data_A1A0V
# 
_chem_comp.id                                    A1A0V 
_chem_comp.name                                  "{(3R)-1-[(1s,4S)-4-hydroxycyclohexyl]piperidin-3-yl}(6-methoxynaphthalen-2-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H29 N O3" 
_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                        367.481 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0V 
_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        9CYK 
_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 
A1A0V O1  O1  O 0 1 N N N N N N -29.065 -21.074 36.513 -6.692 1.735  1.789  O1  A1A0V 1  
A1A0V C1  C1  C 0 1 Y N N N N N -21.481 -26.159 45.441 6.474  0.367  0.568  C1  A1A0V 2  
A1A0V C2  C2  C 0 1 Y N N N N N -22.742 -25.952 45.933 5.419  -0.139 1.294  C2  A1A0V 3  
A1A0V C3  C3  C 0 1 Y N N N N N -23.539 -24.876 45.439 4.136  -0.161 0.727  C3  A1A0V 4  
A1A0V C4  C4  C 0 1 Y N N N N N -24.856 -24.626 45.898 3.037  -0.671 1.445  C4  A1A0V 5  
A1A0V C5  C5  C 0 1 Y N N N N N -25.602 -23.594 45.393 1.804  -0.686 0.880  C5  A1A0V 6  
A1A0V C6  C6  C 0 1 Y N N N N N -25.074 -22.740 44.424 1.602  -0.193 -0.425 C6  A1A0V 7  
A1A0V C7  C7  C 0 1 N N N N N N -25.936 -21.655 43.862 0.257  -0.219 -1.015 C7  A1A0V 8  
A1A0V C8  C8  C 0 1 N N R N N N -25.629 -21.076 42.487 -0.902 -0.771 -0.225 C8  A1A0V 9  
A1A0V C9  C9  C 0 1 N N N N N N -26.932 -20.825 41.751 -2.207 -0.153 -0.733 C9  A1A0V 10 
A1A0V C10 C10 C 0 1 N N N N N N -28.088 -20.070 39.718 -4.593 -0.036 -0.342 C10 A1A0V 11 
A1A0V C11 C11 C 0 1 N N N N N N -28.012 -19.204 38.469 -5.746 -0.638 0.463  C11 A1A0V 12 
A1A0V C12 C12 C 0 1 N N N N N N -29.386 -19.082 37.824 -7.053 0.061  0.084  C12 A1A0V 13 
A1A0V C13 C13 C 0 1 N N N N N N -29.932 -20.442 37.450 -6.941 1.555  0.393  C13 A1A0V 14 
A1A0V O2  O2  O 0 1 N N N N N N -26.883 -21.229 44.494 0.079  0.204  -2.138 O2  A1A0V 15 
A1A0V C14 C14 C 0 1 N N N N N N -30.059 -21.295 38.691 -5.788 2.157  -0.412 C14 A1A0V 16 
A1A0V C15 C15 C 0 1 N N N N N N -28.715 -21.424 39.403 -4.481 1.458  -0.032 C15 A1A0V 17 
A1A0V N   N1  N 0 1 N N N N N N -26.728 -20.227 40.388 -3.338 -0.707 0.022  N   A1A0V 18 
A1A0V C   C16 C 0 1 N N N N N N -21.399 -28.256 46.633 8.771  0.921  0.311  C   A1A0V 19 
A1A0V O   O3  O 0 1 N N N N N N -20.730 -27.211 45.912 7.718  0.384  1.114  O   A1A0V 20 
A1A0V C16 C17 C 0 1 N N N N N N -25.961 -18.941 40.518 -3.443 -2.159 -0.168 C16 A1A0V 21 
A1A0V C17 C18 C 0 1 N N N N N N -24.634 -19.155 41.218 -2.175 -2.837 0.356  C17 A1A0V 22 
A1A0V C18 C19 C 0 1 N N N N N N -24.832 -19.779 42.596 -0.961 -2.291 -0.400 C18 A1A0V 23 
A1A0V C19 C20 C 0 1 Y N N N N N -23.806 -22.959 43.944 2.667  0.318  -1.157 C19 A1A0V 24 
A1A0V C20 C21 C 0 1 Y N N N N N -23.011 -24.033 44.433 3.947  0.339  -0.587 C20 A1A0V 25 
A1A0V C21 C22 C 0 1 Y N N N N N -21.690 -24.269 43.977 5.049  0.849  -1.301 C21 A1A0V 26 
A1A0V C22 C23 C 0 1 Y N N N N N -20.945 -25.302 44.480 6.281  0.859  -0.728 C22 A1A0V 27 
A1A0V H16 H1  H 0 1 N N N N N N -29.414 -21.927 36.283 -6.609 2.660  2.058  H16 A1A0V 28 
A1A0V H4  H2  H 0 1 N N N N N N -23.135 -26.605 46.698 5.578  -0.516 2.293  H4  A1A0V 29 
A1A0V H5  H3  H 0 1 N N N N N N -25.280 -25.262 46.661 3.176  -1.053 2.445  H5  A1A0V 30 
A1A0V H6  H4  H 0 1 N N N N N N -26.610 -23.440 45.749 0.967  -1.079 1.437  H6  A1A0V 31 
A1A0V H7  H5  H 0 1 N N N N N N -25.036 -21.808 41.919 -0.771 -0.530 0.830  H7  A1A0V 32 
A1A0V H8  H6  H 0 1 N N N N N N -27.462 -21.783 41.638 -2.174 0.928  -0.597 H8  A1A0V 33 
A1A0V H9  H7  H 0 1 N N N N N N -27.545 -20.135 42.349 -2.329 -0.382 -1.791 H9  A1A0V 34 
A1A0V H10 H8  H 0 1 N N N N N N -28.750 -19.560 40.433 -4.782 -0.173 -1.407 H10 A1A0V 35 
A1A0V H11 H9  H 0 1 N N N N N N -27.650 -18.202 38.744 -5.826 -1.703 0.243  H11 A1A0V 36 
A1A0V H12 H10 H 0 1 N N N N N N -27.314 -19.662 37.752 -5.556 -0.501 1.528  H12 A1A0V 37 
A1A0V H13 H11 H 0 1 N N N N N N -30.075 -18.600 38.534 -7.242 -0.076 -0.981 H13 A1A0V 38 
A1A0V H14 H12 H 0 1 N N N N N N -29.304 -18.465 36.917 -7.874 -0.369 0.658  H14 A1A0V 39 
A1A0V H15 H13 H 0 1 N N N N N N -30.931 -20.312 37.007 -7.872 2.053  0.123  H15 A1A0V 40 
A1A0V H18 H14 H 0 1 N N N N N N -30.785 -20.831 39.374 -5.977 2.020  -1.476 H18 A1A0V 41 
A1A0V H17 H15 H 0 1 N N N N N N -30.413 -22.297 38.405 -5.708 3.222  -0.191 H17 A1A0V 42 
A1A0V H19 H16 H 0 1 N N N N N N -28.866 -21.970 40.346 -4.291 1.596  1.032  H19 A1A0V 43 
A1A0V H20 H17 H 0 1 N N N N N N -28.027 -21.990 38.758 -3.659 1.888  -0.606 H20 A1A0V 44 
A1A0V H3  H19 H 0 1 N N N N N N -20.667 -29.017 46.940 8.862  0.340  -0.606 H3  A1A0V 45 
A1A0V H1  H20 H 0 1 N N N N N N -21.884 -27.833 47.525 8.546  1.959  0.063  H1  A1A0V 46 
A1A0V H2  H21 H 0 1 N N N N N N -22.159 -28.719 45.987 9.709  0.876  0.865  H2  A1A0V 47 
A1A0V H22 H22 H 0 1 N N N N N N -25.774 -18.533 39.514 -4.308 -2.535 0.378  H22 A1A0V 48 
A1A0V H21 H23 H 0 1 N N N N N N -26.560 -18.224 41.099 -3.560 -2.379 -1.229 H21 A1A0V 49 
A1A0V H23 H24 H 0 1 N N N N N N -24.010 -19.824 40.607 -2.065 -2.629 1.421  H23 A1A0V 50 
A1A0V H24 H25 H 0 1 N N N N N N -24.128 -18.185 41.333 -2.247 -3.913 0.201  H24 A1A0V 51 
A1A0V H25 H26 H 0 1 N N N N N N -23.849 -19.995 43.040 -1.052 -2.533 -1.459 H25 A1A0V 52 
A1A0V H26 H27 H 0 1 N N N N N N -25.378 -19.072 43.238 -0.051 -2.739 0.000  H26 A1A0V 53 
A1A0V H27 H28 H 0 1 N N N N N N -23.406 -22.305 43.183 2.510  0.695  -2.156 H27 A1A0V 54 
A1A0V H28 H29 H 0 1 N N N N N N -21.265 -23.625 43.222 4.915  1.231  -2.302 H28 A1A0V 55 
A1A0V H29 H30 H 0 1 N N N N N N -19.935 -25.454 44.130 7.122  1.251  -1.280 H29 A1A0V 56 
# 
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 
A1A0V C   O   SING N N 1  
A1A0V O   C1  SING N N 2  
A1A0V C1  C2  DOUB Y N 3  
A1A0V C2  C3  SING Y N 4  
A1A0V C3  C4  DOUB Y N 5  
A1A0V C4  C5  SING Y N 6  
A1A0V C5  C6  DOUB Y N 7  
A1A0V C6  C7  SING N N 8  
A1A0V C8  C7  SING N N 9  
A1A0V C8  C9  SING N N 10 
A1A0V C9  N   SING N N 11 
A1A0V C10 N   SING N N 12 
A1A0V C10 C11 SING N N 13 
A1A0V C11 C12 SING N N 14 
A1A0V C12 C13 SING N N 15 
A1A0V O1  C13 SING N N 16 
A1A0V C13 C14 SING N N 17 
A1A0V C14 C15 SING N N 18 
A1A0V C15 C10 SING N N 19 
A1A0V N   C16 SING N N 20 
A1A0V C16 C17 SING N N 21 
A1A0V C17 C18 SING N N 22 
A1A0V C18 C8  SING N N 23 
A1A0V C7  O2  DOUB N N 24 
A1A0V C19 C6  SING Y N 25 
A1A0V C20 C19 DOUB Y N 26 
A1A0V C3  C20 SING Y N 27 
A1A0V C21 C20 SING Y N 28 
A1A0V C22 C21 DOUB Y N 29 
A1A0V C1  C22 SING Y N 30 
A1A0V O1  H16 SING N N 31 
A1A0V C2  H4  SING N N 32 
A1A0V C4  H5  SING N N 33 
A1A0V C5  H6  SING N N 34 
A1A0V C8  H7  SING N N 35 
A1A0V C9  H8  SING N N 36 
A1A0V C9  H9  SING N N 37 
A1A0V C10 H10 SING N N 38 
A1A0V C11 H11 SING N N 39 
A1A0V C11 H12 SING N N 40 
A1A0V C12 H13 SING N N 41 
A1A0V C12 H14 SING N N 42 
A1A0V C13 H15 SING N N 43 
A1A0V C14 H18 SING N N 44 
A1A0V C14 H17 SING N N 45 
A1A0V C15 H19 SING N N 46 
A1A0V C15 H20 SING N N 47 
A1A0V C   H3  SING N N 48 
A1A0V C   H1  SING N N 49 
A1A0V C   H2  SING N N 50 
A1A0V C16 H22 SING N N 51 
A1A0V C16 H21 SING N N 52 
A1A0V C17 H23 SING N N 53 
A1A0V C17 H24 SING N N 54 
A1A0V C18 H25 SING N N 55 
A1A0V C18 H26 SING N N 56 
A1A0V C19 H27 SING N N 57 
A1A0V C21 H28 SING N N 58 
A1A0V C22 H29 SING N N 59 
# 
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 
A1A0V SMILES           ACDLabs              12.01 "COc1ccc2cc(ccc2c1)C(=O)C1CCCN(C1)C1CCC(O)CC1"                                                                                                                            
A1A0V InChI            InChI                1.06  "InChI=1S/C23H29NO3/c1-27-22-11-6-16-13-18(5-4-17(16)14-22)23(26)19-3-2-12-24(15-19)20-7-9-21(25)10-8-20/h4-6,11,13-14,19-21,25H,2-3,7-10,12,15H2,1H3/t19-,20-,21+/m1/s1" 
A1A0V InChIKey         InChI                1.06  GSSMSWNJYKSGQN-NJYVYQBISA-N                                                                                                                                               
A1A0V SMILES_CANONICAL CACTVS               3.385 "COc1ccc2cc(ccc2c1)C(=O)[C@@H]3CCCN(C3)[C@H]4CC[C@@H](O)CC4"                                                                                                              
A1A0V SMILES           CACTVS               3.385 "COc1ccc2cc(ccc2c1)C(=O)[CH]3CCCN(C3)[CH]4CC[CH](O)CC4"                                                                                                                   
A1A0V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2cc(ccc2c1)C(=O)[C@@H]3CCCN(C3)C4CCC(CC4)O"                                                                                                                       
A1A0V SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc2cc(ccc2c1)C(=O)C3CCCN(C3)C4CCC(CC4)O"                                                                                                                            
# 
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 
A1A0V "SYSTEMATIC NAME" ACDLabs              12.01 "{(3R)-1-[(1s,4S)-4-hydroxycyclohexyl]piperidin-3-yl}(6-methoxynaphthalen-2-yl)methanone" 
A1A0V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(6-methoxynaphthalen-2-yl)-[(3~{R})-1-(4-oxidanylcyclohexyl)piperidin-3-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 
A1A0V "Create component" 2024-08-02 RCSB 
A1A0V "Initial release"  2025-04-09 RCSB 
# 
