data_A1MCX
# 
_chem_comp.id                                    A1MCX 
_chem_comp.name                                  
;(2~{S})-2-[(3~{a}~{R},7~{a}~{R})-1'-ethyl-5'-methyl-spiro[1,3,3~{a},4,5,6,7,7~{a}-octahydroindene-2,3'-indene]-4'-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H36 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-12-04 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        396.562 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1MCX 
_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        20XX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1MCX C1  C1  C 0 1 N N N N N N 9.109  46.537 -6.628  -1.452 1.202  -0.013 C1  A1MCX 1  
A1MCX C2  C2  C 0 1 N N N N N N 9.077  45.259 -5.752  -0.678 1.621  -1.283 C2  A1MCX 2  
A1MCX C3  C3  C 0 1 N N N N N N 9.091  46.047 -8.094  -0.698 1.789  1.196  C3  A1MCX 3  
A1MCX C4  C4  C 0 1 Y N N N N N 10.110 49.916 -5.568  -3.318 -1.925 0.180  C4  A1MCX 4  
A1MCX C5  C5  C 0 1 Y N N N N N 11.569 47.574 -6.329  -0.614 -1.303 0.160  C5  A1MCX 5  
A1MCX C6  C6  C 0 1 N N S N N N 12.344 46.319 -6.729  0.856  -0.972 0.148  C6  A1MCX 6  
A1MCX C7  C7  C 0 1 N N N N N N 12.881 46.370 -8.195  1.336  -0.766 1.562  C7  A1MCX 7  
A1MCX C11 C8  C 0 1 N N N N N N 13.337 45.285 -4.628  2.815  -1.653 -1.054 C11 A1MCX 8  
A1MCX C12 C9  C 0 1 N N N N N N 14.715 45.034 -4.020  3.703  -0.978 -0.008 C12 A1MCX 9  
A1MCX C13 C10 C 0 1 N N N N N N 12.586 46.165 -3.626  2.531  -0.672 -2.194 C13 A1MCX 10 
A1MCX C14 C11 C 0 1 Y N N N N N 11.489 49.922 -5.588  -2.374 -2.929 0.255  C14 A1MCX 11 
A1MCX C15 C12 C 0 1 Y N N N N N 12.229 48.786 -5.960  -1.026 -2.622 0.245  C15 A1MCX 12 
A1MCX C16 C13 C 0 1 N N N N N N 13.722 48.975 -5.925  -0.003 -3.725 0.327  C16 A1MCX 13 
A1MCX C17 C14 C 0 1 Y N N N N N 9.461  48.757 -5.925  -2.912 -0.592 0.094  C17 A1MCX 14 
A1MCX C18 C15 C 0 1 Y N N N N N 10.156 47.590 -6.304  -1.545 -0.294 0.086  C18 A1MCX 15 
A1MCX C19 C16 C 0 1 N N N N N N 7.820  47.304 -6.363  -2.865 1.712  -0.061 C19 A1MCX 16 
A1MCX C20 C17 C 0 1 N N N N N N 8.021  48.560 -5.969  -3.677 0.667  0.001  C20 A1MCX 17 
A1MCX C21 C18 C 0 1 N N N N N N 12.529 43.995 -4.802  3.528  -2.887 -1.610 C21 A1MCX 18 
A1MCX C22 C19 C 0 1 N N N N N N 7.051  49.632 -5.614  -5.181 0.752  -0.019 C22 A1MCX 19 
A1MCX C23 C20 C 0 1 N N N N N N 5.587  49.251 -5.777  -5.683 0.559  -1.452 C23 A1MCX 20 
A1MCX C24 C21 C 0 1 N N R N N N 8.381  44.708 -7.973  0.437  2.612  0.592  C24 A1MCX 21 
A1MCX C25 C22 C 0 1 N N R N N N 9.053  44.108 -6.749  0.736  1.882  -0.746 C25 A1MCX 22 
A1MCX C26 C23 C 0 1 N N N N N N 8.325  42.856 -6.312  1.595  2.818  -1.577 C26 A1MCX 23 
A1MCX C27 C24 C 0 1 N N N N N N 8.326  41.850 -7.463  2.928  2.995  -0.831 C27 A1MCX 24 
A1MCX C28 C25 C 0 1 N N N N N N 7.799  42.440 -8.771  2.713  3.540  0.578  C28 A1MCX 25 
A1MCX C29 C26 C 0 1 N N N N N N 8.490  43.752 -9.142  1.732  2.665  1.376  C29 A1MCX 26 
A1MCX O10 O1  O 0 1 N N N N N N 13.445 46.023 -5.838  1.582  -2.049 -0.449 O10 A1MCX 27 
A1MCX O8  O2  O 0 1 N N N N N N 12.085 46.925 -9.001  0.865  0.260  2.288  O8  A1MCX 28 
A1MCX O9  O3  O 0 1 N N N N N N 14.017 45.904 -8.450  2.144  -1.525 2.043  O9  A1MCX 29 
A1MCX H30 H1  H 0 1 N N N N N N 9.972  45.202 -5.116  -0.670 0.814  -2.015 H30 A1MCX 30 
A1MCX H31 H2  H 0 1 N N N N N N 8.177  45.244 -5.120  -1.102 2.529  -1.712 H31 A1MCX 31 
A1MCX H32 H3  H 0 1 N N N N N N 10.111 45.924 -8.487  -1.359 2.427  1.782  H32 A1MCX 32 
A1MCX H33 H4  H 0 1 N N N N N N 8.531  46.739 -8.740  -0.297 0.988  1.818  H33 A1MCX 33 
A1MCX H34 H5  H 0 1 N N N N N N 9.555  50.797 -5.280  -4.370 -2.171 0.188  H34 A1MCX 34 
A1MCX H35 H6  H 0 1 N N N N N N 11.637 45.478 -6.684  1.020  -0.061 -0.427 H35 A1MCX 35 
A1MCX H36 H7  H 0 1 N N N N N N 14.606 44.462 -3.086  3.905  -1.677 0.803  H36 A1MCX 36 
A1MCX H37 H8  H 0 1 N N N N N N 15.330 44.462 -4.730  4.643  -0.676 -0.470 H37 A1MCX 37 
A1MCX H38 H9  H 0 1 N N N N N N 15.202 45.997 -3.806  3.195  -0.099 0.388  H38 A1MCX 38 
A1MCX H39 H10 H 0 1 N N N N N N 12.481 45.628 -2.672  1.973  0.181  -1.808 H39 A1MCX 39 
A1MCX H40 H11 H 0 1 N N N N N N 13.148 47.096 -3.462  3.474  -0.327 -2.618 H40 A1MCX 40 
A1MCX H41 H12 H 0 1 N N N N N N 11.589 46.404 -4.024  1.946  -1.170 -2.966 H41 A1MCX 41 
A1MCX H42 H13 H 0 1 N N N N N N 12.015 50.824 -5.310  -2.690 -3.959 0.323  H42 A1MCX 42 
A1MCX H43 H14 H 0 1 N N N N N N 14.070 49.333 -6.905  0.252  -4.060 -0.679 H43 A1MCX 43 
A1MCX H44 H15 H 0 1 N N N N N N 13.980 49.714 -5.152  0.894  -3.354 0.824  H44 A1MCX 44 
A1MCX H45 H16 H 0 1 N N N N N N 14.207 48.016 -5.692  -0.413 -4.560 0.894  H45 A1MCX 45 
A1MCX H46 H17 H 0 1 N N N N N N 6.838  46.871 -6.483  -3.166 2.746  -0.133 H46 A1MCX 46 
A1MCX H47 H18 H 0 1 N N N N N N 12.475 43.463 -3.841  2.895  -3.368 -2.356 H47 A1MCX 47 
A1MCX H48 H19 H 0 1 N N N N N N 11.512 44.242 -5.141  4.469  -2.586 -2.072 H48 A1MCX 48 
A1MCX H49 H20 H 0 1 N N N N N N 13.019 43.353 -5.549  3.730  -3.586 -0.799 H49 A1MCX 49 
A1MCX H50 H21 H 0 1 N N N N N N 7.252  50.501 -6.258  -5.598 -0.026 0.620  H50 A1MCX 50 
A1MCX H51 H22 H 0 1 N N N N N N 7.217  49.908 -4.562  -5.495 1.730  0.347  H51 A1MCX 51 
A1MCX H52 H23 H 0 1 N N N N N N 4.952  50.103 -5.492  -5.266 1.337  -2.091 H52 A1MCX 52 
A1MCX H53 H24 H 0 1 N N N N N N 5.392  48.983 -6.826  -5.370 -0.419 -1.818 H53 A1MCX 53 
A1MCX H54 H25 H 0 1 N N N N N N 5.358  48.391 -5.131  -6.771 0.620  -1.467 H54 A1MCX 54 
A1MCX H55 H26 H 0 1 N N N N N N 7.318  44.884 -7.749  0.089  3.625  0.389  H55 A1MCX 55 
A1MCX H56 H27 H 0 1 N N N N N N 10.089 43.844 -7.008  1.252  0.940  -0.560 H56 A1MCX 56 
A1MCX H57 H28 H 0 1 N N N N N N 7.288  43.107 -6.043  1.775  2.381  -2.560 H57 A1MCX 57 
A1MCX H58 H29 H 0 1 N N N N N N 8.834  42.419 -5.440  1.098  3.782  -1.684 H58 A1MCX 58 
A1MCX H59 H30 H 0 1 N N N N N N 7.692  40.996 -7.183  3.431  2.030  -0.767 H59 A1MCX 59 
A1MCX H60 H31 H 0 1 N N N N N N 9.357  41.503 -7.625  3.558  3.688  -1.388 H60 A1MCX 60 
A1MCX H61 H32 H 0 1 N N N N N N 6.720  42.627 -8.664  3.670  3.568  1.098  H61 A1MCX 61 
A1MCX H62 H33 H 0 1 N N N N N N 7.966  41.712 -9.579  2.314  4.552  0.512  H62 A1MCX 62 
A1MCX H63 H34 H 0 1 N N N N N N 9.550  43.561 -9.366  1.554  3.106  2.357  H63 A1MCX 63 
A1MCX H64 H35 H 0 1 N N N N N N 8.002  44.190 -10.025 2.139  1.660  1.489  H64 A1MCX 64 
A1MCX H1  H36 H 0 1 N N N N N N 12.474 46.946 -9.867  1.202  0.351  3.190  H1  A1MCX 65 
# 
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 
A1MCX C28 C29 SING N N 1  
A1MCX C29 C24 SING N N 2  
A1MCX C7  O9  DOUB N N 3  
A1MCX C27 C28 SING N N 4  
A1MCX O8  C7  SING N N 5  
A1MCX C24 C3  SING N N 6  
A1MCX C3  C1  SING N N 7  
A1MCX C6  C7  SING N N 8  
A1MCX C24 C25 SING N N 9  
A1MCX C26 C27 SING N N 10 
A1MCX C19 C1  SING N N 11 
A1MCX C1  C18 SING N N 12 
A1MCX C1  C2  SING N N 13 
A1MCX C20 C19 DOUB N N 14 
A1MCX C5  C6  SING N N 15 
A1MCX O10 C6  SING N N 16 
A1MCX C25 C26 SING N N 17 
A1MCX C2  C25 SING N N 18 
A1MCX C18 C5  DOUB Y N 19 
A1MCX C17 C18 SING Y N 20 
A1MCX C15 C5  SING Y N 21 
A1MCX C23 C22 SING N N 22 
A1MCX C17 C20 SING N N 23 
A1MCX C22 C20 SING N N 24 
A1MCX C4  C17 DOUB Y N 25 
A1MCX C16 C15 SING N N 26 
A1MCX C14 C15 DOUB Y N 27 
A1MCX C4  C14 SING Y N 28 
A1MCX C11 O10 SING N N 29 
A1MCX C12 C11 SING N N 30 
A1MCX C13 C11 SING N N 31 
A1MCX C21 C11 SING N N 32 
A1MCX C2  H30 SING N N 33 
A1MCX C2  H31 SING N N 34 
A1MCX C3  H32 SING N N 35 
A1MCX C3  H33 SING N N 36 
A1MCX C4  H34 SING N N 37 
A1MCX C6  H35 SING N N 38 
A1MCX C12 H36 SING N N 39 
A1MCX C12 H37 SING N N 40 
A1MCX C12 H38 SING N N 41 
A1MCX C13 H39 SING N N 42 
A1MCX C13 H40 SING N N 43 
A1MCX C13 H41 SING N N 44 
A1MCX C14 H42 SING N N 45 
A1MCX C16 H43 SING N N 46 
A1MCX C16 H44 SING N N 47 
A1MCX C16 H45 SING N N 48 
A1MCX C19 H46 SING N N 49 
A1MCX C21 H47 SING N N 50 
A1MCX C21 H48 SING N N 51 
A1MCX C21 H49 SING N N 52 
A1MCX C22 H50 SING N N 53 
A1MCX C22 H51 SING N N 54 
A1MCX C23 H52 SING N N 55 
A1MCX C23 H53 SING N N 56 
A1MCX C23 H54 SING N N 57 
A1MCX C24 H55 SING N N 58 
A1MCX C25 H56 SING N N 59 
A1MCX C26 H57 SING N N 60 
A1MCX C26 H58 SING N N 61 
A1MCX C27 H59 SING N N 62 
A1MCX C27 H60 SING N N 63 
A1MCX C28 H61 SING N N 64 
A1MCX C28 H62 SING N N 65 
A1MCX C29 H63 SING N N 66 
A1MCX C29 H64 SING N N 67 
A1MCX O8  H1  SING N N 68 
# 
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 
A1MCX InChI            InChI                1.06  "InChI=1S/C26H36O3/c1-6-17-13-26(14-18-9-7-8-10-19(18)15-26)22-20(17)12-11-16(2)21(22)23(24(27)28)29-25(3,4)5/h11-13,18-19,23H,6-10,14-15H2,1-5H3,(H,27,28)/t18-,19-,23+/m1/s1" 
A1MCX InChIKey         InChI                1.06  WKRWRLKEDSHXLQ-PWHSHALESA-N                                                                                                                                                     
A1MCX SMILES_CANONICAL CACTVS               3.385 "CCC1=CC2(C[C@H]3CCCC[C@@H]3C2)c4c1ccc(C)c4[C@H](OC(C)(C)C)C(O)=O"                                                                                                              
A1MCX SMILES           CACTVS               3.385 "CCC1=CC2(C[CH]3CCCC[CH]3C2)c4c1ccc(C)c4[CH](OC(C)(C)C)C(O)=O"                                                                                                                  
A1MCX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC1=CC2(C[C@H]3CCCC[C@@H]3C2)c4c1ccc(c4[C@@H](C(=O)O)OC(C)(C)C)C"                                                                                                             
A1MCX SMILES           "OpenEye OEToolkits" 2.0.7 "CCC1=CC2(CC3CCCCC3C2)c4c1ccc(c4C(C(=O)O)OC(C)(C)C)C"                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1MCX 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        
;(2~{S})-2-[(3~{a}~{R},7~{a}~{R})-1'-ethyl-5'-methyl-spiro[1,3,3~{a},4,5,6,7,7~{a}-octahydroindene-2,3'-indene]-4'-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1MCX "Create component" 2025-12-04 PDBJ 
A1MCX "Initial release"  2025-12-31 RCSB 
# 
