data_8T9
# 
_chem_comp.id                                    8T9 
_chem_comp.name                                  "preaustinoid A3" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H32 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-09-13 
_chem_comp.pdbx_modified_date                    2018-01-19 
_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                        456.528 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8T9 
_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        5YBR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.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 
8T9 C10 C1  C 0 1 N N N 19.902 170.010 -21.137 0.466  -0.955 2.177  C10 8T9 1  
8T9 C13 C2  C 0 1 N N N 21.152 168.881 -22.956 1.201  -2.292 0.227  C13 8T9 2  
8T9 C15 C3  C 0 1 N N N 18.917 167.999 -23.898 1.389  -0.268 -1.170 C15 8T9 3  
8T9 C17 C4  C 0 1 N N N 20.759 166.472 -23.307 0.720  -2.425 -2.208 C17 8T9 4  
8T9 C20 C5  C 0 1 N N N 19.453 166.685 -19.757 -2.179 0.465  -1.363 C20 8T9 5  
8T9 C21 C6  C 0 1 N N N 19.455 166.484 -17.471 -4.247 -0.762 -1.042 C21 8T9 6  
8T9 C22 C7  C 0 1 N N N 20.159 166.585 -18.625 -3.130 -0.301 -1.884 C22 8T9 7  
8T9 C24 C8  C 0 1 N N N 17.030 165.078 -18.865 -4.373 2.152  -0.240 C24 8T9 8  
8T9 C26 C9  C 0 1 N N N 16.471 170.989 -26.252 4.835  2.401  -1.453 C26 8T9 9  
8T9 C01 C10 C 0 1 N N R 18.055 167.222 -19.750 -2.234 0.880  0.088  C01 8T9 10 
8T9 C02 C11 C 0 1 N N N 18.264 168.711 -19.768 -1.470 -0.116 0.917  C02 8T9 11 
8T9 C03 C12 C 0 1 N N N 17.339 166.836 -21.058 -1.561 2.251  0.231  C03 8T9 12 
8T9 C04 C13 C 0 1 N N N 16.710 167.969 -21.762 -0.094 2.119  -0.182 C04 8T9 13 
8T9 C05 C14 C 0 1 N N S 17.582 169.214 -22.047 0.643  1.159  0.729  C05 8T9 14 
8T9 C06 C15 C 0 1 N N N 18.614 169.240 -20.958 -0.218 0.037  1.254  C06 8T9 15 
8T9 C07 C16 C 0 1 N N S 18.217 169.298 -23.477 1.860  0.564  0.005  C07 8T9 16 
8T9 C08 C17 C 0 1 N N N 19.253 170.405 -23.424 2.542  -0.392 0.975  C08 8T9 17 
8T9 C09 C18 C 0 1 N N R 20.427 170.162 -22.575 1.685  -1.551 1.456  C09 8T9 18 
8T9 C11 C19 C 0 1 N N N 16.711 170.452 -21.792 1.152  1.967  1.931  C11 8T9 19 
8T9 C12 C20 C 0 1 N N N 19.079 171.635 -23.947 3.783  -0.231 1.361  C12 8T9 20 
8T9 O01 O1  O 0 1 N N N 22.294 168.692 -22.559 0.518  -3.285 0.332  O01 8T9 21 
8T9 C14 C21 C 0 1 N N S 20.436 167.858 -23.841 1.595  -1.767 -1.135 C14 8T9 22 
8T9 O02 O2  O 0 1 N N N 18.270 167.062 -24.322 0.872  0.246  -2.136 O02 8T9 23 
8T9 C16 C22 C 0 1 N N N 21.447 171.296 -22.701 2.474  -2.475 2.385  C16 8T9 24 
8T9 O03 O3  O 0 1 N N N 20.978 167.863 -25.141 2.967  -2.073 -1.395 O03 8T9 25 
8T9 C18 C23 C 0 1 N N N 18.414 169.549 -18.526 -2.167 -1.395 1.320  C18 8T9 26 
8T9 C19 C24 C 0 1 N N N 17.331 166.545 -18.557 -3.698 0.989  0.511  C19 8T9 27 
8T9 O04 O4  O 0 1 N N N 18.099 166.563 -17.367 -4.426 -0.224 0.182  O04 8T9 28 
8T9 O05 O5  O 0 1 N N N 20.085 166.308 -16.454 -4.988 -1.646 -1.444 O05 8T9 29 
8T9 C23 C25 C 0 1 N N N 15.966 167.178 -18.282 -3.813 1.276  2.012  C23 8T9 30 
8T9 C25 C26 C 0 1 N N N 17.172 169.580 -24.580 2.816  1.643  -0.440 C25 8T9 31 
8T9 O06 O6  O 0 1 N N N 16.017 169.233 -24.452 2.548  2.805  -0.246 O06 8T9 32 
8T9 O07 O7  O 0 1 N N N 17.496 170.166 -25.752 3.964  1.312  -1.052 O07 8T9 33 
8T9 H1  H1  H 0 1 N N N 20.680 169.498 -20.552 0.827  -0.419 3.070  H1  8T9 34 
8T9 H2  H2  H 0 1 N N N 19.744 171.021 -20.732 -0.164 -1.754 2.533  H2  8T9 35 
8T9 H3  H3  H 0 1 N N N 20.370 166.373 -22.283 0.998  -2.042 -3.190 H3  8T9 36 
8T9 H4  H4  H 0 1 N N N 20.292 165.713 -23.952 0.867  -3.505 -2.184 H4  8T9 37 
8T9 H5  H5  H 0 1 N N N 21.849 166.327 -23.300 -0.328 -2.197 -2.013 H5  8T9 38 
8T9 H6  H6  H 0 1 N N N 19.898 166.374 -20.690 -1.366 0.798  -1.982 H6  8T9 39 
8T9 H8  H8  H 0 1 N N N 21.239 166.585 -18.630 -3.083 -0.586 -2.925 H8  8T9 40 
8T9 H10 H10 H 0 1 N N N 16.518 164.620 -18.006 -4.321 1.970  -1.314 H10 8T9 41 
8T9 H11 H11 H 0 1 N N N 16.384 165.015 -19.753 -5.417 2.225  0.066  H11 8T9 42 
8T9 H12 H12 H 0 1 N N N 17.972 164.543 -19.058 -3.860 3.084  -0.004 H12 8T9 43 
8T9 H13 H13 H 0 1 N N N 16.791 171.437 -27.204 4.307  3.051  -2.151 H13 8T9 44 
8T9 H14 H14 H 0 1 N N N 15.565 170.387 -26.417 5.127  2.976  -0.573 H14 8T9 45 
8T9 H15 H15 H 0 1 N N N 16.254 171.787 -25.526 5.725  1.997  -1.934 H15 8T9 46 
8T9 H17 H17 H 0 1 N N N 16.556 166.102 -20.818 -2.026 2.985  -0.429 H17 8T9 47 
8T9 H18 H18 H 0 1 N N N 18.077 166.378 -21.733 -1.616 2.598  1.261  H18 8T9 48 
8T9 H19 H19 H 0 1 N N N 15.855 168.299 -21.154 -0.038 1.793  -1.214 H19 8T9 49 
8T9 H20 H20 H 0 1 N N N 16.348 167.593 -22.730 0.369  3.109  -0.102 H20 8T9 50 
8T9 H22 H22 H 0 1 N N N 16.268 170.388 -20.787 0.307  2.415  2.452  H22 8T9 51 
8T9 H23 H23 H 0 1 N N N 17.332 171.358 -21.862 1.690  1.306  2.611  H23 8T9 52 
8T9 H24 H24 H 0 1 N N N 15.910 170.498 -22.544 1.822  2.753  1.582  H24 8T9 53 
8T9 H25 H25 H 0 1 N N N 19.795 172.417 -23.739 4.360  0.603  0.990  H25 8T9 54 
8T9 H26 H26 H 0 1 N N N 18.224 171.839 -24.574 4.229  -0.933 2.050  H26 8T9 55 
8T9 H27 H27 H 0 1 N N N 22.312 171.085 -22.055 3.340  -2.870 1.854  H27 8T9 56 
8T9 H28 H28 H 0 1 N N N 21.781 171.375 -23.746 2.808  -1.913 3.258  H28 8T9 57 
8T9 H29 H29 H 0 1 N N N 20.981 172.244 -22.393 1.837  -3.299 2.705  H29 8T9 58 
8T9 H30 H30 H 0 1 N N N 20.324 167.558 -25.759 3.168  -3.019 -1.387 H30 8T9 59 
8T9 H31 H31 H 0 1 N N N 18.086 168.970 -17.650 -2.915 -1.652 0.570  H31 8T9 60 
8T9 H32 H32 H 0 1 N N N 19.469 169.835 -18.402 -1.435 -2.199 1.395  H32 8T9 61 
8T9 H33 H33 H 0 1 N N N 17.797 170.455 -18.618 -2.653 -1.255 2.286  H33 8T9 62 
8T9 H34 H34 H 0 1 N N N 15.490 166.669 -17.431 -4.865 1.346  2.289  H34 8T9 63 
8T9 H35 H35 H 0 1 N N N 16.097 168.244 -18.044 -3.343 0.468  2.573  H35 8T9 64 
8T9 H36 H36 H 0 1 N N N 15.329 167.077 -19.173 -3.313 2.217  2.242  H36 8T9 65 
# 
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 
8T9 C26 O07 SING N N 1  
8T9 O07 C25 SING N N 2  
8T9 O03 C14 SING N N 3  
8T9 C25 O06 DOUB N N 4  
8T9 C25 C07 SING N N 5  
8T9 O02 C15 DOUB N N 6  
8T9 C12 C08 DOUB N N 7  
8T9 C15 C14 SING N N 8  
8T9 C15 C07 SING N N 9  
8T9 C14 C17 SING N N 10 
8T9 C14 C13 SING N N 11 
8T9 C07 C08 SING N N 12 
8T9 C07 C05 SING N N 13 
8T9 C08 C09 SING N N 14 
8T9 C13 C09 SING N N 15 
8T9 C13 O01 DOUB N N 16 
8T9 C16 C09 SING N N 17 
8T9 C09 C10 SING N N 18 
8T9 C05 C11 SING N N 19 
8T9 C05 C04 SING N N 20 
8T9 C05 C06 SING N N 21 
8T9 C04 C03 SING N N 22 
8T9 C10 C06 SING N N 23 
8T9 C03 C01 SING N N 24 
8T9 C06 C02 DOUB N N 25 
8T9 C02 C01 SING N N 26 
8T9 C02 C18 SING N N 27 
8T9 C20 C01 SING N N 28 
8T9 C20 C22 DOUB N N 29 
8T9 C01 C19 SING N N 30 
8T9 C24 C19 SING N N 31 
8T9 C22 C21 SING N N 32 
8T9 C19 C23 SING N N 33 
8T9 C19 O04 SING N N 34 
8T9 C21 O04 SING N N 35 
8T9 C21 O05 DOUB N N 36 
8T9 C10 H1  SING N N 37 
8T9 C10 H2  SING N N 38 
8T9 C17 H3  SING N N 39 
8T9 C17 H4  SING N N 40 
8T9 C17 H5  SING N N 41 
8T9 C20 H6  SING N N 42 
8T9 C22 H8  SING N N 43 
8T9 C24 H10 SING N N 44 
8T9 C24 H11 SING N N 45 
8T9 C24 H12 SING N N 46 
8T9 C26 H13 SING N N 47 
8T9 C26 H14 SING N N 48 
8T9 C26 H15 SING N N 49 
8T9 C03 H17 SING N N 50 
8T9 C03 H18 SING N N 51 
8T9 C04 H19 SING N N 52 
8T9 C04 H20 SING N N 53 
8T9 C11 H22 SING N N 54 
8T9 C11 H23 SING N N 55 
8T9 C11 H24 SING N N 56 
8T9 C12 H25 SING N N 57 
8T9 C12 H26 SING N N 58 
8T9 C16 H27 SING N N 59 
8T9 C16 H28 SING N N 60 
8T9 C16 H29 SING N N 61 
8T9 O03 H30 SING N N 62 
8T9 C18 H31 SING N N 63 
8T9 C18 H32 SING N N 64 
8T9 C18 H33 SING N N 65 
8T9 C23 H34 SING N N 66 
8T9 C23 H35 SING N N 67 
8T9 C23 H36 SING N N 68 
# 
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 
8T9 InChI            InChI                1.03  "InChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24+,25+,26+/m1/s1" 
8T9 InChIKey         InChI                1.03  HYHJAMQARBFCBV-RXBPMRIASA-N                                                                                                                                                       
8T9 SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@@]12C(=C)[C@@](C)(CC3=C(C)[C@@]4(CC[C@]13C)C=CC(=O)OC4(C)C)C(=O)[C@](C)(O)C2=O"                                                                                        
8T9 SMILES           CACTVS               3.385 "COC(=O)[C]12C(=C)[C](C)(CC3=C(C)[C]4(CC[C]13C)C=CC(=O)OC4(C)C)C(=O)[C](C)(O)C2=O"                                                                                                
8T9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C2C[C@@]3(C(=C)[C@]([C@]2(CC[C@@]14C=CC(=O)OC4(C)C)C)(C(=O)[C@@](C3=O)(C)O)C(=O)OC)C"                                                                                        
8T9 SMILES           "OpenEye OEToolkits" 2.0.6 "CC1=C2CC3(C(=C)C(C2(CCC14C=CC(=O)OC4(C)C)C)(C(=O)C(C3=O)(C)O)C(=O)OC)C"                                                                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
8T9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
;methyl (1'~{S},2'~{S},3~{R},9'~{R},11'~{S})-2,2,2',6',9',11'-hexamethyl-13'-methylidene-11'-oxidanyl-6,10',12'-tris(oxidanylidene)spiro[pyran-3,5'-tricyclo[7.3.1.0^{2,7}]tridec-6-ene]-1'-carboxylate
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8T9 "Create component" 2017-09-13 PDBJ 
8T9 "Initial release"  2018-01-24 RCSB 
# 
