data_EI0
# 
_chem_comp.id                                    EI0 
_chem_comp.name                                  "~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H26 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-18 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        346.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EI0 
_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        8PSY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
EI0 C14 C1  C 0 1 N N N N N N -22.495 -32.978 21.196 -1.322 1.139  -0.062 C14 EI0 1  
EI0 C13 C2  C 0 1 Y N N N N N -26.023 -34.565 22.545 -3.983 -1.721 0.298  C13 EI0 2  
EI0 C12 C3  C 0 1 Y N N N N N -26.147 -35.799 23.184 -5.265 -1.658 -0.214 C12 EI0 3  
EI0 C16 C4  C 0 1 N N N N N N -25.430 -29.201 20.001 2.794  -0.032 0.401  C16 EI0 4  
EI0 C15 C5  C 0 1 N N N N N N -20.852 -33.793 19.551 -2.732 2.815  -1.001 C15 EI0 5  
EI0 C3  C6  C 0 1 N N N N N N -23.694 -30.892 20.599 0.391  -0.336 0.953  C3  EI0 6  
EI0 C4  C7  C 0 1 N N S N N N -23.780 -32.205 21.385 -1.027 -0.270 0.384  C4  EI0 7  
EI0 C7  C8  C 0 1 N N N N N N -24.965 -33.028 20.860 -2.029 -0.681 1.466  C7  EI0 8  
EI0 C8  C9  C 0 1 Y N N N N N -25.087 -34.384 21.534 -3.427 -0.612 0.908  C8  EI0 9  
EI0 C9  C10 C 0 1 Y N N N N N -24.288 -35.475 21.166 -4.153 0.560  1.006  C9  EI0 10 
EI0 C10 C11 C 0 1 Y N N N N N -24.403 -36.715 21.808 -5.436 0.623  0.494  C10 EI0 11 
EI0 C11 C12 C 0 1 Y N N N N N -25.345 -36.881 22.819 -5.990 -0.484 -0.121 C11 EI0 12 
EI0 C5  C13 C 0 1 N N N N N N -23.863 -31.915 22.885 -1.153 -1.218 -0.809 C5  EI0 13 
EI0 C6  C14 C 0 1 N N N N N N -25.188 -31.256 23.230 -0.216 -0.753 -1.929 C6  EI0 14 
EI0 C1  C15 C 0 1 N N N N N N -25.438 -30.042 22.345 1.184  -0.639 -1.369 C1  EI0 15 
EI0 C2  C16 C 0 1 N N R N N N -24.596 -29.760 21.116 1.386  0.161  -0.101 C2  EI0 16 
EI0 C17 C17 C 0 1 N N N N N N -25.510 -28.651 17.530 5.162  0.121  0.185  C17 EI0 17 
EI0 C18 C18 C 0 1 N N N N N N -27.038 -28.725 17.421 6.212  0.599  -0.820 C18 EI0 18 
EI0 C19 C19 C 0 1 N N N N N N -25.092 -27.178 17.615 5.364  -1.370 0.463  C19 EI0 19 
EI0 C20 C20 C 0 1 N N N N N N -24.854 -29.308 16.320 5.310  0.908  1.489  C20 EI0 20 
EI0 O   O1  O 0 1 N N N N N N -22.215 -33.660 19.951 -2.518 1.438  -0.593 O   EI0 21 
EI0 O1  O2  O 0 1 N N N N N N -21.659 -33.057 22.084 -0.484 2.000  0.062  O1  EI0 22 
EI0 O4  O3  O 0 1 N N N N N N -26.336 -29.248 22.635 2.117  -1.173 -1.919 O4  EI0 23 
EI0 O3  O4  O 0 1 N N N N N N -24.989 -29.396 18.643 3.835  0.337  -0.362 O3  EI0 24 
EI0 O2  O5  O 0 1 N N N N N N -26.448 -28.572 20.238 2.986  -0.518 1.490  O2  EI0 25 
EI0 H1  H1  H 0 1 N N N N N N -26.660 -33.744 22.839 -3.417 -2.638 0.224  H1  EI0 26 
EI0 H2  H2  H 0 1 N N N N N N -26.875 -35.919 23.973 -5.701 -2.525 -0.688 H2  EI0 27 
EI0 H3  H3  H 0 1 N N N N N N -20.801 -34.329 18.592 -2.623 3.471  -0.137 H3  EI0 28 
EI0 H4  H4  H 0 1 N N N N N N -20.405 -32.795 19.437 -1.999 3.088  -1.760 H4  EI0 29 
EI0 H5  H5  H 0 1 N N N N N N -20.299 -34.357 20.316 -3.737 2.921  -1.411 H5  EI0 30 
EI0 H6  H6  H 0 1 N N N N N N -23.974 -31.101 19.556 0.457  0.292  1.840  H6  EI0 31 
EI0 H7  H7  H 0 1 N N N N N N -22.652 -30.541 20.636 0.628  -1.367 1.218  H7  EI0 32 
EI0 H8  H8  H 0 1 N N N N N N -25.892 -32.463 21.038 -1.816 -1.700 1.789  H8  EI0 33 
EI0 H9  H9  H 0 1 N N N N N N -24.833 -33.184 19.779 -1.943 -0.004 2.316  H9  EI0 34 
EI0 H10 H10 H 0 1 N N N N N N -23.568 -35.357 20.370 -3.719 1.426  1.482  H10 EI0 35 
EI0 H11 H11 H 0 1 N N N N N N -23.765 -37.537 21.520 -6.004 1.538  0.571  H11 EI0 36 
EI0 H12 H12 H 0 1 N N N N N N -25.454 -37.834 23.314 -6.992 -0.435 -0.521 H12 EI0 37 
EI0 H13 H13 H 0 1 N N N N N N -23.773 -32.860 23.441 -0.879 -2.227 -0.502 H13 EI0 38 
EI0 H14 H14 H 0 1 N N N N N N -23.040 -31.243 23.169 -2.181 -1.214 -1.171 H14 EI0 39 
EI0 H15 H15 H 0 1 N N N N N N -25.168 -30.936 24.282 -0.227 -1.481 -2.741 H15 EI0 40 
EI0 H16 H16 H 0 1 N N N N N N -26.001 -31.983 23.083 -0.544 0.217  -2.303 H16 EI0 41 
EI0 H17 H17 H 0 1 N N N N N N -23.909 -28.952 21.408 1.210  1.219  -0.300 H17 EI0 42 
EI0 H18 H18 H 0 1 N N N N N N -27.492 -28.247 18.301 6.107  0.038  -1.749 H18 EI0 43 
EI0 H19 H19 H 0 1 N N N N N N -27.366 -28.203 16.510 6.069  1.661  -1.019 H19 EI0 44 
EI0 H20 H20 H 0 1 N N N N N N -27.351 -29.778 17.373 7.209  0.437  -0.410 H20 EI0 45 
EI0 H21 H21 H 0 1 N N N N N N -25.569 -26.711 18.489 5.258  -1.930 -0.466 H21 EI0 46 
EI0 H22 H22 H 0 1 N N N N N N -23.999 -27.112 17.715 6.360  -1.531 0.874  H22 EI0 47 
EI0 H23 H23 H 0 1 N N N N N N -25.409 -26.654 16.701 4.616  -1.710 1.179  H23 EI0 48 
EI0 H24 H24 H 0 1 N N N N N N -23.760 -29.245 16.416 6.307  0.746  1.900  H24 EI0 49 
EI0 H25 H25 H 0 1 N N N N N N -25.157 -30.364 16.267 5.167  1.970  1.291  H25 EI0 50 
EI0 H26 H26 H 0 1 N N N N N N -25.172 -28.789 15.404 4.562  0.568  2.205  H26 EI0 51 
# 
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 
EI0 C20 C17 SING N N 1  
EI0 C18 C17 SING N N 2  
EI0 C17 C19 SING N N 3  
EI0 C17 O3  SING N N 4  
EI0 O3  C16 SING N N 5  
EI0 C15 O   SING N N 6  
EI0 O   C14 SING N N 7  
EI0 C16 O2  DOUB N N 8  
EI0 C16 C2  SING N N 9  
EI0 C3  C2  SING N N 10 
EI0 C3  C4  SING N N 11 
EI0 C7  C4  SING N N 12 
EI0 C7  C8  SING N N 13 
EI0 C2  C1  SING N N 14 
EI0 C9  C8  DOUB Y N 15 
EI0 C9  C10 SING Y N 16 
EI0 C14 C4  SING N N 17 
EI0 C14 O1  DOUB N N 18 
EI0 C4  C5  SING N N 19 
EI0 C8  C13 SING Y N 20 
EI0 C10 C11 DOUB Y N 21 
EI0 C1  O4  DOUB N N 22 
EI0 C1  C6  SING N N 23 
EI0 C13 C12 DOUB Y N 24 
EI0 C11 C12 SING Y N 25 
EI0 C5  C6  SING N N 26 
EI0 C13 H1  SING N N 27 
EI0 C12 H2  SING N N 28 
EI0 C15 H3  SING N N 29 
EI0 C15 H4  SING N N 30 
EI0 C15 H5  SING N N 31 
EI0 C3  H6  SING N N 32 
EI0 C3  H7  SING N N 33 
EI0 C7  H8  SING N N 34 
EI0 C7  H9  SING N N 35 
EI0 C9  H10 SING N N 36 
EI0 C10 H11 SING N N 37 
EI0 C11 H12 SING N N 38 
EI0 C5  H13 SING N N 39 
EI0 C5  H14 SING N N 40 
EI0 C6  H15 SING N N 41 
EI0 C6  H16 SING N N 42 
EI0 C2  H17 SING N N 43 
EI0 C18 H18 SING N N 44 
EI0 C18 H19 SING N N 45 
EI0 C18 H20 SING N N 46 
EI0 C19 H21 SING N N 47 
EI0 C19 H22 SING N N 48 
EI0 C19 H23 SING N N 49 
EI0 C20 H24 SING N N 50 
EI0 C20 H25 SING N N 51 
EI0 C20 H26 SING N N 52 
# 
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 
EI0 SMILES           ACDLabs              12.01 "CC(C)(C)OC(=O)C1CC(Cc2ccccc2)(CCC1=O)C(=O)OC"                                                                                     
EI0 InChI            InChI                1.06  "InChI=1S/C20H26O5/c1-19(2,3)25-17(22)15-13-20(18(23)24-4,11-10-16(15)21)12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-,20-/m1/s1" 
EI0 InChIKey         InChI                1.06  WAKMFGLCJLDCIS-FOIQADDNSA-N                                                                                                        
EI0 SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@]1(CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C)Cc2ccccc2"                                                                           
EI0 SMILES           CACTVS               3.385 "COC(=O)[C]1(CCC(=O)[CH](C1)C(=O)OC(C)(C)C)Cc2ccccc2"                                                                              
EI0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)[C@@H]1C[C@@](CCC1=O)(Cc2ccccc2)C(=O)OC"                                                                            
EI0 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)C1CC(CCC1=O)(Cc2ccccc2)C(=O)OC"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           EI0 
_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        "~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EI0 "Create component"   2023-07-18 PDBE 
EI0 "Modify name"        2023-07-20 RCSB 
EI0 "Other modification" 2023-07-20 RCSB 
EI0 "Other modification" 2023-07-21 PDBE 
EI0 "Initial release"    2024-07-24 RCSB 
EI0 "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            EI0 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C3 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
