data_A1A0T
# 
_chem_comp.id                                    A1A0T 
_chem_comp.name                                  "[(3R)-1-cyclopentylpiperidin-3-yl](6-methoxynaphthalen-2-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H27 N 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                        337.455 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0T 
_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        9CYB 
_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 
A1A0T C10 C1  C 0 1 N N N N N N -27.612 -19.809 39.728 5.207  -0.453 -0.185 C10 A1A0T 1  
A1A0T C11 C2  C 0 1 N N N N N N -27.434 -19.269 38.310 6.400  0.264  0.471  C11 A1A0T 2  
A1A0T C12 C3  C 0 1 N N N N N N -28.719 -19.634 37.623 6.924  -0.674 1.577  C12 A1A0T 3  
A1A0T C13 C4  C 0 1 N N N N N N -29.117 -20.948 38.190 6.452  -2.082 1.136  C13 A1A0T 4  
A1A0T C14 C5  C 0 1 N N N N N N -28.466 -21.072 39.562 5.048  -1.802 0.545  C14 A1A0T 5  
A1A0T C15 C6  C 0 1 N N N N N N -25.433 -18.847 40.528 4.173  1.701  -0.575 C15 A1A0T 6  
A1A0T C16 C7  C 0 1 N N N N N N -24.101 -19.155 41.163 2.940  2.553  -0.265 C16 A1A0T 7  
A1A0T C18 C8  C 0 1 Y N N N N N -23.330 -22.838 43.930 -2.056 -0.628 -1.037 C18 A1A0T 8  
A1A0T C19 C9  C 0 1 Y N N N N N -22.518 -23.878 44.408 -3.339 -0.442 -0.506 C19 A1A0T 9  
A1A0T C20 C10 C 0 1 Y N N N N N -21.223 -24.131 43.909 -4.461 -1.059 -1.090 C20 A1A0T 10 
A1A0T C21 C11 C 0 1 Y N N N N N -20.467 -25.156 44.386 -5.696 -0.864 -0.556 C21 A1A0T 11 
A1A0T N   N1  N 0 1 N N N N N N -26.297 -20.074 40.441 3.988  0.352  -0.027 N   A1A0T 12 
A1A0T C   C12 C 0 1 N N N N N N -20.631 -27.910 46.653 -8.192 -0.544 0.419  C   A1A0T 13 
A1A0T O   O1  O 0 1 N N N N N N -20.136 -27.022 45.713 -7.117 0.124  1.082  O   A1A0T 14 
A1A0T C1  C13 C 0 1 Y N N N N N -20.977 -25.991 45.368 -5.871 -0.054 0.571  C1  A1A0T 15 
A1A0T C17 C14 C 0 1 N N N N N N -24.279 -19.739 42.565 1.703  1.896  -0.884 C17 A1A0T 16 
A1A0T C2  C15 C 0 1 Y N N N N N -22.228 -25.794 45.900 -4.795 0.565  1.167  C2  A1A0T 17 
A1A0T C3  C16 C 0 1 Y N N N N N -23.020 -24.715 45.431 -3.509 0.381  0.638  C3  A1A0T 18 
A1A0T C4  C17 C 0 1 Y N N N N N -24.324 -24.462 45.940 -2.390 1.000  1.225  C4  A1A0T 19 
A1A0T C5  C18 C 0 1 Y N N N N N -25.075 -23.448 45.439 -1.154 0.812  0.699  C5  A1A0T 20 
A1A0T C6  C19 C 0 1 Y N N N N N -24.596 -22.613 44.430 -0.970 -0.004 -0.435 C6  A1A0T 21 
A1A0T C7  C20 C 0 1 N N N N N N -25.431 -21.511 43.906 0.379  -0.200 -0.982 C7  A1A0T 22 
A1A0T C8  C21 C 0 1 N N R N N N -25.189 -20.977 42.514 1.561  0.475  -0.333 C8  A1A0T 23 
A1A0T C9  C22 C 0 1 N N N N N N -26.509 -20.635 41.835 2.834  -0.317 -0.642 C9  A1A0T 24 
A1A0T O1  O2  O 0 1 N N N N N N -26.341 -21.060 44.577 0.543  -0.904 -1.956 O1  A1A0T 25 
A1A0T H10 H1  H 0 1 N N N N N N -28.186 -19.075 40.312 5.409  -0.621 -1.243 H10 A1A0T 26 
A1A0T H11 H2  H 0 1 N N N N N N -27.292 -18.178 38.321 7.181  0.443  -0.268 H11 A1A0T 27 
A1A0T H12 H3  H 0 1 N N N N N N -26.576 -19.746 37.814 6.074  1.209  0.907  H12 A1A0T 28 
A1A0T H14 H4  H 0 1 N N N N N N -29.492 -18.878 37.827 8.012  -0.635 1.627  H14 A1A0T 29 
A1A0T H13 H5  H 0 1 N N N N N N -28.564 -19.716 36.537 6.487  -0.410 2.541  H13 A1A0T 30 
A1A0T H15 H6  H 0 1 N N N N N N -30.211 -20.999 38.288 7.117  -2.491 0.375  H15 A1A0T 31 
A1A0T H16 H7  H 0 1 N N N N N N -28.769 -21.760 37.535 6.384  -2.753 1.992  H16 A1A0T 32 
A1A0T H17 H8  H 0 1 N N N N N N -29.234 -21.123 40.348 4.308  -1.720 1.342  H17 A1A0T 33 
A1A0T H18 H9  H 0 1 N N N N N N -27.834 -21.971 39.608 4.767  -2.586 -0.159 H18 A1A0T 34 
A1A0T H19 H10 H 0 1 N N N N N N -25.264 -18.456 39.514 4.310  1.640  -1.655 H19 A1A0T 35 
A1A0T H20 H11 H 0 1 N N N N N N -25.950 -18.087 41.132 5.054  2.159  -0.123 H20 A1A0T 36 
A1A0T H21 H12 H 0 1 N N N N N N -23.565 -19.883 40.537 2.811  2.626  0.815  H21 A1A0T 37 
A1A0T H22 H13 H 0 1 N N N N N N -23.514 -18.228 41.232 3.071  3.550  -0.685 H22 A1A0T 38 
A1A0T H25 H14 H 0 1 N N N N N N -22.953 -22.195 43.148 -1.911 -1.255 -1.904 H25 A1A0T 39 
A1A0T H26 H15 H 0 1 N N N N N N -20.823 -23.497 43.131 -4.342 -1.687 -1.961 H26 A1A0T 40 
A1A0T H27 H16 H 0 1 N N N N N N -19.471 -25.319 44.001 -6.553 -1.340 -1.009 H27 A1A0T 41 
A1A0T H1  H18 H 0 1 N N N N N N -19.881 -28.689 46.853 -8.019 -1.619 0.439  H1  A1A0T 42 
A1A0T H3  H19 H 0 1 N N N N N N -20.856 -27.370 47.585 -9.129 -0.317 0.928  H3  A1A0T 43 
A1A0T H2  H20 H 0 1 N N N N N N -21.550 -28.376 46.268 -8.249 -0.203 -0.615 H2  A1A0T 44 
A1A0T H24 H21 H 0 1 N N N N N N -23.296 -20.027 42.966 0.817  2.476  -0.629 H24 A1A0T 45 
A1A0T H23 H22 H 0 1 N N N N N N -24.734 -18.981 43.219 1.815  1.858  -1.967 H23 A1A0T 46 
A1A0T H4  H23 H 0 1 N N N N N N -22.605 -26.454 46.667 -4.941 1.189  2.037  H4  A1A0T 47 
A1A0T H5  H24 H 0 1 N N N N N N -24.720 -25.081 46.731 -2.515 1.627  2.096  H5  A1A0T 48 
A1A0T H6  H25 H 0 1 N N N N N N -26.068 -23.284 45.831 -0.301 1.291  1.156  H6  A1A0T 49 
A1A0T H7  H26 H 0 1 N N N N N N -24.683 -21.754 41.922 1.409  0.515  0.745  H7  A1A0T 50 
A1A0T H9  H27 H 0 1 N N N N N N -27.119 -21.547 41.763 2.976  -0.369 -1.721 H9  A1A0T 51 
A1A0T H8  H28 H 0 1 N N N N N N -27.039 -19.887 42.443 2.741  -1.325 -0.239 H8  A1A0T 52 
# 
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 
A1A0T C   O   SING N N 1  
A1A0T O   C1  SING N N 2  
A1A0T C1  C2  DOUB Y N 3  
A1A0T C2  C3  SING Y N 4  
A1A0T C3  C4  DOUB Y N 5  
A1A0T C4  C5  SING Y N 6  
A1A0T C5  C6  DOUB Y N 7  
A1A0T C6  C7  SING N N 8  
A1A0T C8  C7  SING N N 9  
A1A0T C8  C9  SING N N 10 
A1A0T C9  N   SING N N 11 
A1A0T C10 N   SING N N 12 
A1A0T C10 C11 SING N N 13 
A1A0T C11 C12 SING N N 14 
A1A0T C12 C13 SING N N 15 
A1A0T C13 C14 SING N N 16 
A1A0T C14 C10 SING N N 17 
A1A0T N   C15 SING N N 18 
A1A0T C15 C16 SING N N 19 
A1A0T C16 C17 SING N N 20 
A1A0T C17 C8  SING N N 21 
A1A0T C7  O1  DOUB N N 22 
A1A0T C18 C6  SING Y N 23 
A1A0T C19 C18 DOUB Y N 24 
A1A0T C3  C19 SING Y N 25 
A1A0T C20 C19 SING Y N 26 
A1A0T C21 C20 DOUB Y N 27 
A1A0T C1  C21 SING Y N 28 
A1A0T C10 H10 SING N N 29 
A1A0T C11 H11 SING N N 30 
A1A0T C11 H12 SING N N 31 
A1A0T C12 H14 SING N N 32 
A1A0T C12 H13 SING N N 33 
A1A0T C13 H15 SING N N 34 
A1A0T C13 H16 SING N N 35 
A1A0T C14 H17 SING N N 36 
A1A0T C14 H18 SING N N 37 
A1A0T C15 H19 SING N N 38 
A1A0T C15 H20 SING N N 39 
A1A0T C16 H21 SING N N 40 
A1A0T C16 H22 SING N N 41 
A1A0T C18 H25 SING N N 42 
A1A0T C20 H26 SING N N 43 
A1A0T C21 H27 SING N N 44 
A1A0T C   H1  SING N N 45 
A1A0T C   H3  SING N N 46 
A1A0T C   H2  SING N N 47 
A1A0T C17 H24 SING N N 48 
A1A0T C17 H23 SING N N 49 
A1A0T C2  H4  SING N N 50 
A1A0T C4  H5  SING N N 51 
A1A0T C5  H6  SING N N 52 
A1A0T C8  H7  SING N N 53 
A1A0T C9  H9  SING N N 54 
A1A0T C9  H8  SING N N 55 
# 
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 
A1A0T SMILES           ACDLabs              12.01 "COc1ccc2cc(ccc2c1)C(=O)C1CCCN(C1)C1CCCC1"                                                                                                        
A1A0T InChI            InChI                1.06  "InChI=1S/C22H27NO2/c1-25-21-11-10-16-13-18(9-8-17(16)14-21)22(24)19-5-4-12-23(15-19)20-6-2-3-7-20/h8-11,13-14,19-20H,2-7,12,15H2,1H3/t19-/m1/s1" 
A1A0T InChIKey         InChI                1.06  JNSVKSRNLAOUJI-LJQANCHMSA-N                                                                                                                       
A1A0T SMILES_CANONICAL CACTVS               3.385 "COc1ccc2cc(ccc2c1)C(=O)[C@@H]3CCCN(C3)C4CCCC4"                                                                                                   
A1A0T SMILES           CACTVS               3.385 "COc1ccc2cc(ccc2c1)C(=O)[CH]3CCCN(C3)C4CCCC4"                                                                                                     
A1A0T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2cc(ccc2c1)C(=O)[C@@H]3CCCN(C3)C4CCCC4"                                                                                                   
A1A0T SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc2cc(ccc2c1)C(=O)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 
A1A0T "SYSTEMATIC NAME" ACDLabs              12.01 "[(3R)-1-cyclopentylpiperidin-3-yl](6-methoxynaphthalen-2-yl)methanone"     
A1A0T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(3~{R})-1-cyclopentylpiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A0T "Create component" 2024-08-02 RCSB 
A1A0T "Initial release"  2025-04-09 RCSB 
# 
