data_EAI
# 
_chem_comp.id                                    EAI 
_chem_comp.name                                  "~{O}1-methyl ~{O}3-(phenylmethyl) (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H20 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                        304.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EAI 
_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        8PT0 
_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 
EAI C3  C1  C 0 1 N N N N N N -22.533 -31.820 20.308 -2.062 1.094  0.858  C3  EAI 1  
EAI C2  C2  C 0 1 N N N N N N -23.863 -31.132 19.979 -0.893 0.321  0.238  C2  EAI 2  
EAI C16 C3  C 0 1 N N N N N N -23.668 -29.871 19.186 0.408  0.832  0.801  C16 EAI 3  
EAI C17 C4  C 0 1 N N N N N N -24.271 -28.590 17.115 2.784  0.839  0.982  C17 EAI 4  
EAI C18 C5  C 0 1 Y N N N N N -25.549 -27.993 16.569 3.980  0.120  0.413  C18 EAI 5  
EAI C19 C6  C 0 1 Y N N N N N -26.624 -27.759 17.423 4.594  0.597  -0.731 C19 EAI 6  
EAI C20 C7  C 0 1 Y N N N N N -27.807 -27.214 16.932 5.690  -0.063 -1.253 C20 EAI 7  
EAI C21 C8  C 0 1 Y N N N N N -27.914 -26.909 15.579 6.174  -1.199 -0.632 C21 EAI 8  
EAI C22 C9  C 0 1 Y N N N N N -26.842 -27.146 14.725 5.560  -1.676 0.512  C22 EAI 9  
EAI C23 C10 C 0 1 Y N N N N N -25.662 -27.693 15.219 4.467  -1.013 1.037  C23 EAI 10 
EAI C1  C11 C 0 1 N N N N N N -24.631 -30.832 21.234 -0.917 0.533  -1.260 C1  EAI 11 
EAI C6  C12 C 0 1 N N N N N N -24.782 -31.883 22.296 -2.212 0.281  -1.999 C6  EAI 12 
EAI C5  C13 C 0 1 N N N N N N -23.387 -32.403 22.602 -3.333 1.055  -1.298 C5  EAI 13 
EAI C4  C14 C 0 1 N N S N N N -22.698 -32.932 21.351 -3.367 0.671  0.182  C4  EAI 14 
EAI C7  C15 C 0 1 N N N N N N -21.351 -33.497 21.778 -4.543 1.373  0.863  C7  EAI 15 
EAI C14 C16 C 0 1 N N N N N N -23.484 -34.112 20.807 -3.535 -0.822 0.307  C14 EAI 16 
EAI C15 C17 C 0 1 N N N N N N -24.190 -36.477 21.166 -4.711 -2.862 -0.058 C15 EAI 17 
EAI O3  O1  O 0 1 N N N N N N -24.624 -29.493 18.163 1.570  0.297  0.397  O3  EAI 18 
EAI O2  O2  O 0 1 N N N N N N -22.740 -29.129 19.422 0.404  1.725  1.616  O2  EAI 19 
EAI O4  O3  O 0 1 N N N N N N -25.141 -29.740 21.387 0.072  0.896  -1.850 O4  EAI 20 
EAI O   O4  O 0 1 N N N N N N -23.250 -35.427 21.380 -4.615 -1.422 -0.216 O   EAI 21 
EAI O1  O5  O 0 1 N N N N N N -24.309 -34.021 19.913 -2.696 -1.478 0.878  O1  EAI 22 
EAI H1  H1  H 0 1 N N N N N N -22.123 -32.257 19.386 -2.117 0.875  1.924  H1  EAI 23 
EAI H2  H2  H 0 1 N N N N N N -21.833 -31.068 20.700 -1.908 2.163  0.714  H2  EAI 24 
EAI H3  H3  H 0 1 N N N N N N -24.459 -31.829 19.372 -0.999 -0.741 0.458  H3  EAI 25 
EAI H4  H4  H 0 1 N N N N N N -23.740 -29.131 16.318 2.759  0.703  2.063  H4  EAI 26 
EAI H5  H5  H 0 1 N N N N N N -23.624 -27.793 17.510 2.855  1.902  0.751  H5  EAI 27 
EAI H6  H6  H 0 1 N N N N N N -26.539 -28.002 18.472 4.216  1.484  -1.216 H6  EAI 28 
EAI H7  H7  H 0 1 N N N N N N -28.637 -27.029 17.598 6.169  0.309  -2.146 H7  EAI 29 
EAI H8  H8  H 0 1 N N N N N N -28.830 -26.488 15.191 7.030  -1.715 -1.040 H8  EAI 30 
EAI H9  H9  H 0 1 N N N N N N -26.926 -26.905 13.676 5.941  -2.561 1.000  H9  EAI 31 
EAI H10 H10 H 0 1 N N N N N N -24.834 -27.884 14.552 3.988  -1.385 1.931  H10 EAI 32 
EAI H11 H11 H 0 1 N N N N N N -25.230 -31.446 23.201 -2.119 0.625  -3.030 H11 EAI 33 
EAI H12 H12 H 0 1 N N N N N N -25.419 -32.702 21.930 -2.440 -0.785 -1.986 H12 EAI 34 
EAI H13 H13 H 0 1 N N N N N N -23.463 -33.216 23.339 -3.149 2.125  -1.391 H13 EAI 35 
EAI H14 H14 H 0 1 N N N N N N -22.785 -31.584 23.022 -4.289 0.809  -1.760 H14 EAI 36 
EAI H15 H15 H 0 1 N N N N N N -21.505 -34.290 22.524 -4.422 2.453  0.776  H15 EAI 37 
EAI H16 H16 H 0 1 N N N N N N -20.834 -33.914 20.901 -5.474 1.072  0.382  H16 EAI 38 
EAI H17 H17 H 0 1 N N N N N N -20.739 -32.695 22.217 -4.572 1.095  1.917  H17 EAI 39 
EAI H18 H18 H 0 1 N N N N N N -23.843 -37.389 21.673 -5.629 -3.219 -0.525 H18 EAI 40 
EAI H19 H19 H 0 1 N N N N N N -25.169 -36.181 21.572 -3.853 -3.337 -0.534 H19 EAI 41 
EAI H20 H20 H 0 1 N N N N N N -24.284 -36.671 20.087 -4.722 -3.112 1.003  H20 EAI 42 
# 
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 
EAI C22 C23 DOUB Y N 1  
EAI C22 C21 SING Y N 2  
EAI C23 C18 SING Y N 3  
EAI C21 C20 DOUB Y N 4  
EAI C18 C17 SING N N 5  
EAI C18 C19 DOUB Y N 6  
EAI C20 C19 SING Y N 7  
EAI C17 O3  SING N N 8  
EAI O3  C16 SING N N 9  
EAI C16 O2  DOUB N N 10 
EAI C16 C2  SING N N 11 
EAI O1  C14 DOUB N N 12 
EAI C2  C3  SING N N 13 
EAI C2  C1  SING N N 14 
EAI C3  C4  SING N N 15 
EAI C14 C4  SING N N 16 
EAI C14 O   SING N N 17 
EAI C15 O   SING N N 18 
EAI C1  O4  DOUB N N 19 
EAI C1  C6  SING N N 20 
EAI C4  C7  SING N N 21 
EAI C4  C5  SING N N 22 
EAI C6  C5  SING N N 23 
EAI C3  H1  SING N N 24 
EAI C3  H2  SING N N 25 
EAI C2  H3  SING N N 26 
EAI C17 H4  SING N N 27 
EAI C17 H5  SING N N 28 
EAI C19 H6  SING N N 29 
EAI C20 H7  SING N N 30 
EAI C21 H8  SING N N 31 
EAI C22 H9  SING N N 32 
EAI C23 H10 SING N N 33 
EAI C6  H11 SING N N 34 
EAI C6  H12 SING N N 35 
EAI C5  H13 SING N N 36 
EAI C5  H14 SING N N 37 
EAI C7  H15 SING N N 38 
EAI C7  H16 SING N N 39 
EAI C7  H17 SING N N 40 
EAI C15 H18 SING N N 41 
EAI C15 H19 SING N N 42 
EAI C15 H20 SING N N 43 
# 
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 
EAI InChI            InChI                1.06  "InChI=1S/C17H20O5/c1-17(16(20)21-2)9-8-14(18)13(10-17)15(19)22-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-,17+/m0/s1" 
EAI InChIKey         InChI                1.06  GCPXSVVUBYVMMX-SUMWQHHRSA-N                                                                                              
EAI SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@]1(C)CCC(=O)[C@H](C1)C(=O)OCc2ccccc2"                                                                         
EAI SMILES           CACTVS               3.385 "COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OCc2ccccc2"                                                                           
EAI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1(CCC(=O)[C@H](C1)C(=O)OCc2ccccc2)C(=O)OC"                                                                         
EAI SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CCC(=O)C(C1)C(=O)OCc2ccccc2)C(=O)OC"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           EAI 
_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}1-methyl ~{O}3-(phenylmethyl) (1~{R},3~{S})-1-methyl-4-oxidanylidene-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 
EAI "Create component" 2023-07-18 PDBE 
EAI "Initial release"  2024-07-24 RCSB 
EAI "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            EAI 
_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      ? 
# 
