data_D7O
# 
_chem_comp.id                                    D7O 
_chem_comp.name                                  "~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-17 
_chem_comp.pdbx_modified_date                    2024-07-19 
_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                        294.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D7O 
_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        8PT3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
D7O C1  C1  C 0 1 N N N N N N -27.131 -35.805 21.685 0.327  -1.427 -0.569 C1  D7O 1  
D7O C2  C2  C 0 1 N N S N N N -26.169 -34.618 21.622 0.388  -0.199 0.314  C2  D7O 2  
D7O C3  C3  C 0 1 N N N N N N -25.200 -34.545 22.825 -0.754 0.751  -0.059 C3  D7O 3  
D7O C8  C4  C 0 1 N N N N N N -25.389 -37.428 21.490 -1.557 -2.270 0.720  C8  D7O 4  
D7O C14 C5  C 0 1 N N N N N N -23.612 -35.795 24.319 -3.264 0.893  -0.248 C14 D7O 5  
D7O C15 C6  C 0 1 N N N N N N -21.403 -35.053 24.768 -4.667 2.660  0.522  C15 D7O 6  
D7O C16 C7  C 0 1 N N N N N N -26.925 -33.318 21.406 1.709  0.499  0.114  C16 D7O 7  
D7O C17 C8  C 0 1 N N N N N N -26.484 -30.891 21.284 4.089  0.588  0.162  C17 D7O 8  
D7O C19 C9  C 0 1 N N N N N N -27.828 -30.483 21.837 4.105  1.832  1.052  C19 D7O 9  
D7O C20 C10 C 0 1 N N N N N N -25.372 -30.040 21.843 4.183  1.009  -1.306 C20 D7O 10 
D7O C18 C11 C 0 1 N N N N N N -26.485 -30.899 19.773 5.282  -0.305 0.513  C18 D7O 11 
D7O C7  C12 C 0 1 N N N N N N -24.150 -36.775 22.070 -2.173 -0.942 1.111  C7  D7O 12 
D7O C5  C13 C 0 1 N N N N N N -25.918 -36.745 23.722 -1.970 -1.024 -1.309 C5  D7O 13 
D7O C6  C14 C 0 1 N N R N N N -26.573 -37.045 22.365 -1.033 -2.106 -0.703 C6  D7O 14 
D7O C9  C15 C 0 1 N N N N N N -25.433 -38.180 20.406 -1.487 -3.349 1.460  C9  D7O 15 
D7O C4  C16 C 0 1 N N S N N N -24.690 -35.935 23.254 -2.076 -0.025 -0.127 C4  D7O 16 
D7O O4  O1  O 0 1 N N N N N N -28.250 -35.784 21.219 1.304  -1.846 -1.143 O4  D7O 17 
D7O O3  O2  O 0 1 N N N N N N -26.171 -32.269 21.732 2.855  -0.147 0.377  O3  D7O 18 
D7O O2  O3  O 0 1 N N N N N N -28.038 -33.253 20.945 1.735  1.640  -0.283 O2  D7O 19 
D7O O   O4  O 0 1 N N N N N N -22.463 -35.332 23.820 -3.504 1.809  0.704  O   D7O 20 
D7O O1  O5  O 0 1 N N N N N N -23.780 -36.053 25.483 -4.001 0.806  -1.202 O1  D7O 21 
D7O H1  H1  H 0 1 N N N N N N -25.543 -34.770 20.730 0.287  -0.496 1.358  H1  D7O 22 
D7O H2  H2  H 0 1 N N N N N N -24.337 -33.923 22.546 -0.833 1.535  0.694  H2  D7O 23 
D7O H3  H3  H 0 1 N N N N N N -25.725 -34.084 23.674 -0.547 1.201  -1.030 H3  D7O 24 
D7O H4  H4  H 0 1 N N N N N N -20.518 -34.680 24.231 -4.744 3.352  1.360  H4  D7O 25 
D7O H5  H5  H 0 1 N N N N N N -21.744 -34.292 25.485 -4.564 3.222  -0.406 H5  D7O 26 
D7O H6  H6  H 0 1 N N N N N N -21.142 -35.975 25.308 -5.564 2.043  0.476  H6  D7O 27 
D7O H7  H7  H 0 1 N N N N N N -27.790 -30.488 22.936 4.038  1.532  2.098  H7  D7O 28 
D7O H8  H8  H 0 1 N N N N N N -28.078 -29.472 21.484 5.031  2.383  0.890  H8  D7O 29 
D7O H9  H9  H 0 1 N N N N N N -28.596 -31.191 21.493 3.255  2.468  0.802  H9  D7O 30 
D7O H10 H10 H 0 1 N N N N N N -25.409 -30.063 22.942 3.333  1.645  -1.556 H10 D7O 31 
D7O H11 H11 H 0 1 N N N N N N -24.403 -30.432 21.501 5.109  1.560  -1.468 H11 D7O 32 
D7O H12 H12 H 0 1 N N N N N N -25.492 -29.004 21.494 4.172  0.123  -1.940 H12 D7O 33 
D7O H13 H13 H 0 1 N N N N N N -26.714 -29.890 19.401 5.271  -1.191 -0.121 H13 D7O 34 
D7O H14 H14 H 0 1 N N N N N N -25.495 -31.208 19.407 6.208  0.246  0.351  H14 D7O 35 
D7O H15 H15 H 0 1 N N N N N N -27.247 -31.605 19.411 5.215  -0.605 1.558  H15 D7O 36 
D7O H16 H16 H 0 1 N N N N N N -23.436 -37.534 22.422 -3.217 -1.083 1.389  H16 D7O 37 
D7O H17 H17 H 0 1 N N N N N N -23.662 -36.131 21.324 -1.621 -0.505 1.943  H17 D7O 38 
D7O H18 H18 H 0 1 N N N N N N -26.577 -36.149 24.371 -1.515 -0.554 -2.181 H18 D7O 39 
D7O H19 H19 H 0 1 N N N N N N -25.624 -37.666 24.246 -2.945 -1.444 -1.558 H19 D7O 40 
D7O H20 H20 H 0 1 N N N N N N -27.317 -37.852 22.436 -0.999 -3.040 -1.266 H20 D7O 41 
D7O H21 H21 H 0 1 N N N N N N -26.375 -38.585 20.068 -1.896 -3.345 2.460  H21 D7O 42 
D7O H22 H22 H 0 1 N N N N N N -24.527 -38.390 19.857 -1.021 -4.242 1.071  H22 D7O 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 
D7O C18 C17 SING N N 1  
D7O C9  C8  DOUB N N 2  
D7O O2  C16 DOUB N N 3  
D7O O4  C1  DOUB N N 4  
D7O C17 O3  SING N N 5  
D7O C17 C19 SING N N 6  
D7O C17 C20 SING N N 7  
D7O C16 C2  SING N N 8  
D7O C16 O3  SING N N 9  
D7O C8  C7  SING N N 10 
D7O C8  C6  SING N N 11 
D7O C2  C1  SING N N 12 
D7O C2  C3  SING N N 13 
D7O C1  C6  SING N N 14 
D7O C7  C4  SING N N 15 
D7O C6  C5  SING N N 16 
D7O C3  C4  SING N N 17 
D7O C4  C5  SING N N 18 
D7O C4  C14 SING N N 19 
D7O O   C14 SING N N 20 
D7O O   C15 SING N N 21 
D7O C14 O1  DOUB N N 22 
D7O C2  H1  SING N N 23 
D7O C3  H2  SING N N 24 
D7O C3  H3  SING N N 25 
D7O C15 H4  SING N N 26 
D7O C15 H5  SING N N 27 
D7O C15 H6  SING N N 28 
D7O C19 H7  SING N N 29 
D7O C19 H8  SING N N 30 
D7O C19 H9  SING N N 31 
D7O C20 H10 SING N N 32 
D7O C20 H11 SING N N 33 
D7O C20 H12 SING N N 34 
D7O C18 H13 SING N N 35 
D7O C18 H14 SING N N 36 
D7O C18 H15 SING N N 37 
D7O C7  H16 SING N N 38 
D7O C7  H17 SING N N 39 
D7O C5  H18 SING N N 40 
D7O C5  H19 SING N N 41 
D7O C6  H20 SING N N 42 
D7O C9  H21 SING N N 43 
D7O C9  H22 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 
D7O InChI            InChI                1.06  "InChI=1S/C16H22O5/c1-9-6-16(14(19)20-5)7-10(9)12(17)11(8-16)13(18)21-15(2,3)4/h10-11H,1,6-8H2,2-5H3/t10-,11+,16+/m1/s1" 
D7O InChIKey         InChI                1.06  ILHZGEBKECHEND-GDLVEWKHSA-N                                                                                              
D7O SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@]12C[C@H](C(=C)C1)C(=O)[C@H](C2)C(=O)OC(C)(C)C"                                                               
D7O SMILES           CACTVS               3.385 "COC(=O)[C]12C[CH](C(=C)C1)C(=O)[CH](C2)C(=O)OC(C)(C)C"                                                                  
D7O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)[C@H]1C[C@]2(C[C@@H](C1=O)C(=C)C2)C(=O)OC"                                                                
D7O SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)C1CC2(CC(C1=O)C(=C)C2)C(=O)OC"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           D7O 
_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~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-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 
D7O "Create component" 2023-07-17 PDBE 
D7O "Initial release"  2024-07-24 RCSB 
# 
