N 27.219 11.159 8.864  -2.600 0.735  -0.760 C9  A1B4V 11 
A1B4V C14 C10 C 0 1 Y N N N N N 26.661 9.880  8.915  -3.366 0.913  0.382  C14 A1B4V 12 
A1B4V O3  O2  O 0 1 N N N N N N 25.604 9.747  9.780  -2.799 1.414  1.511  O3  A1B4V 13 
A1B4V C12 C11 C 0 1 Y N N N N N 28.075 9.163  7.112  -5.287 0.067  -0.777 C12 A1B4V 14 
A1B4V C11 C12 C 0 1 Y N N N N N 28.556 10.450 6.978  -4.522 -0.105 -1.916 C11 A1B4V 15 
A1B4V C3  C13 C 0 1 N N N N N N 24.120 15.475 11.490 2.937  -0.142 1.291  C3  A1B4V 16 
A1B4V O1  O3  O 0 1 N N N N N N 24.699 15.860 14.511 5.261  1.547  0.716  O1  A1B4V 17 
A1B4V N   N2  N 0 1 N N N N N N 23.958 13.798 14.975 4.825  1.899  -1.431 N   A1B4V 18 
A1B4V C16 C14 C 0 1 N N N N N N 23.144 13.605 11.933 3.234  -0.947 -0.550 C16 A1B4V 19 
A1B4V C2  C15 C 0 1 N N N N N N 23.711 14.244 10.642 1.993  -0.975 0.389  C2  A1B4V 20 
A1B4V C1  C16 C 0 1 N N N N N N 22.925 14.408 9.343  1.449  -2.316 0.887  C1  A1B4V 21 
A1B4V O   O4  O 0 1 N N N N N N 23.713 15.198 8.465  0.608  -2.890 -0.115 O   A1B4V 22 
A1B4V C   C17 C 0 1 N N N N N N 23.255 15.125 7.115  0.045  -4.151 0.251  C   A1B4V 23 
A1B4V H9  H1  H 0 1 N N N N N N 26.384 14.327 12.028 1.859  1.390  -1.531 H9  A1B4V 24 
A1B4V H10 H2  H 0 1 N N N N N N 25.669 12.736 12.456 1.683  2.053  0.133  H10 A1B4V 25 
A1B4V H11 H3  H 0 1 N N N N N N 27.755 12.889 10.023 -0.982 1.970  -0.120 H11 A1B4V 26 
A1B4V H12 H4  H 0 1 N N N N N N 26.827 11.642 10.922 -0.811 1.317  -1.767 H12 A1B4V 27 
A1B4V H13 H5  H 0 1 N N N N N N 28.522 12.445 7.744  -2.585 0.091  -2.798 H13 A1B4V 28 
A1B4V H16 H6  H 0 1 N N N N N N 26.723 7.869  8.161  -5.312 0.718  1.259  H16 A1B4V 29 
A1B4V H18 H7  H 0 1 N N N N N N 24.160 8.524  10.630 -4.463 2.253  2.403  H18 A1B4V 30 
A1B4V H19 H8  H 0 1 N N N N N N 24.589 8.153  8.926  -4.059 0.603  2.933  H19 A1B4V 31 
A1B4V H17 H9  H 0 1 N N N N N N 25.726 7.731  10.251 -3.071 1.979  3.479  H17 A1B4V 32 
A1B4V H15 H10 H 0 1 N N N N N N 28.447 8.380  6.468  -6.335 -0.192 -0.786 H15 A1B4V 33 
A1B4V H14 H11 H 0 1 N N N N N N 29.260 10.684 6.193  -4.974 -0.499 -2.814 H14 A1B4V 34 
A1B4V H5  H12 H 0 1 N N N N N N 25.046 15.978 11.175 3.758  -0.707 1.732  H5  A1B4V 35 
A1B4V H6  H13 H 0 1 N N N N N N 23.330 16.225 11.645 2.425  0.506  2.001  H6  A1B4V 36 
A1B4V H7  H14 H 0 1 N N N N N N 23.985 13.964 15.961 4.236  1.752  -2.188 H7  A1B4V 37 
A1B4V H8  H15 H 0 1 N N N N N N 23.657 12.911 14.626 5.628  2.432  -1.537 H8  A1B4V 38 
A1B4V H20 H16 H 0 1 N N N N N N 23.238 12.511 11.998 3.006  -1.071 -1.609 H20 A1B4V 39 
A1B4V H21 H17 H 0 1 N N N N N N 22.118 13.901 12.195 4.071  -1.559 -0.212 H21 A1B4V 40 
A1B4V H3  H18 H 0 1 N N N N N N 21.968 14.911 9.544  2.280  -2.990 1.094  H3  A1B4V 41 
A1B4V H4  H19 H 0 1 N N N N N N 22.734 13.423 8.893  0.873  -2.158 1.799  H4  A1B4V 42 
A1B4V H2  H20 H 0 1 N N N N N N 23.895 15.751 6.476  -0.561 -4.032 1.150  H2  A1B4V 43 
A1B4V H   H21 H 0 1 N N N N N N 23.300 14.082 6.769  -0.581 -4.520 -0.562 H   A1B4V 44 
A1B4V H1  H22 H 0 1 N N N N N N 22.217 15.485 7.060  0.846  -4.864 0.445  H1  A1B4V 45 
# 
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 
A1B4V C   O   SING N N 1  
A1B4V O   C1  SING N N 2  
A1B4V C1  C2  SING N N 3  
A1B4V C2  C3  SING N N 4  
A1B4V C3  C4  SING N N 5  
A1B4V C5  C4  SING N N 6  
A1B4V N   C5  SING N N 7  
A1B4V O1  C5  DOUB N N 8  
A1B4V C4  C6  SING N N 9  
A1B4V C6  N1  SING N N 10 
A1B4V C2  N1  SING N N 11 
A1B4V N1  C7  SING N N 12 
A1B4V C7  O2  DOUB N N 13 
A1B4V C8  C7  SING N N 14 
A1B4V C9  C8  SING N N 15 
A1B4V C9  C10 SING Y N 16 
A1B4V C10 C11 DOUB Y N 17 
A1B4V C11 C12 SING Y N 18 
A1B4V C12 C13 DOUB Y N 19 
A1B4V C13 C14 SING Y N 20 
A1B4V C14 C9  DOUB Y N 21 
A1B4V O3  C14 SING N N 22 
A1B4V C15 O3  SING N N 23 
A1B4V C16 C4  SING N N 24 
A1B4V C2  C16 SING N N 25 
A1B4V C6  H9  SING N N 26 
A1B4V C6  H10 SING N N 27 
A1B4V C8  H11 SING N N 28 
A1B4V C8  H12 SING N N 29 
A1B4V C10 H13 SING N N 30 
A1B4V C13 H16 SING N N 31 
A1B4V C15 H18 SING N N 32 
A1B4V C15 H19 SING N N 33 
A1B4V C15 H17 SING N N 34 
A1B4V C12 H15 SING N N 35 
A1B4V C11 H14 SING N N 36 
A1B4V C3  H5  SING N N 37 
A1B4V C3  H6  SING N N 38 
A1B4V N   H7  SING N N 39 
A1B4V N   H8  SING N N 40 
A1B4V C16 H20 SING N N 41 
A1B4V C16 H21 SING N N 42 
A1B4V C1  H3  SING N N 43 
A1B4V C1  H4  SING N N 44 
A1B4V C   H2  SING N N 45 
A1B4V C   H   SING N N 46 
A1B4V C   H1  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 
A1B4V SMILES           ACDLabs              14.52   "O=C(Cc1ccccc1OC)N1CC2(CC1(C2)COC)C(N)=O"                                                                                          
A1B4V InChI            InChI                1.06    "InChI=1S/C17H22N2O4/c1-22-11-17-8-16(9-17,15(18)21)10-19(17)14(20)7-12-5-3-4-6-13(12)23-2/h3-6H,7-11H2,1-2H3,(H2,18,21)/t16-,17-" 
A1B4V InChIKey         InChI                1.06    UCCVWOVHIIFTLD-QAQDUYKDSA-N                                                                                                        
A1B4V SMILES_CANONICAL CACTVS               3.385   "COCC12CC(CN1C(=O)Cc3ccccc3OC)(C2)C(N)=O"                                                                                          
A1B4V SMILES           CACTVS               3.385   "COCC12CC(CN1C(=O)Cc3ccccc3OC)(C2)C(N)=O"                                                                                          
A1B4V SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COCC12CC(C1)(CN2C(=O)Cc3ccccc3OC)C(=O)N"                                                                                          
A1B4V SMILES           "OpenEye OEToolkits" 3.1.0.0 "COCC12CC(C1)(CN2C(=O)Cc3ccccc3OC)C(=O)N"                                                                                          
# 
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 
A1B4V "SYSTEMATIC NAME" ACDLabs              14.52   "(1r,4r)-1-(methoxymethyl)-2-[(2-methoxyphenyl)acetyl]-2-azabicyclo[2.1.1]hexane-4-carboxamide" 
A1B4V "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-(methoxymethyl)-2-[2-(2-methoxyphenyl)ethanoyl]-2-azabicyclo[2.1.1]hexane-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 
A1B4V "Create component" 2025-03-24 RCSB 
A1B4V "Initial release"  2025-04-02 RCSB 
# 
