data_A1EG7
# 
_chem_comp.id                                    A1EG7 
_chem_comp.name                                  "(1S,3R,4R,5R)-3-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "CHLOROGENIC ACID " 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-06 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        354.309 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EG7 
_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        9KV0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EG7 C4  C1  C 0 1 N N R N N N 146.077 135.759 138.357 -2.069 0.109  -0.105 C4  A1EG7 1  
A1EG7 C5  C2  C 0 1 N N N N N N 144.729 135.914 137.681 -3.071 -1.046 -0.058 C5  A1EG7 2  
A1EG7 C6  C3  C 0 1 N N S N N N 143.764 134.769 137.972 -4.469 -0.497 0.233  C6  A1EG7 3  
A1EG7 C7  C4  C 0 1 N N N N N N 142.374 135.115 137.395 -5.456 -1.635 0.280  C7  A1EG7 4  
A1EG7 C15 C5  C 0 1 N N N N N N 149.188 138.650 136.052 2.652  0.515  0.411  C15 A1EG7 5  
A1EG7 C17 C6  C 0 1 Y N N N N N 150.899 140.125 135.006 5.110  0.756  0.700  C17 A1EG7 6  
A1EG7 C20 C7  C 0 1 Y N N N N N 149.703 142.365 136.122 5.537  -1.542 -0.813 C20 A1EG7 7  
A1EG7 C21 C8  C 0 1 Y N N N N N 149.180 141.109 136.361 4.249  -1.110 -0.582 C21 A1EG7 8  
A1EG7 C1  C9  C 0 1 N N N N N N 143.660 134.517 139.475 -4.872 0.482  -0.872 C1  A1EG7 9  
A1EG7 C2  C10 C 0 1 N N R N N N 145.027 134.353 140.133 -3.870 1.638  -0.919 C2  A1EG7 10 
A1EG7 C3  C11 C 0 1 N N R N N N 145.912 135.560 139.860 -2.472 1.089  -1.210 C3  A1EG7 11 
A1EG7 O8  O1  O 0 1 N N N N N N 141.726 135.997 137.973 -6.592 -1.509 0.983  O8  A1EG7 12 
A1EG7 O9  O2  O 0 1 N N N N N N 142.027 134.471 136.386 -5.225 -2.660 -0.316 O9  A1EG7 13 
A1EG7 O10 O3  O 0 1 N N N N N N 144.207 133.589 137.305 -4.463 0.181  1.491  O10 A1EG7 14 
A1EG7 O11 O4  O 0 1 N N N N N N 146.808 136.993 138.121 -0.763 -0.403 -0.377 O11 A1EG7 15 
A1EG7 C12 C12 C 0 1 N N N N N N 147.680 137.018 137.103 0.282  0.282  0.132  C12 A1EG7 16 
A1EG7 O13 O5  O 0 1 N N N N N N 147.962 136.050 136.440 0.088  1.287  0.788  O13 A1EG7 17 
A1EG7 C14 C13 C 0 1 N N N N N N 148.225 138.369 136.918 1.606  -0.171 -0.098 C14 A1EG7 18 
A1EG7 C16 C14 C 0 1 Y N N N N N 149.766 139.972 135.810 4.024  0.046  0.173  C16 A1EG7 19 
A1EG7 C18 C15 C 0 1 Y N N N N N 151.429 141.382 134.763 6.397  0.313  0.468  C18 A1EG7 20 
A1EG7 C19 C16 C 0 1 Y N N N N N 150.828 142.513 135.323 6.614  -0.838 -0.290 C19 A1EG7 21 
A1EG7 O22 O6  O 0 1 N N N N N N 151.351 143.741 135.077 7.881  -1.271 -0.516 O22 A1EG7 22 
A1EG7 O23 O7  O 0 1 N N N N N N 152.537 141.535 133.994 7.455  1.000  0.978  O23 A1EG7 23 
A1EG7 O24 O8  O 0 1 N N N N N N 147.195 135.349 140.435 -1.536 2.168  -1.255 O24 A1EG7 24 
A1EG7 O25 O9  O 0 1 N N N N N N 145.669 133.164 139.672 -3.864 2.315  0.339  O25 A1EG7 25 
A1EG7 H1  H1  H 0 1 N N N N N N 146.614 134.901 137.926 -2.064 0.626  0.854  H1  A1EG7 26 
A1EG7 H2  H2  H 0 1 N N N N N N 144.889 135.966 136.594 -3.076 -1.563 -1.017 H2  A1EG7 27 
A1EG7 H3  H3  H 0 1 N N N N N N 144.271 136.852 138.029 -2.784 -1.743 0.729  H3  A1EG7 28 
A1EG7 H4  H4  H 0 1 N N N N N N 149.582 137.828 135.472 2.480  1.408  0.994  H4  A1EG7 29 
A1EG7 H5  H5  H 0 1 N N N N N N 151.366 139.255 134.570 4.942  1.649  1.283  H5  A1EG7 30 
A1EG7 H6  H6  H 0 1 N N N N N N 149.235 143.235 136.558 5.710  -2.435 -1.395 H6  A1EG7 31 
A1EG7 H7  H7  H 0 1 N N N N N N 148.304 141.007 136.984 3.414  -1.665 -0.983 H7  A1EG7 32 
A1EG7 H8  H8  H 0 1 N N N N N N 143.143 135.369 139.941 -4.877 -0.034 -1.831 H8  A1EG7 33 
A1EG7 H9  H9  H 0 1 N N N N N N 143.076 133.599 139.640 -5.868 0.873  -0.665 H9  A1EG7 34 
A1EG7 H10 H10 H 0 1 N N N N N N 144.873 134.283 141.220 -4.157 2.335  -1.706 H10 A1EG7 35 
A1EG7 H11 H11 H 0 1 N N N N N N 145.441 136.456 140.290 -2.477 0.572  -2.170 H11 A1EG7 36 
A1EG7 H12 H12 H 0 1 N N N N N N 140.896 136.124 137.528 -7.194 -2.266 0.984  H12 A1EG7 37 
A1EG7 H13 H13 H 0 1 N N N N N N 143.584 133.355 136.627 -5.319 0.555  1.740  H13 A1EG7 38 
A1EG7 H14 H14 H 0 1 N N N N N N 147.822 139.172 137.517 1.778  -1.064 -0.681 H14 A1EG7 39 
A1EG7 H15 H15 H 0 1 N N N N N N 150.834 144.401 135.524 8.211  -1.887 0.152  H15 A1EG7 40 
A1EG7 H16 H16 H 0 1 N N N N N N 152.757 142.457 133.935 7.724  0.709  1.860  H16 A1EG7 41 
A1EG7 H17 H17 H 0 1 N N N N N N 147.106 135.224 141.372 -1.730 2.828  -1.934 H17 A1EG7 42 
A1EG7 H18 H18 H 0 1 N N N N N N 146.517 133.079 140.091 -4.720 2.690  0.588  H18 A1EG7 43 
# 
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 
A1EG7 O23 C18 SING N N 1  
A1EG7 C18 C17 DOUB Y N 2  
A1EG7 C18 C19 SING Y N 3  
A1EG7 C17 C16 SING Y N 4  
A1EG7 O22 C19 SING N N 5  
A1EG7 C19 C20 DOUB Y N 6  
A1EG7 C16 C15 SING N N 7  
A1EG7 C16 C21 DOUB Y N 8  
A1EG7 C15 C14 DOUB N E 9  
A1EG7 C20 C21 SING Y N 10 
A1EG7 O9  C7  DOUB N N 11 
A1EG7 O13 C12 DOUB N N 12 
A1EG7 C14 C12 SING N N 13 
A1EG7 C12 O11 SING N N 14 
A1EG7 O10 C6  SING N N 15 
A1EG7 C7  C6  SING N N 16 
A1EG7 C7  O8  SING N N 17 
A1EG7 C5  C6  SING N N 18 
A1EG7 C5  C4  SING N N 19 
A1EG7 C6  C1  SING N N 20 
A1EG7 O11 C4  SING N N 21 
A1EG7 C4  C3  SING N N 22 
A1EG7 C1  C2  SING N N 23 
A1EG7 O25 C2  SING N N 24 
A1EG7 C3  C2  SING N N 25 
A1EG7 C3  O24 SING N N 26 
A1EG7 C4  H1  SING N N 27 
A1EG7 C5  H2  SING N N 28 
A1EG7 C5  H3  SING N N 29 
A1EG7 C15 H4  SING N N 30 
A1EG7 C17 H5  SING N N 31 
A1EG7 C20 H6  SING N N 32 
A1EG7 C21 H7  SING N N 33 
A1EG7 C1  H8  SING N N 34 
A1EG7 C1  H9  SING N N 35 
A1EG7 C2  H10 SING N N 36 
A1EG7 C3  H11 SING N N 37 
A1EG7 O8  H12 SING N N 38 
A1EG7 O10 H13 SING N N 39 
A1EG7 C14 H14 SING N N 40 
A1EG7 O22 H15 SING N N 41 
A1EG7 O23 H16 SING N N 42 
A1EG7 O24 H17 SING N N 43 
A1EG7 O25 H18 SING N N 44 
# 
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 
A1EG7 InChI            InChI                1.06  "InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1" 
A1EG7 InChIKey         InChI                1.06  CWVRJTMFETXNAD-JUHZACGLSA-N                                                                                                                                         
A1EG7 SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O"                                                                                                
A1EG7 SMILES           CACTVS               3.385 "O[CH]1C[C](O)(C[CH](OC(=O)C=Cc2ccc(O)c(O)c2)[CH]1O)C(O)=O"                                                                                                         
A1EG7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O"                                                                                                 
A1EG7 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O)O"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1EG7 
_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        "(1~{S},3~{R},4~{R},5~{R})-3-[(~{E})-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic 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 
A1EG7 "Create component" 2024-12-06 PDBC 
A1EG7 "Initial release"  2025-11-12 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EG7 
_pdbx_chem_comp_synonyms.name         "CHLOROGENIC ACID " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
