data_A1L1V
# 
_chem_comp.id                                    A1L1V 
_chem_comp.name                                  
;(2~{S})-2-(4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl)-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H32 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-21 
_chem_comp.pdbx_modified_date                    2024-07-05 
_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                        344.488 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L1V 
_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        8ZH4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1L1V C4  C1  C 0 1 N N N N N N 8.280  43.593 -6.240 3.213  1.194  1.210  C4  A1L1V 1  
A1L1V C5  C2  C 0 1 N N N N N N 9.054  44.862 -5.828 1.985  0.289  1.335  C5  A1L1V 2  
A1L1V C6  C3  C 0 1 Y N N N N N 9.613  49.432 -5.695 0.135  -3.746 0.567  C6  A1L1V 3  
A1L1V C7  C4  C 0 1 Y N N N N N 10.995 49.610 -5.574 -1.218 -3.486 0.456  C7  A1L1V 4  
A1L1V C8  C5  C 0 1 Y N N N N N 11.893 48.571 -5.899 -1.653 -2.200 0.198  C8  A1L1V 5  
A1L1V C10 C6  C 0 1 Y N N N N N 9.143  48.194 -6.145 1.056  -2.723 0.422  C10 A1L1V 6  
A1L1V C13 C7  C 0 1 N N N N N N 7.699  47.867 -6.326 2.568  -2.747 0.498  C13 A1L1V 7  
A1L1V C15 C8  C 0 1 N N S N N N 12.421 46.183 -6.701 -1.212 0.224  -0.229 C15 A1L1V 8  
A1L1V C17 C9  C 0 1 N N N N N N 12.991 46.465 -8.119 -1.619 0.336  -1.676 C17 A1L1V 9  
A1L1V C20 C10 C 0 1 N N N N N N 12.862 43.853 -4.661 -2.606 2.734  -0.329 C20 A1L1V 10 
A1L1V C21 C11 C 0 1 N N N N N N 14.597 45.444 -3.824 -3.680 2.106  1.838  C21 A1L1V 11 
A1L1V C   C12 C 0 1 N N N N N N 9.152  45.937 -6.943 1.810  -0.512 0.048  C   A1L1V 12 
A1L1V O   O1  O 0 1 N N N N N N 13.444 46.063 -5.702 -2.333 0.522  0.605  O   A1L1V 13 
A1L1V C1  C13 C 0 1 N N N N N N 9.578  45.299 -8.292 1.643  0.422  -1.146 C1  A1L1V 14 
A1L1V C11 C14 C 0 1 Y N N N N N 9.995  47.137 -6.480 0.620  -1.436 0.164  C11 A1L1V 15 
A1L1V C12 C15 C 0 1 N N N N N N 7.742  46.575 -7.136 3.027  -1.431 -0.168 C12 A1L1V 16 
A1L1V C14 C16 C 0 1 N N N N N N 13.376 48.878 -5.733 -3.127 -1.913 0.075  C14 A1L1V 17 
A1L1V C16 C17 C 0 1 N N N N N N 8.004  41.778 -7.993 4.251  3.054  -0.097 C16 A1L1V 18 
A1L1V C18 C18 C 0 1 N N N N N N 13.227 45.339 -4.491 -2.452 1.905  0.947  C18 A1L1V 19 
A1L1V C19 C19 C 0 1 N N N N N N 12.179 46.050 -3.622 -1.197 2.353  1.699  C19 A1L1V 20 
A1L1V C2  C20 C 0 1 N N N N N N 8.701  44.105 -8.664 2.872  1.327  -1.263 C2  A1L1V 21 
A1L1V C3  C21 C 0 1 N N N N N N 8.779  43.029 -7.577 3.028  2.142  0.023  C3  A1L1V 22 
A1L1V C9  C22 C 0 1 Y N N N N N 11.412 47.303 -6.358 -0.736 -1.178 0.052  C9  A1L1V 23 
A1L1V O1  O2  O 0 1 N N N N N N 12.333 47.197 -8.891 -2.753 0.639  -1.963 O1  A1L1V 24 
A1L1V O2  O3  O 0 1 N N N N N N 14.093 45.943 -8.414 -0.722 0.097  -2.646 O2  A1L1V 25 
A1L1V H5  H1  H 0 1 N N N N N N 7.213  43.842 -6.335 3.330  1.776  2.124  H5  A1L1V 26 
A1L1V H6  H2  H 0 1 N N N N N N 8.410  42.828 -5.460 4.101  0.582  1.051  H6  A1L1V 27 
A1L1V H8  H3  H 0 1 N N N N N N 10.075 44.566 -5.543 2.122  -0.395 2.173  H8  A1L1V 28 
A1L1V H7  H4  H 0 1 N N N N N N 8.546  45.310 -4.961 1.099  0.900  1.506  H7  A1L1V 29 
A1L1V H9  H5  H 0 1 N N N N N N 8.927  50.229 -5.448 0.474  -4.752 0.769  H9  A1L1V 30 
A1L1V H10 H6  H 0 1 N N N N N N 11.381 50.557 -5.227 -1.933 -4.287 0.570  H10 A1L1V 31 
A1L1V H14 H7  H 0 1 N N N N N N 7.204  47.710 -5.356 2.894  -2.779 1.537  H14 A1L1V 32 
A1L1V H13 H8  H 0 1 N N N N N N 7.179  48.663 -6.878 2.960  -3.605 -0.048 H13 A1L1V 33 
A1L1V H18 H9  H 0 1 N N N N N N 11.861 45.238 -6.753 -0.408 0.929  -0.023 H18 A1L1V 34 
A1L1V H26 H10 H 0 1 N N N N N N 12.718 43.395 -3.671 -2.697 3.789  -0.068 H26 A1L1V 35 
A1L1V H25 H11 H 0 1 N N N N N N 11.932 43.768 -5.243 -1.731 2.591  -0.964 H25 A1L1V 36 
A1L1V H27 H12 H 0 1 N N N N N N 13.675 43.334 -5.190 -3.500 2.414  -0.865 H27 A1L1V 37 
A1L1V H30 H13 H 0 1 N N N N N N 14.576 44.918 -2.858 -4.574 1.786  1.302  H30 A1L1V 38 
A1L1V H29 H14 H 0 1 N N N N N N 15.357 44.987 -4.474 -3.570 1.515  2.747  H29 A1L1V 39 
A1L1V H28 H15 H 0 1 N N N N N N 14.844 46.503 -3.659 -3.770 3.161  2.099  H28 A1L1V 40 
A1L1V H   H16 H 0 1 N N N N N N 9.499  46.058 -9.084 1.539  -0.168 -2.057 H   A1L1V 41 
A1L1V H1  H17 H 0 1 N N N N N N 10.622 44.961 -8.211 0.752  1.035  -1.007 H1  A1L1V 42 
A1L1V H11 H18 H 0 1 N N N N N N 7.574  46.795 -8.201 3.908  -1.030 0.333  H11 A1L1V 43 
A1L1V H12 H19 H 0 1 N N N N N N 6.966  45.883 -6.777 3.217  -1.579 -1.230 H12 A1L1V 44 
A1L1V H17 H20 H 0 1 N N N N N N 13.694 48.612 -4.714 -3.530 -1.658 1.055  H17 A1L1V 45 
A1L1V H16 H21 H 0 1 N N N N N N 13.955 48.293 -6.462 -3.280 -1.079 -0.609 H16 A1L1V 46 
A1L1V H15 H22 H 0 1 N N N N N N 13.549 49.951 -5.903 -3.639 -2.796 -0.308 H15 A1L1V 47 
A1L1V H20 H23 H 0 1 N N N N N N 8.075  41.021 -7.198 4.118  3.730  -0.941 H20 A1L1V 48 
A1L1V H21 H24 H 0 1 N N N N N N 6.948  42.039 -8.158 4.362  3.635  0.819  H21 A1L1V 49 
A1L1V H19 H25 H 0 1 N N N N N N 8.432  41.374 -8.923 5.142  2.447  -0.253 H19 A1L1V 50 
A1L1V H23 H26 H 0 1 N N N N N N 12.024 45.480 -2.694 -1.288 3.408  1.960  H23 A1L1V 51 
A1L1V H24 H27 H 0 1 N N N N N N 12.533 47.062 -3.376 -1.088 1.763  2.608  H24 A1L1V 52 
A1L1V H22 H28 H 0 1 N N N N N N 11.230 46.117 -4.174 -0.323 2.210  1.065  H22 A1L1V 53 
A1L1V H2  H29 H 0 1 N N N N N N 7.658  44.439 -8.769 3.761  0.715  -1.415 H2  A1L1V 54 
A1L1V H3  H30 H 0 1 N N N N N N 9.049  43.683 -9.618 2.746  2.003  -2.108 H3  A1L1V 55 
A1L1V H4  H31 H 0 1 N N N N N N 9.835  42.748 -7.453 2.136  2.749  0.179  H4  A1L1V 56 
A1L1V H31 H32 H 0 1 N N N N N N 14.335 46.192 -9.298 -1.030 0.182  -3.559 H31 A1L1V 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 
A1L1V C   C11 SING N N 1  
A1L1V C   C12 SING N N 2  
A1L1V C   C1  SING N N 3  
A1L1V C5  C   SING N N 4  
A1L1V C1  C2  SING N N 5  
A1L1V C2  C3  SING N N 6  
A1L1V C16 C3  SING N N 7  
A1L1V C3  C4  SING N N 8  
A1L1V C4  C5  SING N N 9  
A1L1V C6  C7  SING Y N 10 
A1L1V C6  C10 DOUB Y N 11 
A1L1V C7  C8  DOUB Y N 12 
A1L1V C14 C8  SING N N 13 
A1L1V C8  C9  SING Y N 14 
A1L1V C9  C15 SING N N 15 
A1L1V C11 C9  DOUB Y N 16 
A1L1V C10 C11 SING Y N 17 
A1L1V C13 C10 SING N N 18 
A1L1V C12 C13 SING N N 19 
A1L1V C15 C17 SING N N 20 
A1L1V O   C15 SING N N 21 
A1L1V O1  C17 DOUB N N 22 
A1L1V C17 O2  SING N N 23 
A1L1V C18 O   SING N N 24 
A1L1V C19 C18 SING N N 25 
A1L1V C20 C18 SING N N 26 
A1L1V C21 C18 SING N N 27 
A1L1V C4  H5  SING N N 28 
A1L1V C4  H6  SING N N 29 
A1L1V C5  H8  SING N N 30 
A1L1V C5  H7  SING N N 31 
A1L1V C6  H9  SING N N 32 
A1L1V C7  H10 SING N N 33 
A1L1V C13 H14 SING N N 34 
A1L1V C13 H13 SING N N 35 
A1L1V C15 H18 SING N N 36 
A1L1V C20 H26 SING N N 37 
A1L1V C20 H25 SING N N 38 
A1L1V C20 H27 SING N N 39 
A1L1V C21 H30 SING N N 40 
A1L1V C21 H29 SING N N 41 
A1L1V C21 H28 SING N N 42 
A1L1V C1  H   SING N N 43 
A1L1V C1  H1  SING N N 44 
A1L1V C12 H11 SING N N 45 
A1L1V C12 H12 SING N N 46 
A1L1V C14 H17 SING N N 47 
A1L1V C14 H16 SING N N 48 
A1L1V C14 H15 SING N N 49 
A1L1V C16 H20 SING N N 50 
A1L1V C16 H21 SING N N 51 
A1L1V C16 H19 SING N N 52 
A1L1V C19 H23 SING N N 53 
A1L1V C19 H24 SING N N 54 
A1L1V C19 H22 SING N N 55 
A1L1V C2  H2  SING N N 56 
A1L1V C2  H3  SING N N 57 
A1L1V C3  H4  SING N N 58 
A1L1V O2  H31 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 
A1L1V InChI            InChI                1.06  "InChI=1S/C22H32O3/c1-14-8-11-22(12-9-14)13-10-16-7-6-15(2)17(18(16)22)19(20(23)24)25-21(3,4)5/h6-7,14,19H,8-13H2,1-5H3,(H,23,24)/t14-,19?,22-" 
A1L1V InChIKey         InChI                1.06  YQKPBBPKXKYAIA-XYFPIFFSSA-N                                                                                                                     
A1L1V SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1CC[C@@]2(CC1)CCc3ccc(C)c([C@H](OC(C)(C)C)C(O)=O)c23"                                                                                   
A1L1V SMILES           CACTVS               3.385 "C[CH]1CC[C]2(CC1)CCc3ccc(C)c([CH](OC(C)(C)C)C(O)=O)c23"                                                                                        
A1L1V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1[C@@H](C(=O)O)OC(C)(C)C)C3(CC2)CCC(CC3)C"                                                                                           
A1L1V SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1C(C(=O)O)OC(C)(C)C)C3(CC2)CCC(CC3)C"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1L1V 
_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-(4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-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 
A1L1V "Create component" 2024-05-21 PDBJ 
A1L1V "Initial release"  2024-07-10 RCSB 
# 
