data_A1AD5
# 
_chem_comp.id                                    A1AD5 
_chem_comp.name                                  "methyl (2S,3R,3aS,4S,5aS,9aS,9bS)-3-methyl-2-[(2S,6S)-6-methylpiperidin-2-yl]dodecahydro-3,5a-epoxycyclopenta[a]naphthalene-4-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H35 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-05 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        361.518 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AD5 
_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        8VVG 
_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 
A1AD5 C4  C1  C 0 1 N N N N N N 167.842 156.229 128.653 -4.860 -0.377 -1.808 C4  A1AD5 1  
A1AD5 C3  C2  C 0 1 N N N N N N 169.358 156.176 128.848 -5.621 -0.217 -0.489 C3  A1AD5 2  
A1AD5 O3  O1  O 0 1 N N N N N N 161.751 161.233 129.316 3.619  -2.443 0.634  O3  A1AD5 3  
A1AD5 C2  C3  C 0 1 N N S N N N 169.938 157.483 129.373 -4.728 -0.673 0.668  C2  A1AD5 4  
A1AD5 O2  O2  O 0 1 N N N N N N 162.829 159.552 128.288 2.200  -2.307 -1.054 O2  A1AD5 5  
A1AD5 C1  C4  C 0 1 N N N N N N 171.373 157.314 129.836 -5.477 -0.496 1.990  C1  A1AD5 6  
A1AD5 O1  O3  O 0 1 N N N N N N 165.987 161.192 131.915 0.241  1.398  1.123  O1  A1AD5 7  
A1AD5 C10 C5  C 0 1 N N S N N N 164.563 158.885 131.721 0.757  -0.007 -1.270 C10 A1AD5 8  
A1AD5 C11 C6  C 0 1 N N N N N N 165.886 158.174 132.066 -0.603 0.580  -1.745 C11 A1AD5 9  
A1AD5 C12 C7  C 0 1 N N S N N N 164.194 159.921 132.830 1.617  1.196  -0.859 C12 A1AD5 10 
A1AD5 C13 C8  C 0 1 N N S N N N 164.590 161.321 132.335 1.588  1.352  0.664  C13 A1AD5 11 
A1AD5 C14 C9  C 0 1 N N N N N N 163.786 161.596 131.085 2.299  0.151  1.298  C14 A1AD5 12 
A1AD5 C15 C10 C 0 1 N N S N N N 163.888 160.678 130.106 1.552  -1.115 0.872  C15 A1AD5 13 
A1AD5 C16 C11 C 0 1 N N N N N N 162.744 159.923 133.312 3.062  1.019  -1.316 C16 A1AD5 14 
A1AD5 C17 C12 C 0 1 N N N N N N 162.519 161.008 134.374 3.856  2.273  -0.934 C17 A1AD5 15 
A1AD5 C18 C13 C 0 1 N N N N N N 162.997 162.388 133.917 3.799  2.490  0.578  C18 A1AD5 16 
A1AD5 C19 C14 C 0 1 N N N N N N 164.450 162.359 133.425 2.343  2.629  1.036  C19 A1AD5 17 
A1AD5 C20 C15 C 0 1 N N N N N N 167.008 161.019 129.760 -1.387 -0.307 1.857  C20 A1AD5 18 
A1AD5 C21 C16 C 0 1 N N N N N N 162.803 160.409 129.139 2.481  -1.998 0.080  C21 A1AD5 19 
A1AD5 C22 C17 C 0 1 N N N N N N 160.503 160.759 128.776 4.465  -3.290 -0.188 C22 A1AD5 20 
A1AD5 C5  C18 C 0 1 N N N N N N 167.157 156.795 129.896 -3.563 0.435  -1.742 C5  A1AD5 21 
A1AD5 C6  C19 C 0 1 N N S N N N 167.737 158.182 130.197 -2.730 -0.041 -0.549 C6  A1AD5 22 
A1AD5 C7  C20 C 0 1 N N S N N N 166.980 158.960 131.292 -1.442 0.781  -0.468 C7  A1AD5 23 
A1AD5 C8  C21 C 0 1 N N R N N N 166.246 160.242 130.820 -0.563 0.280  0.709  C8  A1AD5 24 
A1AD5 C9  C22 C 0 1 N N S N N N 164.896 159.610 130.379 0.352  -0.758 0.021  C9  A1AD5 25 
A1AD5 N1  N1  N 0 1 N N N N N N 169.152 157.976 130.513 -3.501 0.134  0.688  N1  A1AD5 26 
A1AD5 H1  H1  H 0 1 N N N N N N 167.611 156.871 127.790 -4.624 -1.429 -1.967 H1  A1AD5 27 
A1AD5 H2  H2  H 0 1 N N N N N N 167.466 155.212 128.465 -5.477 -0.012 -2.630 H2  A1AD5 28 
A1AD5 H3  H3  H 0 1 N N N N N N 169.591 155.376 129.566 -5.891 0.830  -0.349 H3  A1AD5 29 
A1AD5 H4  H4  H 0 1 N N N N N N 169.828 155.948 127.880 -6.524 -0.826 -0.513 H4  A1AD5 30 
A1AD5 H5  H5  H 0 1 N N N N N N 169.914 158.228 128.564 -4.470 -1.724 0.534  H5  A1AD5 31 
A1AD5 H6  H6  H 0 1 N N N N N N 171.755 158.277 130.207 -6.387 -1.096 1.975  H6  A1AD5 32 
A1AD5 H7  H7  H 0 1 N N N N N N 171.412 156.568 130.644 -4.841 -0.821 2.814  H7  A1AD5 33 
A1AD5 H8  H8  H 0 1 N N N N N N 171.993 156.974 128.993 -5.736 0.554  2.123  H8  A1AD5 34 
A1AD5 H9  H9  H 0 1 N N N N N N 163.749 158.158 131.580 1.237  -0.639 -2.016 H9  A1AD5 35 
A1AD5 H10 H10 H 0 1 N N N N N N 165.858 157.125 131.737 -0.445 1.535  -2.246 H10 A1AD5 36 
A1AD5 H11 H11 H 0 1 N N N N N N 166.075 158.214 133.149 -1.100 -0.120 -2.417 H11 A1AD5 37 
A1AD5 H12 H12 H 0 1 N N N N N N 164.827 159.694 133.701 1.207  2.101  -1.308 H12 A1AD5 38 
A1AD5 H13 H13 H 0 1 N N N N N N 164.118 162.562 130.677 3.330  0.106  0.948  H13 A1AD5 39 
A1AD5 H14 H14 H 0 1 N N N N N N 162.727 161.664 131.374 2.281  0.243  2.384  H14 A1AD5 40 
A1AD5 H15 H15 H 0 1 N N N N N N 164.517 161.271 129.426 1.218  -1.652 1.760  H15 A1AD5 41 
A1AD5 H16 H16 H 0 1 N N N N N N 162.081 160.115 132.456 3.497  0.148  -0.824 H16 A1AD5 42 
A1AD5 H17 H17 H 0 1 N N N N N N 162.508 158.940 133.746 3.091  0.883  -2.397 H17 A1AD5 43 
A1AD5 H18 H18 H 0 1 N N N N N N 161.443 161.064 134.598 4.894  2.152  -1.243 H18 A1AD5 44 
A1AD5 H19 H19 H 0 1 N N N N N N 163.069 160.729 135.285 3.427  3.139  -1.439 H19 A1AD5 45 
A1AD5 H20 H20 H 0 1 N N N N N N 162.922 163.088 134.762 4.256  1.639  1.082  H20 A1AD5 46 
A1AD5 H21 H21 H 0 1 N N N N N N 162.351 162.734 133.097 4.345  3.398  0.834  H21 A1AD5 47 
A1AD5 H22 H22 H 0 1 N N N N N N 165.116 162.104 134.262 1.884  3.484  0.539  H22 A1AD5 48 
A1AD5 H23 H23 H 0 1 N N N N N N 164.723 163.348 133.028 2.312  2.771  2.116  H23 A1AD5 49 
A1AD5 H24 H24 H 0 1 N N N N N N 167.939 161.414 130.192 -1.988 -1.137 1.485  H24 A1AD5 50 
A1AD5 H25 H25 H 0 1 N N N N N N 167.248 160.352 128.919 -0.718 -0.664 2.639  H25 A1AD5 51 
A1AD5 H26 H26 H 0 1 N N N N N N 166.388 161.854 129.401 -2.043 0.463  2.263  H26 A1AD5 52 
A1AD5 H27 H27 H 0 1 N N N N N N 159.713 161.499 128.972 3.912  -4.184 -0.479 H27 A1AD5 53 
A1AD5 H28 H28 H 0 1 N N N N N N 160.606 160.611 127.691 4.768  -2.744 -1.082 H28 A1AD5 54 
A1AD5 H29 H29 H 0 1 N N N N N N 160.236 159.804 129.253 5.351  -3.579 0.378  H29 A1AD5 55 
A1AD5 H30 H30 H 0 1 N N N N N N 166.075 156.879 129.715 -2.997 0.291  -2.662 H30 A1AD5 56 
A1AD5 H31 H31 H 0 1 N N N N N N 167.335 156.127 130.752 -3.801 1.492  -1.622 H31 A1AD5 57 
A1AD5 H32 H32 H 0 1 N N N N N N 167.673 158.773 129.272 -2.482 -1.094 -0.677 H32 A1AD5 58 
A1AD5 H33 H33 H 0 1 N N N N N N 167.728 159.277 132.034 -1.679 1.837  -0.337 H33 A1AD5 59 
A1AD5 H34 H34 H 0 1 N N N N N N 165.018 158.904 129.544 -0.216 -1.657 -0.216 H34 A1AD5 60 
A1AD5 H35 H35 H 0 1 N N N N N N 169.217 157.309 131.255 -3.711 1.107  0.849  H35 A1AD5 61 
# 
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 
A1AD5 O2  C21 DOUB N N 1  
A1AD5 C4  C3  SING N N 2  
A1AD5 C4  C5  SING N N 3  
A1AD5 C22 O3  SING N N 4  
A1AD5 C3  C2  SING N N 5  
A1AD5 C21 O3  SING N N 6  
A1AD5 C21 C15 SING N N 7  
A1AD5 C2  C1  SING N N 8  
A1AD5 C2  N1  SING N N 9  
A1AD5 C20 C8  SING N N 10 
A1AD5 C5  C6  SING N N 11 
A1AD5 C15 C9  SING N N 12 
A1AD5 C15 C14 SING N N 13 
A1AD5 C6  N1  SING N N 14 
A1AD5 C6  C7  SING N N 15 
A1AD5 C9  C8  SING N N 16 
A1AD5 C9  C10 SING N N 17 
A1AD5 C8  C7  SING N N 18 
A1AD5 C8  O1  SING N N 19 
A1AD5 C14 C13 SING N N 20 
A1AD5 C7  C11 SING N N 21 
A1AD5 C10 C11 SING N N 22 
A1AD5 C10 C12 SING N N 23 
A1AD5 O1  C13 SING N N 24 
A1AD5 C13 C12 SING N N 25 
A1AD5 C13 C19 SING N N 26 
A1AD5 C12 C16 SING N N 27 
A1AD5 C16 C17 SING N N 28 
A1AD5 C19 C18 SING N N 29 
A1AD5 C18 C17 SING N N 30 
A1AD5 C4  H1  SING N N 31 
A1AD5 C4  H2  SING N N 32 
A1AD5 C3  H3  SING N N 33 
A1AD5 C3  H4  SING N N 34 
A1AD5 C2  H5  SING N N 35 
A1AD5 C1  H6  SING N N 36 
A1AD5 C1  H7  SING N N 37 
A1AD5 C1  H8  SING N N 38 
A1AD5 C10 H9  SING N N 39 
A1AD5 C11 H10 SING N N 40 
A1AD5 C11 H11 SING N N 41 
A1AD5 C12 H12 SING N N 42 
A1AD5 C14 H13 SING N N 43 
A1AD5 C14 H14 SING N N 44 
A1AD5 C15 H15 SING N N 45 
A1AD5 C16 H16 SING N N 46 
A1AD5 C16 H17 SING N N 47 
A1AD5 C17 H18 SING N N 48 
A1AD5 C17 H19 SING N N 49 
A1AD5 C18 H20 SING N N 50 
A1AD5 C18 H21 SING N N 51 
A1AD5 C19 H22 SING N N 52 
A1AD5 C19 H23 SING N N 53 
A1AD5 C20 H24 SING N N 54 
A1AD5 C20 H25 SING N N 55 
A1AD5 C20 H26 SING N N 56 
A1AD5 C22 H27 SING N N 57 
A1AD5 C22 H28 SING N N 58 
A1AD5 C22 H29 SING N N 59 
A1AD5 C5  H30 SING N N 60 
A1AD5 C5  H31 SING N N 61 
A1AD5 C6  H32 SING N N 62 
A1AD5 C7  H33 SING N N 63 
A1AD5 C9  H34 SING N N 64 
A1AD5 N1  H35 SING N N 65 
# 
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 
A1AD5 SMILES           ACDLabs              12.01 "O=C(OC)C1CC23CCCCC3C3CC(C4CCCC(C)N4)C(C)(O2)C13"                                                                                                                            
A1AD5 InChI            InChI                1.06  "InChI=1S/C22H35NO3/c1-13-7-6-9-18(23-13)17-11-14-16-8-4-5-10-22(16)12-15(20(24)25-3)19(14)21(17,2)26-22/h13-19,23H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,18-,19-,21-,22-/m0/s1" 
A1AD5 InChIKey         InChI                1.06  CUSYMANURFYOFW-HDQLHDICSA-N                                                                                                                                                  
A1AD5 SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@H]1C[C@@]23CCCC[C@H]2[C@@H]4C[C@@H]([C@@H]5CCC[C@H](C)N5)[C@](C)(O3)[C@H]14"                                                                                      
A1AD5 SMILES           CACTVS               3.385 "COC(=O)[CH]1C[C]23CCCC[CH]2[CH]4C[CH]([CH]5CCC[CH](C)N5)[C](C)(O3)[CH]14"                                                                                                   
A1AD5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CCC[C@H](N1)[C@@H]2C[C@H]3[C@@H]4CCCC[C@]45C[C@@H]([C@H]3[C@]2(O5)C)C(=O)OC"                                                                                         
A1AD5 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCCC(N1)C2CC3C4CCCCC45CC(C3C2(O5)C)C(=O)OC"                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1AD5 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "methyl (2S,3R,3aS,4S,5aS,9aS,9bS)-3-methyl-2-[(2S,6S)-6-methylpiperidin-2-yl]dodecahydro-3,5a-epoxycyclopenta[a]naphthalene-4-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AD5 "Create component"   2024-02-05 RCSB 
A1AD5 "Modify coordinates" 2024-08-16 RCSB 
A1AD5 "Initial release"    2025-01-15 RCSB 
# 
