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 #