data_A1D8G
# 
_chem_comp.id                                    A1D8G 
_chem_comp.name                                  "(1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H30 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Emerone B" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-22 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        406.469 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8G 
_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        8ZEC 
_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 
A1D8G C4  C1  C 0 1 N N N N N N 7.370  11.240 13.037 -2.679 0.867  0.073  C4  A1D8G 1  
A1D8G C5  C2  C 0 1 N N N N N N 5.989  11.035 12.945 -2.630 -0.501 -0.063 C5  A1D8G 2  
A1D8G C6  C3  C 0 1 N N N N N N 5.213  11.589 11.863 -3.856 -1.213 -0.027 C6  A1D8G 3  
A1D8G C7  C4  C 0 1 N N N N N N 3.756  11.236 11.758 -3.863 -2.713 -0.158 C7  A1D8G 4  
A1D8G C8  C5  C 0 1 N N S N N N 6.142  9.275  14.593 -0.223 -0.469 -0.541 C8  A1D8G 5  
A1D8G C10 C6  C 0 1 N N R N N N 5.168  8.651  15.603 0.738  -1.604 -0.205 C10 A1D8G 6  
A1D8G C13 C7  C 0 1 N N N N N N 6.829  9.420  18.468 2.540  0.432  1.789  C13 A1D8G 7  
A1D8G C15 C8  C 0 1 N N S N N N 8.092  9.308  16.314 1.068  1.645  0.023  C15 A1D8G 8  
A1D8G C17 C9  C 0 1 N N R N N N 7.284  10.092 15.234 -0.180 0.797  0.307  C17 A1D8G 9  
A1D8G C20 C10 C 0 1 N N N N N N 4.623  8.494  20.080 4.278  1.579  -0.578 C20 A1D8G 10 
A1D8G C21 C11 C 0 1 N N N N N N 3.089  10.323 19.405 5.153  -0.719 -0.898 C21 A1D8G 11 
A1D8G C22 C12 C 0 1 N N N N N N 3.948  8.834  17.763 2.734  -0.320 -1.268 C22 A1D8G 12 
A1D8G C1  C13 C 0 1 N N N N N N 5.301  13.189 9.851  -6.302 -1.316 0.152  C1  A1D8G 13 
A1D8G C2  C14 C 0 1 N N N N N N 5.853  12.391 10.991 -5.010 -0.540 0.126  C2  A1D8G 14 
A1D8G O1  O1  O 0 1 N N N N N N 7.189  12.647 11.123 -5.054 0.789  0.259  O1  A1D8G 15 
A1D8G C3  C15 C 0 1 N N N N N N 7.967  12.194 12.164 -3.916 1.498  0.237  C3  A1D8G 16 
A1D8G O2  O2  O 0 1 N N N N N N 9.140  12.539 12.134 -3.964 2.711  0.359  O2  A1D8G 17 
A1D8G O3  O3  O 0 1 N N N N N N 5.327  10.104 13.700 -1.480 -1.148 -0.222 O3  A1D8G 18 
A1D8G C9  C16 C 0 1 N N N N N N 6.636  8.152  13.692 -0.295 -0.165 -2.034 C9  A1D8G 19 
A1D8G O4  O4  O 0 1 N N N N N N 4.165  7.973  14.827 0.601  -1.934 1.195  O4  A1D8G 20 
A1D8G C11 C17 C 0 1 N N S N N N 4.460  9.600  16.563 2.209  -1.534 -0.570 C11 A1D8G 21 
A1D8G O5  O5  O 0 1 N N N N N N 5.279  10.617 17.127 2.927  -1.633 0.705  O5  A1D8G 22 
A1D8G C12 C18 C 0 1 N N R N N N 5.597  10.314 18.471 3.554  -0.348 0.982  C12 A1D8G 23 
A1D8G O6  O6  O 0 1 N N N N N N 5.927  11.515 19.116 4.744  -0.592 1.762  O6  A1D8G 24 
A1D8G C14 C19 C 0 1 N N N N N N 8.044  9.948  17.709 1.977  1.692  1.238  C14 A1D8G 25 
A1D8G C16 C20 C 0 1 N N N N N N 9.597  9.125  16.096 0.707  3.105  -0.304 C16 A1D8G 26 
A1D8G C18 C21 C 0 1 N N N N N N 8.188  10.648 14.149 -1.409 1.671  0.029  C18 A1D8G 27 
A1D8G C19 C22 C 0 1 N N N N N N 4.358  9.577  19.029 3.932  0.113  -0.421 C19 A1D8G 28 
A1D8G O7  O7  O 0 1 N N N N N N 3.416  7.751  17.729 2.401  0.204  -2.302 O7  A1D8G 29 
A1D8G H5  H1  H 0 1 N N N N N N 3.318  11.740 10.883 -3.783 -3.164 0.830  H5  A1D8G 30 
A1D8G H4  H2  H 0 1 N N N N N N 3.650  10.147 11.645 -4.793 -3.032 -0.629 H4  A1D8G 31 
A1D8G H6  H3  H 0 1 N N N N N N 3.233  11.563 12.669 -3.019 -3.028 -0.771 H6  A1D8G 32 
A1D8G H10 H4  H 0 1 N N N N N N 5.724  7.913  16.200 0.326  -2.515 -0.726 H10 A1D8G 33 
A1D8G H14 H5  H 0 1 N N N N N N 7.130  9.260  19.514 1.702  -0.239 2.069  H14 A1D8G 34 
A1D8G H15 H6  H 0 1 N N N N N N 6.544  8.458  18.017 3.008  0.672  2.776  H15 A1D8G 35 
A1D8G H18 H7  H 0 1 N N N N N N 7.644  8.307  16.393 1.611  1.259  -0.830 H18 A1D8G 36 
A1D8G H22 H8  H 0 1 N N N N N N 6.820  10.949 15.744 -0.191 0.507  1.377  H22 A1D8G 37 
A1D8G H27 H9  H 0 1 N N N N N N 3.669  8.047  20.396 5.027  1.857  0.163  H27 A1D8G 38 
A1D8G H25 H10 H 0 1 N N N N N N 5.268  7.714  19.648 4.674  1.753  -1.579 H25 A1D8G 39 
A1D8G H26 H11 H 0 1 N N N N N N 5.123  8.943  20.951 3.381  2.181  -0.433 H26 A1D8G 40 
A1D8G H30 H12 H 0 1 N N N N N N 2.340  9.609  19.777 4.889  -1.776 -0.912 H30 A1D8G 41 
A1D8G H29 H13 H 0 1 N N N N N N 3.316  11.059 20.190 5.438  -0.402 -1.901 H29 A1D8G 42 
A1D8G H28 H14 H 0 1 N N N N N N 2.693  10.842 18.520 5.988  -0.562 -0.216 H28 A1D8G 43 
A1D8G H2  H15 H 0 1 N N N N N N 6.105  13.787 9.398  -7.137 -0.628 0.284  H2  A1D8G 44 
A1D8G H3  H16 H 0 1 N N N N N N 4.881  12.508 9.096  -6.421 -1.855 -0.788 H3  A1D8G 45 
A1D8G H1  H17 H 0 1 N N N N N N 4.511  13.859 10.221 -6.282 -2.027 0.978  H1  A1D8G 46 
A1D8G H7  H18 H 0 1 N N N N N N 7.266  7.464  14.275 -0.299 -1.099 -2.595 H7  A1D8G 47 
A1D8G H9  H19 H 0 1 N N N N N N 5.774  7.603  13.284 -1.209 0.391  -2.247 H9  A1D8G 48 
A1D8G H8  H20 H 0 1 N N N N N N 7.224  8.577  12.865 0.569  0.432  -2.325 H8  A1D8G 49 
A1D8G H11 H21 H 0 1 N N N N N N 3.534  7.567  15.410 1.181  -2.650 1.488  H11 A1D8G 50 
A1D8G H12 H22 H 0 1 N N N N N N 3.604  10.053 16.041 2.488  -2.437 -1.167 H12 A1D8G 51 
A1D8G H13 H23 H 0 1 N N N N N N 6.145  11.338 20.023 4.575  -1.011 2.617  H13 A1D8G 52 
A1D8G H17 H24 H 0 1 N N N N N N 7.968  11.041 17.609 1.335  2.123  2.048  H17 A1D8G 53 
A1D8G H16 H25 H 0 1 N N N N N N 8.961  9.693  18.261 2.735  2.458  1.107  H16 A1D8G 54 
A1D8G H21 H26 H 0 1 N N N N N N 9.772  8.666  15.112 0.179  3.547  0.541  H21 A1D8G 55 
A1D8G H19 H27 H 0 1 N N N N N N 10.095 10.105 16.137 1.619  3.670  -0.498 H19 A1D8G 56 
A1D8G H20 H28 H 0 1 N N N N N N 10.005 8.473  16.883 0.068  3.132  -1.186 H20 A1D8G 57 
A1D8G H23 H29 H 0 1 N N N N N N 8.833  11.428 14.579 -1.371 2.100  -0.969 H23 A1D8G 58 
A1D8G H24 H30 H 0 1 N N N N N N 8.813  9.837  13.747 -1.493 2.445  0.789  H24 A1D8G 59 
# 
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 
A1D8G C1  C2  SING N N 1  
A1D8G C2  O1  SING N N 2  
A1D8G O1  C3  SING N N 3  
A1D8G C3  O2  DOUB N N 4  
A1D8G C3  C4  SING N N 5  
A1D8G C4  C5  DOUB N N 6  
A1D8G C5  C6  SING N N 7  
A1D8G C6  C7  SING N N 8  
A1D8G C5  O3  SING N N 9  
A1D8G O3  C8  SING N N 10 
A1D8G C8  C9  SING N N 11 
A1D8G C8  C10 SING N N 12 
A1D8G C10 O4  SING N N 13 
A1D8G C10 C11 SING N N 14 
A1D8G C11 O5  SING N N 15 
A1D8G O5  C12 SING N N 16 
A1D8G C12 O6  SING N N 17 
A1D8G C12 C13 SING N N 18 
A1D8G C13 C14 SING N N 19 
A1D8G C14 C15 SING N N 20 
A1D8G C15 C16 SING N N 21 
A1D8G C15 C17 SING N N 22 
A1D8G C17 C18 SING N N 23 
A1D8G C12 C19 SING N N 24 
A1D8G C19 C20 SING N N 25 
A1D8G C19 C21 SING N N 26 
A1D8G C19 C22 SING N N 27 
A1D8G C22 O7  DOUB N N 28 
A1D8G C2  C6  DOUB N N 29 
A1D8G C8  C17 SING N N 30 
A1D8G C4  C18 SING N N 31 
A1D8G C11 C22 SING N N 32 
A1D8G C7  H5  SING N N 33 
A1D8G C7  H4  SING N N 34 
A1D8G C7  H6  SING N N 35 
A1D8G C10 H10 SING N N 36 
A1D8G C13 H14 SING N N 37 
A1D8G C13 H15 SING N N 38 
A1D8G C15 H18 SING N N 39 
A1D8G C17 H22 SING N N 40 
A1D8G C20 H27 SING N N 41 
A1D8G C20 H25 SING N N 42 
A1D8G C20 H26 SING N N 43 
A1D8G C21 H30 SING N N 44 
A1D8G C21 H29 SING N N 45 
A1D8G C21 H28 SING N N 46 
A1D8G C1  H2  SING N N 47 
A1D8G C1  H3  SING N N 48 
A1D8G C1  H1  SING N N 49 
A1D8G C9  H7  SING N N 50 
A1D8G C9  H9  SING N N 51 
A1D8G C9  H8  SING N N 52 
A1D8G O4  H11 SING N N 53 
A1D8G C11 H12 SING N N 54 
A1D8G O6  H13 SING N N 55 
A1D8G C14 H17 SING N N 56 
A1D8G C14 H16 SING N N 57 
A1D8G C16 H21 SING N N 58 
A1D8G C16 H19 SING N N 59 
A1D8G C16 H20 SING N N 60 
A1D8G C18 H23 SING N N 61 
A1D8G C18 H24 SING N N 62 
# 
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 
A1D8G InChI            InChI                1.06  "InChI=1S/C22H30O7/c1-10-7-8-22(26)20(4,5)17(23)16(29-22)18(24)21(6)14(10)9-13-15(28-21)11(2)12(3)27-19(13)25/h10,14,16,18,24,26H,7-9H2,1-6H3/t10-,14+,16+,18+,21-,22+/m0/s1" 
A1D8G InChIKey         InChI                1.06  QNQZYCSIYIBTGT-RGFUBJRLSA-N                                                                                                                                                   
A1D8G SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CC[C@@]2(O)O[C@@H]([C@@H](O)[C@@]3(C)OC4=C(C[C@H]13)C(=O)OC(=C4C)C)C(=O)C2(C)C"                                                                                       
A1D8G SMILES           CACTVS               3.385 "C[CH]1CC[C]2(O)O[CH]([CH](O)[C]3(C)OC4=C(C[CH]13)C(=O)OC(=C4C)C)C(=O)C2(C)C"                                                                                                 
A1D8G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CC[C@@]2(C(C(=O)[C@@H](O2)[C@H]([C@@]3([C@@H]1CC4=C(O3)C(=C(OC4=O)C)C)C)O)(C)C)O"                                                                                     
A1D8G SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCC2(C(C(=O)C(O2)C(C3(C1CC4=C(O3)C(=C(OC4=O)C)C)C)O)(C)C)O"                                                                                                               
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D8G 
_pdbx_chem_comp_synonyms.name         "Emerone B" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D8G "Create component" 2024-05-22 PDBC 
A1D8G "Initial release"  2025-05-14 RCSB 
# 
