data_A1A0S
# 
_chem_comp.id                                    A1A0S 
_chem_comp.name                                  "(E)-1-[(3R)-1-cyclopentylpiperidin-3-yl]-N-methoxy-1-(6-methoxynaphthalen-2-yl)methanimine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H30 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-02 
_chem_comp.pdbx_modified_date                    2025-04-04 
_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                        366.497 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0S 
_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        9CYC 
_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 
A1A0S N   N1  N 0 1 N N N N N N -7.022  -12.530 41.722 -3.450 0.508  -0.457 N   A1A0S 1  
A1A0S C   C1  C 0 1 N N N N N N -12.550 -4.144  47.245 7.707  1.438  0.558  C   A1A0S 2  
A1A0S O   O1  O 0 1 N N N N N N -13.118 -5.239  46.500 6.475  2.005  0.108  O   A1A0S 3  
A1A0S C1  C2  C 0 1 Y N N N N N -12.287 -6.292  46.197 5.378  1.204  0.143  C1  A1A0S 4  
A1A0S C10 C3  C 0 1 N N N N N N -5.717  -12.811 41.000 -4.027 1.573  0.375  C10 A1A0S 5  
A1A0S C11 C4  C 0 1 N N N N N N -4.924  -11.544 40.673 -4.333 1.044  1.792  C11 A1A0S 6  
A1A0S C12 C5  C 0 1 N N N N N N -4.110  -11.890 39.435 -5.650 1.706  2.233  C12 A1A0S 7  
A1A0S C13 C6  C 0 1 N N N N N N -4.619  -13.218 38.911 -6.099 2.613  1.069  C13 A1A0S 8  
A1A0S C14 C7  C 0 1 N N N N N N -5.904  -13.498 39.647 -5.409 2.002  -0.176 C14 A1A0S 9  
A1A0S C15 C8  C 0 1 N N N N N N -7.847  -13.779 41.874 -3.264 0.964  -1.840 C15 A1A0S 10 
A1A0S C16 C9  C 0 1 N N N N N N -9.170  -13.479 42.538 -2.800 -0.208 -2.707 C16 A1A0S 11 
A1A0S C17 C10 C 0 1 N N N N N N -8.961  -12.850 43.910 -1.484 -0.758 -2.151 C17 A1A0S 12 
A1A0S C18 C11 C 0 1 N N N N N N -5.649  -13.003 46.899 -1.202 -4.992 0.963  C18 A1A0S 13 
A1A0S C19 C12 C 0 1 Y N N N N N -9.971  -9.608  45.040 2.029  -1.295 0.268  C19 A1A0S 14 
A1A0S C2  C13 C 0 1 Y N N N N N -11.011 -6.423  46.678 4.163  1.695  -0.278 C2  A1A0S 15 
A1A0S C20 C14 C 0 1 Y N N N N N -10.765 -8.499  45.423 3.158  -0.465 0.230  C20 A1A0S 16 
A1A0S C21 C15 C 0 1 Y N N N N N -12.088 -8.323  44.956 4.417  -0.936 0.648  C21 A1A0S 17 
A1A0S C22 C16 C 0 1 Y N N N N N -12.825 -7.243  45.338 5.497  -0.112 0.602  C22 A1A0S 18 
A1A0S C3  C17 C 0 1 Y N N N N N -10.216 -7.533  46.298 3.031  0.867  -0.241 C3  A1A0S 19 
A1A0S C4  C18 C 0 1 Y N N N N N -8.890  -7.710  46.749 1.775  1.339  -0.666 C4  A1A0S 20 
A1A0S C5  C19 C 0 1 Y N N N N N -8.146  -8.787  46.358 0.692  0.521  -0.622 C5  A1A0S 21 
A1A0S C6  C20 C 0 1 Y N N N N N -8.686  -9.750  45.506 0.805  -0.801 -0.156 C6  A1A0S 22 
A1A0S C7  C21 C 0 1 N N N N N N -7.901  -10.952 45.145 -0.387 -1.669 -0.120 C7  A1A0S 23 
A1A0S C8  C22 C 0 1 N N R N N N -8.093  -11.592 43.797 -1.692 -1.181 -0.694 C8  A1A0S 24 
A1A0S C9  C23 C 0 1 N N N N N N -6.790  -11.916 43.083 -2.189 0.019  0.115  C9  A1A0S 25 
A1A0S N1  N2  N 0 1 N N N N N N -7.119  -11.384 46.119 -0.312 -2.850 0.405  N1  A1A0S 26 
A1A0S O1  O2  O 0 1 N N N N N N -6.487  -12.597 45.797 -1.425 -3.723 0.345  O1  A1A0S 27 
A1A0S H2  H2  H 0 1 N N N N N N -13.320 -3.378  47.416 7.605  1.127  1.598  H2  A1A0S 28 
A1A0S H1  H3  H 0 1 N N N N N N -12.179 -4.513  48.213 7.956  0.574  -0.058 H1  A1A0S 29 
A1A0S H3  H4  H 0 1 N N N N N N -11.717 -3.706  46.675 8.500  2.182  0.478  H3  A1A0S 30 
A1A0S H10 H5  H 0 1 N N N N N N -5.095  -13.457 41.637 -3.351 2.426  0.424  H10 A1A0S 31 
A1A0S H12 H6  H 0 1 N N N N N N -5.605  -10.706 40.465 -4.448 -0.039 1.770  H12 A1A0S 32 
A1A0S H11 H7  H 0 1 N N N N N N -4.260  -11.278 41.509 -3.530 1.321  2.475  H11 A1A0S 33 
A1A0S H13 H8  H 0 1 N N N N N N -4.240  -11.110 38.670 -6.405 0.943  2.424  H13 A1A0S 34 
A1A0S H14 H9  H 0 1 N N N N N N -3.045  -11.973 39.697 -5.487 2.303  3.130  H14 A1A0S 35 
A1A0S H16 H10 H 0 1 N N N N N N -4.806  -13.154 37.829 -7.183 2.582  0.957  H16 A1A0S 36 
A1A0S H15 H11 H 0 1 N N N N N N -3.885  -14.013 39.110 -5.760 3.636  1.230  H15 A1A0S 37 
A1A0S H17 H12 H 0 1 N N N N N N -6.763  -13.072 39.108 -5.296 2.750  -0.961 H17 A1A0S 38 
A1A0S H18 H13 H 0 1 N N N N N N -6.052  -14.580 39.776 -5.965 1.139  -0.541 H18 A1A0S 39 
A1A0S H19 H14 H 0 1 N N N N N N -8.034  -14.210 40.879 -4.208 1.349  -2.225 H19 A1A0S 40 
A1A0S H20 H15 H 0 1 N N N N N N -7.292  -14.503 42.489 -2.513 1.754  -1.865 H20 A1A0S 41 
A1A0S H21 H16 H 0 1 N N N N N N -9.740  -12.782 41.906 -3.557 -0.992 -2.694 H21 A1A0S 42 
A1A0S H22 H17 H 0 1 N N N N N N -9.735  -14.416 42.654 -2.647 0.134  -3.731 H22 A1A0S 43 
A1A0S H24 H18 H 0 1 N N N N N N -9.938  -12.579 44.336 -1.172 -1.621 -2.739 H24 A1A0S 44 
A1A0S H23 H19 H 0 1 N N N N N N -8.462  -13.576 44.569 -0.716 0.014  -2.200 H23 A1A0S 45 
A1A0S H27 H20 H 0 1 N N N N N N -5.152  -13.953 46.652 -0.371 -5.496 0.470  H27 A1A0S 46 
A1A0S H26 H21 H 0 1 N N N N N N -4.890  -12.230 47.086 -0.964 -4.846 2.017  H26 A1A0S 47 
A1A0S H25 H22 H 0 1 N N N N N N -6.267  -13.136 47.799 -2.101 -5.602 0.875  H25 A1A0S 48 
A1A0S H28 H23 H 0 1 N N N N N N -10.381 -10.352 44.373 2.111  -2.311 0.625  H28 A1A0S 49 
A1A0S H4  H24 H 0 1 N N N N N N -10.610 -5.678  47.349 4.082  2.711  -0.635 H4  A1A0S 50 
A1A0S H29 H25 H 0 1 N N N N N N -12.520 -9.054  44.288 4.525  -1.949 1.005  H29 A1A0S 51 
A1A0S H30 H26 H 0 1 N N N N N N -13.834 -7.125  44.971 6.461  -0.479 0.923  H30 A1A0S 52 
A1A0S H5  H27 H 0 1 N N N N N N -8.455  -6.980  47.416 1.672  2.352  -1.026 H5  A1A0S 53 
A1A0S H6  H28 H 0 1 N N N N N N -7.131  -8.894  46.712 -0.269 0.891  -0.949 H6  A1A0S 54 
A1A0S H7  H29 H 0 1 N N N N N N -8.641  -10.876 43.167 -2.431 -1.981 -0.649 H7  A1A0S 55 
A1A0S H9  H30 H 0 1 N N N N N N -6.214  -10.987 42.959 -1.442 0.813  0.081  H9  A1A0S 56 
A1A0S H8  H31 H 0 1 N N N N N N -6.216  -12.625 43.698 -2.352 -0.282 1.150  H8  A1A0S 57 
# 
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 
A1A0S C   O   SING N N 1  
A1A0S O   C1  SING N N 2  
A1A0S C1  C2  DOUB Y N 3  
A1A0S C2  C3  SING Y N 4  
A1A0S C3  C4  DOUB Y N 5  
A1A0S C4  C5  SING Y N 6  
A1A0S C5  C6  DOUB Y N 7  
A1A0S C6  C7  SING N N 8  
A1A0S C8  C7  SING N N 9  
A1A0S C8  C9  SING N N 10 
A1A0S C9  N   SING N N 11 
A1A0S C10 N   SING N N 12 
A1A0S C10 C11 SING N N 13 
A1A0S C11 C12 SING N N 14 
A1A0S C12 C13 SING N N 15 
A1A0S C13 C14 SING N N 16 
A1A0S C14 C10 SING N N 17 
A1A0S N   C15 SING N N 18 
A1A0S C15 C16 SING N N 19 
A1A0S C16 C17 SING N N 20 
A1A0S C17 C8  SING N N 21 
A1A0S C7  N1  DOUB N E 22 
A1A0S N1  O1  SING N N 23 
A1A0S O1  C18 SING N N 24 
A1A0S C19 C6  SING Y N 25 
A1A0S C20 C19 DOUB Y N 26 
A1A0S C3  C20 SING Y N 27 
A1A0S C21 C20 SING Y N 28 
A1A0S C22 C21 DOUB Y N 29 
A1A0S C1  C22 SING Y N 30 
A1A0S C   H2  SING N N 31 
A1A0S C   H1  SING N N 32 
A1A0S C   H3  SING N N 33 
A1A0S C10 H10 SING N N 34 
A1A0S C11 H12 SING N N 35 
A1A0S C11 H11 SING N N 36 
A1A0S C12 H13 SING N N 37 
A1A0S C12 H14 SING N N 38 
A1A0S C13 H16 SING N N 39 
A1A0S C13 H15 SING N N 40 
A1A0S C14 H17 SING N N 41 
A1A0S C14 H18 SING N N 42 
A1A0S C15 H19 SING N N 43 
A1A0S C15 H20 SING N N 44 
A1A0S C16 H21 SING N N 45 
A1A0S C16 H22 SING N N 46 
A1A0S C17 H24 SING N N 47 
A1A0S C17 H23 SING N N 48 
A1A0S C18 H27 SING N N 49 
A1A0S C18 H26 SING N N 50 
A1A0S C18 H25 SING N N 51 
A1A0S C19 H28 SING N N 52 
A1A0S C2  H4  SING N N 53 
A1A0S C21 H29 SING N N 54 
A1A0S C22 H30 SING N N 55 
A1A0S C4  H5  SING N N 56 
A1A0S C5  H6  SING N N 57 
A1A0S C8  H7  SING N N 58 
A1A0S C9  H9  SING N N 59 
A1A0S C9  H8  SING N N 60 
# 
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 
A1A0S SMILES           ACDLabs              12.01 "COc1ccc2cc(ccc2c1)C(=N\OC)\C1CCCN(C1)C1CCCC1"                                                                                                                     
A1A0S InChI            InChI                1.06  "InChI=1S/C23H30N2O2/c1-26-22-12-11-17-14-19(10-9-18(17)15-22)23(24-27-2)20-6-5-13-25(16-20)21-7-3-4-8-21/h9-12,14-15,20-21H,3-8,13,16H2,1-2H3/b24-23-/t20-/m1/s1" 
A1A0S InChIKey         InChI                1.06  OOQFGLNLHKAAOI-LRVSTDGRSA-N                                                                                                                                        
A1A0S SMILES_CANONICAL CACTVS               3.385 "CO/N=C([C@@H]1CCCN(C1)C2CCCC2)/c3ccc4cc(OC)ccc4c3"                                                                                                                
A1A0S SMILES           CACTVS               3.385 "CON=C([CH]1CCCN(C1)C2CCCC2)c3ccc4cc(OC)ccc4c3"                                                                                                                    
A1A0S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2cc(ccc2c1)/C(=N/OC)/[C@@H]3CCCN(C3)C4CCCC4"                                                                                                               
A1A0S SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc2cc(ccc2c1)C(=NOC)C3CCCN(C3)C4CCCC4"                                                                                                                       
# 
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 
A1A0S "SYSTEMATIC NAME" ACDLabs              12.01 "(E)-1-[(3R)-1-cyclopentylpiperidin-3-yl]-N-methoxy-1-(6-methoxynaphthalen-2-yl)methanimine"          
A1A0S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{E})-1-[(3~{R})-1-cyclopentylpiperidin-3-yl]-~{N}-methoxy-1-(6-methoxynaphthalen-2-yl)methanimine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A0S "Create component" 2024-08-02 RCSB 
A1A0S "Initial release"  2025-04-09 RCSB 
# 
