data_TQO
# 
_chem_comp.id                                    TQO 
_chem_comp.name                                  "[(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-09 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        332.434 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TQO 
_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        7FXR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
TQO C10  C1  C 0 1 N N S 6.680  7.086 17.516 -0.967 1.714  0.350  C10  TQO 1  
TQO C11  C2  C 0 1 N N N 4.192  6.358 17.279 -2.441 -0.296 0.535  C11  TQO 2  
TQO C13  C3  C 0 1 N N N 7.194  6.020 16.567 -2.029 2.414  -0.500 C13  TQO 3  
TQO C15  C4  C 0 1 N N N 4.277  7.053 23.670 3.927  -2.090 -0.681 C15  TQO 4  
TQO C16  C5  C 0 1 N N N 6.593  7.820 23.776 5.366  -0.051 -0.848 C16  TQO 5  
TQO C17  C6  C 0 1 N N N 6.409  5.674 15.310 -2.027 3.889  -0.190 C17  TQO 6  
TQO C18  C7  C 0 1 Y N N 3.086  4.552 18.671 -3.044 -2.149 -1.035 C18  TQO 7  
TQO C19  C8  C 0 1 Y N N 1.832  6.461 18.132 -2.206 -2.714 1.135  C19  TQO 8  
TQO C22  C9  C 0 1 Y N N 2.072  4.015 19.401 -3.160 -3.492 -1.340 C22  TQO 9  
TQO C23  C10 C 0 1 Y N N 0.778  5.892 18.846 -2.332 -4.057 0.834  C23  TQO 10 
TQO C24  C11 C 0 1 Y N N 0.906  4.673 19.444 -2.804 -4.446 -0.406 C24  TQO 11 
TQO C1   C12 C 0 1 N N N 6.058  8.011 20.242 1.398  -0.001 0.570  C1   TQO 12 
TQO C2   C13 C 0 1 N N N 5.009  7.717 19.240 0.010  -0.499 0.977  C2   TQO 13 
TQO C3   C14 C 0 1 N N N 7.292  8.496 19.526 1.483  1.510  0.793  C3   TQO 14 
TQO O4   O1  O 0 1 N N N 5.718  9.018 21.138 2.391  -0.657 1.361  O4   TQO 15 
TQO O5   O2  O 0 1 N N N 6.438  6.822 20.911 1.620  -0.290 -0.812 O5   TQO 16 
TQO C6   C15 C 0 1 N N R 5.381  6.689 18.212 -1.053 0.202  0.128  C6   TQO 17 
TQO C7   C16 C 0 1 N N N 7.744  7.514 18.481 0.421  2.212  -0.056 C7   TQO 18 
TQO C8   C17 C 0 1 N N N 5.026  8.754 22.146 3.732  -0.278 1.034  C8   TQO 19 
TQO C9   C18 C 0 1 N N N 5.619  6.428 21.876 2.908  0.114  -1.286 C9   TQO 20 
TQO C12  C19 C 0 1 N N N 5.416  7.534 22.836 3.987  -0.579 -0.447 C12  TQO 21 
TQO C14  C20 C 0 1 Y N N 3.005  5.789 18.001 -2.567 -1.760 0.202  C14  TQO 22 
TQO O20  O3  O 0 1 N N N 6.175  4.490 15.017 -2.883 4.709  -0.821 O20  TQO 23 
TQO O21  O4  O 0 1 N N N 6.017  6.645 14.603 -1.256 4.334  0.627  O21  TQO 24 
TQO H101 H1  H 0 0 N N N 6.444  7.965 16.898 -1.140 1.936  1.403  H101 TQO 25 
TQO H112 H2  H 0 0 N N N 4.529  5.625 16.532 -2.578 -0.153 1.607  H112 TQO 26 
TQO H111 H3  H 0 0 N N N 3.880  7.282 16.771 -3.202 0.267  -0.006 H111 TQO 27 
TQO H132 H4  H 0 0 N N N 7.283  5.092 17.151 -1.806 2.265  -1.556 H132 TQO 28 
TQO H131 H5  H 0 0 N N N 8.193  6.343 16.238 -3.010 1.997  -0.273 H131 TQO 29 
TQO H152 H6  H 0 0 N N N 4.035  7.809 24.432 2.941  -2.462 -0.400 H152 TQO 30 
TQO H153 H7  H 0 0 N N N 3.399  6.884 23.029 4.108  -2.302 -1.734 H153 TQO 31 
TQO H151 H8  H 0 0 N N N 4.557  6.111 24.164 4.687  -2.582 -0.075 H151 TQO 32 
TQO H163 H9  H 0 0 N N N 6.335  8.656 24.443 6.131  -0.536 -0.242 H163 TQO 33 
TQO H162 H10 H 0 0 N N N 6.808  6.924 24.377 5.546  -0.266 -1.901 H162 TQO 34 
TQO H161 H11 H 0 0 N N N 7.480  8.085 23.182 5.404  1.026  -0.685 H161 TQO 35 
TQO H181 H12 H 0 0 N N N 4.010  3.997 18.600 -3.322 -1.403 -1.766 H181 TQO 36 
TQO H191 H13 H 0 0 N N N 1.716  7.436 17.683 -1.837 -2.410 2.103  H191 TQO 37 
TQO H221 H14 H 0 0 N N N 2.203  3.083 19.932 -3.529 -3.796 -2.309 H221 TQO 38 
TQO H231 H15 H 0 0 N N N -0.157 6.427 18.927 -2.062 -4.803 1.567  H231 TQO 39 
TQO H241 H16 H 0 0 N N N 0.062  4.235 19.956 -2.895 -5.496 -0.644 H241 TQO 40 
TQO H21  H17 H 0 1 N N N 4.768  8.653 18.714 -0.051 -1.576 0.819  H21  TQO 41 
TQO H22  H18 H 0 1 N N N 4.118  7.357 19.775 -0.162 -0.276 2.030  H22  TQO 42 
TQO H31  H19 H 0 1 N N N 8.100  8.634 20.260 1.311  1.732  1.847  H31  TQO 43 
TQO H32  H20 H 0 1 N N N 7.069  9.457 19.040 2.473  1.865  0.504  H32  TQO 44 
TQO H61  H21 H 0 1 N N N 5.600  5.762 18.763 -0.881 -0.021 -0.925 H61  TQO 45 
TQO H72  H22 H 0 1 N N N 8.120  6.617 18.995 0.593  1.990  -1.109 H72  TQO 46 
TQO H71  H23 H 0 1 N N N 8.560  7.977 17.907 0.482  3.288  0.103  H71  TQO 47 
TQO H82  H24 H 0 1 N N N 5.113  9.592 22.853 3.865  0.788  1.217  H82  TQO 48 
TQO H81  H25 H 0 1 N N N 3.978  8.650 21.827 4.431  -0.845 1.647  H81  TQO 49 
TQO H92  H26 H 0 1 N N N 4.651  6.139 21.440 3.019  -0.173 -2.332 H92  TQO 50 
TQO H91  H27 H 0 1 N N N 6.057  5.565 22.399 3.009  1.195  -1.191 H91  TQO 51 
TQO H1   H28 H 0 1 N N N 5.676  4.456 14.209 -2.845 5.647  -0.589 H1   TQO 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 
TQO O21 C17  DOUB N N 1  
TQO O20 C17  SING N N 2  
TQO C17 C13  SING N N 3  
TQO C13 C10  SING N N 4  
TQO C11 C14  SING N N 5  
TQO C11 C6   SING N N 6  
TQO C10 C6   SING N N 7  
TQO C10 C7   SING N N 8  
TQO C14 C19  DOUB Y N 9  
TQO C14 C18  SING Y N 10 
TQO C19 C23  SING Y N 11 
TQO C6  C2   SING N N 12 
TQO C7  C3   SING N N 13 
TQO C18 C22  DOUB Y N 14 
TQO C23 C24  DOUB Y N 15 
TQO C2  C1   SING N N 16 
TQO C22 C24  SING Y N 17 
TQO C3  C1   SING N N 18 
TQO C1  O5   SING N N 19 
TQO C1  O4   SING N N 20 
TQO O5  C9   SING N N 21 
TQO O4  C8   SING N N 22 
TQO C9  C12  SING N N 23 
TQO C8  C12  SING N N 24 
TQO C12 C15  SING N N 25 
TQO C12 C16  SING N N 26 
TQO C10 H101 SING N N 27 
TQO C11 H112 SING N N 28 
TQO C11 H111 SING N N 29 
TQO C13 H132 SING N N 30 
TQO C13 H131 SING N N 31 
TQO C15 H152 SING N N 32 
TQO C15 H153 SING N N 33 
TQO C15 H151 SING N N 34 
TQO C16 H163 SING N N 35 
TQO C16 H162 SING N N 36 
TQO C16 H161 SING N N 37 
TQO C18 H181 SING N N 38 
TQO C19 H191 SING N N 39 
TQO C22 H221 SING N N 40 
TQO C23 H231 SING N N 41 
TQO C24 H241 SING N N 42 
TQO C2  H21  SING N N 43 
TQO C2  H22  SING N N 44 
TQO C3  H31  SING N N 45 
TQO C3  H32  SING N N 46 
TQO C6  H61  SING N N 47 
TQO C7  H72  SING N N 48 
TQO C7  H71  SING N N 49 
TQO C8  H82  SING N N 50 
TQO C8  H81  SING N N 51 
TQO C9  H92  SING N N 52 
TQO C9  H91  SING N N 53 
TQO O20 H1   SING N N 54 
# 
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 
TQO SMILES           ACDLabs              12.01 "O=C(O)CC1CCC2(CC1Cc1ccccc1)OCC(C)(C)CO2"                                                                                                      
TQO InChI            InChI                1.06  "InChI=1S/C20H28O4/c1-19(2)13-23-20(24-14-19)9-8-16(11-18(21)22)17(12-20)10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,21,22)/t16-,17+/m0/s1" 
TQO InChIKey         InChI                1.06  ZWXRAJFDAGPZAI-DLBZAZTESA-N                                                                                                                    
TQO SMILES_CANONICAL CACTVS               3.385 "CC1(C)COC2(CC[C@@H](CC(O)=O)[C@H](Cc3ccccc3)C2)OC1"                                                                                           
TQO SMILES           CACTVS               3.385 "CC1(C)COC2(CC[CH](CC(O)=O)[CH](Cc3ccccc3)C2)OC1"                                                                                              
TQO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(COC2(CC[C@H]([C@@H](C2)Cc3ccccc3)CC(=O)O)OC1)C"                                                                                           
TQO SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(COC2(CCC(C(C2)Cc3ccccc3)CC(=O)O)OC1)C"                                                                                                    
# 
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 
TQO "SYSTEMATIC NAME" ACDLabs              12.01 "[(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid"                     
TQO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(9~{S},10~{R})-3,3-dimethyl-10-(phenylmethyl)-1,5-dioxaspiro[5.5]undecan-9-yl]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 
TQO "Create component" 2023-05-09 RCSB 
TQO "Initial release"  2023-06-14 RCSB 
# 
