data_8SX # _chem_comp.id 8SX _chem_comp.name "preaustinoid A1" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H36 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 460.560 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8SX _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 5YBO _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 8SX C10 C1 C 0 1 N N N 65.837 319.573 12.947 -0.286 1.206 1.745 C10 8SX 1 8SX C13 C2 C 0 1 N N N 66.545 321.036 16.006 -3.614 0.176 1.633 C13 8SX 2 8SX C15 C3 C 0 1 N N S 65.269 317.297 15.673 -2.101 1.661 -1.291 C15 8SX 3 8SX C17 C4 C 0 1 N N N 64.180 320.723 14.451 -2.358 2.573 2.299 C17 8SX 4 8SX C20 C5 C 0 1 N N N 65.290 316.071 10.127 3.197 1.746 -0.517 C20 8SX 5 8SX C21 C6 C 0 1 N N N 66.013 316.157 8.793 4.529 1.056 -0.458 C21 8SX 6 8SX C22 C7 C 0 1 N N N 68.210 315.729 9.952 3.826 -1.242 -0.291 C22 8SX 7 8SX C24 C8 C 0 1 N N N 68.263 314.190 10.152 4.010 -1.745 -1.742 C24 8SX 8 8SX C26 C9 C 0 1 N N N 69.239 320.582 18.086 -4.914 -2.779 -0.781 C26 8SX 9 8SX C01 C10 C 0 1 N N S 67.864 316.500 11.284 2.353 -0.994 -0.091 C01 8SX 10 8SX C02 C11 C 0 1 N N S 66.955 317.790 11.294 1.791 0.114 0.768 C02 8SX 11 8SX C03 C12 C 0 1 N N N 69.144 316.777 12.105 1.543 -2.292 0.014 C03 8SX 12 8SX C04 C13 C 0 1 N N N 68.956 317.326 13.539 0.104 -1.989 -0.420 C04 8SX 13 8SX C05 C14 C 0 1 N N S 68.077 318.596 13.741 -0.538 -0.996 0.547 C05 8SX 14 8SX C06 C15 C 0 1 N N S 66.834 318.391 12.775 0.280 0.271 0.678 C06 8SX 15 8SX C07 C16 C 0 1 N N R 67.567 318.774 15.256 -1.925 -0.593 0.006 C07 8SX 16 8SX C08 C17 C 0 1 N N N 66.485 319.888 15.290 -2.478 0.396 1.013 C08 8SX 17 8SX C09 C18 C 0 1 N N R 65.277 319.633 14.386 -1.684 1.656 1.280 C09 8SX 18 8SX C11 C19 C 0 1 N N N 67.471 318.857 10.290 2.047 -0.370 2.186 C11 8SX 19 8SX C12 C20 C 0 1 N N N 68.938 319.849 13.354 -0.768 -1.698 1.892 C12 8SX 20 8SX C14 C21 C 0 1 N N N 64.578 318.294 14.694 -1.513 2.322 -0.068 C14 8SX 21 8SX O01 O1 O 0 1 N N N 63.502 318.059 14.164 -0.915 3.369 -0.163 O01 8SX 22 8SX C16 C22 C 0 1 N N N 66.828 317.481 15.772 -1.737 0.193 -1.267 C16 8SX 23 8SX O02 O2 O 0 1 N N N 67.499 316.585 16.247 -1.312 -0.341 -2.268 O02 8SX 24 8SX C18 C23 C 0 1 N N N 64.927 315.852 15.284 -1.511 2.307 -2.552 C18 8SX 25 8SX O03 O3 O 0 1 N N N 64.644 317.436 16.953 -3.522 1.819 -1.305 O03 8SX 26 8SX C19 C24 C 0 1 N N N 65.482 317.389 10.880 2.503 1.500 0.821 C19 8SX 27 8SX O04 O4 O 0 1 N N N 67.390 316.049 8.856 4.761 -0.163 -0.103 O04 8SX 28 8SX O05 O5 O 0 1 N N N 65.411 316.318 7.749 5.489 1.732 -0.769 O05 8SX 29 8SX C23 C25 C 0 1 N N N 69.593 316.109 9.374 4.264 -2.401 0.623 C23 8SX 30 8SX C25 C26 C 0 1 N N N 68.700 319.020 16.346 -2.840 -1.775 -0.172 C25 8SX 31 8SX O06 O6 O 0 1 N N N 69.855 318.711 16.087 -2.453 -2.885 0.103 O06 8SX 32 8SX O07 O7 O 0 1 N N N 68.387 319.575 17.562 -4.087 -1.594 -0.635 O07 8SX 33 8SX H1 H1 H 0 1 N N N 66.358 320.516 12.726 -0.380 0.712 2.708 H1 8SX 34 8SX H2 H2 H 0 1 N N N 65.002 319.442 12.243 0.343 2.090 1.855 H2 8SX 35 8SX H3 H3 H 0 1 N N N 67.405 321.241 16.626 -4.175 -0.724 1.430 H3 8SX 36 8SX H4 H4 H 0 1 N N N 65.733 321.746 15.957 -3.988 0.896 2.346 H4 8SX 37 8SX H5 H5 H 0 1 N N N 63.774 320.775 15.472 -1.746 3.463 2.448 H5 8SX 38 8SX H6 H6 H 0 1 N N N 64.614 321.697 14.180 -3.341 2.866 1.930 H6 8SX 39 8SX H7 H7 H 0 1 N N N 63.372 320.473 13.747 -2.468 2.045 3.246 H7 8SX 40 8SX H8 H8 H 0 1 N N N 64.218 315.897 9.955 3.346 2.817 -0.657 H8 8SX 41 8SX H9 H9 H 0 1 N N N 65.706 315.243 10.720 2.601 1.354 -1.330 H9 8SX 42 8SX H10 H10 H 0 1 N N N 68.907 313.953 11.012 3.650 -0.987 -2.437 H10 8SX 43 8SX H11 H11 H 0 1 N N N 67.248 313.809 10.339 5.067 -1.937 -1.928 H11 8SX 44 8SX H12 H12 H 0 1 N N N 68.671 313.717 9.247 3.443 -2.666 -1.882 H12 8SX 45 8SX H13 H13 H 0 1 N N N 68.853 320.920 19.059 -4.439 -3.469 -1.479 H13 8SX 46 8SX H14 H14 H 0 1 N N N 70.252 320.174 18.216 -5.029 -3.263 0.188 H14 8SX 47 8SX H15 H15 H 0 1 N N N 69.273 321.433 17.389 -5.894 -2.493 -1.164 H15 8SX 48 8SX H16 H16 H 0 1 N N N 67.303 315.768 11.884 2.056 -0.645 -1.106 H16 8SX 49 8SX H17 H17 H 0 1 N N N 69.699 315.831 12.183 1.945 -3.040 -0.679 H17 8SX 50 8SX H18 H18 H 0 1 N N N 69.744 317.510 11.546 1.561 -2.701 1.016 H18 8SX 51 8SX H19 H19 H 0 1 N N N 68.505 316.521 14.138 0.120 -1.577 -1.427 H19 8SX 52 8SX H20 H20 H 0 1 N N N 69.957 317.559 13.931 -0.454 -2.929 -0.420 H20 8SX 53 8SX H21 H21 H 0 1 N N N 66.298 317.579 13.288 0.126 0.823 -0.298 H21 8SX 54 8SX H22 H22 H 0 1 N N N 68.496 319.150 10.560 3.121 -0.394 2.373 H22 8SX 55 8SX H23 H23 H 0 1 N N N 67.466 318.436 9.274 1.570 0.310 2.893 H23 8SX 56 8SX H24 H24 H 0 1 N N N 66.816 319.740 10.325 1.634 -1.371 2.309 H24 8SX 57 8SX H25 H25 H 0 1 N N N 69.783 319.944 14.052 0.166 -2.144 2.234 H25 8SX 58 8SX H26 H26 H 0 1 N N N 69.321 319.728 12.330 -1.113 -0.970 2.627 H26 8SX 59 8SX H27 H27 H 0 1 N N N 68.314 320.753 13.408 -1.520 -2.477 1.771 H27 8SX 60 8SX H28 H28 H 0 1 N N N 65.419 315.158 15.981 -1.916 1.816 -3.436 H28 8SX 61 8SX H29 H29 H 0 1 N N N 63.838 315.708 15.331 -1.770 3.366 -2.573 H29 8SX 62 8SX H30 H30 H 0 1 N N N 65.279 315.655 14.261 -0.426 2.199 -2.541 H30 8SX 63 8SX H31 H31 H 0 1 N N N 65.048 316.837 17.570 -3.816 2.740 -1.321 H31 8SX 64 8SX H32 H32 H 0 1 N N N 65.090 318.193 10.240 3.253 1.470 1.608 H32 8SX 65 8SX H33 H33 H 0 1 N N N 64.886 317.331 11.802 1.779 2.283 1.008 H33 8SX 66 8SX H34 H34 H 0 1 N N N 70.371 315.914 10.126 5.306 -2.647 0.422 H34 8SX 67 8SX H35 H35 H 0 1 N N N 69.793 315.507 8.476 4.155 -2.102 1.666 H35 8SX 68 8SX H36 H36 H 0 1 N N N 69.599 317.176 9.108 3.640 -3.273 0.428 H36 8SX 69 # 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 8SX O05 C21 DOUB N N 1 8SX C21 O04 SING N N 2 8SX C21 C20 SING N N 3 8SX O04 C22 SING N N 4 8SX C23 C22 SING N N 5 8SX C22 C24 SING N N 6 8SX C22 C01 SING N N 7 8SX C20 C19 SING N N 8 8SX C11 C02 SING N N 9 8SX C19 C02 SING N N 10 8SX C01 C02 SING N N 11 8SX C01 C03 SING N N 12 8SX C02 C06 SING N N 13 8SX C03 C04 SING N N 14 8SX C06 C10 SING N N 15 8SX C06 C05 SING N N 16 8SX C10 C09 SING N N 17 8SX C12 C05 SING N N 18 8SX C04 C05 SING N N 19 8SX C05 C07 SING N N 20 8SX O01 C14 DOUB N N 21 8SX C09 C17 SING N N 22 8SX C09 C14 SING N N 23 8SX C09 C08 SING N N 24 8SX C14 C15 SING N N 25 8SX C07 C08 SING N N 26 8SX C07 C16 SING N N 27 8SX C07 C25 SING N N 28 8SX C18 C15 SING N N 29 8SX C08 C13 DOUB N N 30 8SX C15 C16 SING N N 31 8SX C15 O03 SING N N 32 8SX C16 O02 DOUB N N 33 8SX O06 C25 DOUB N N 34 8SX C25 O07 SING N N 35 8SX O07 C26 SING N N 36 8SX C10 H1 SING N N 37 8SX C10 H2 SING N N 38 8SX C13 H3 SING N N 39 8SX C13 H4 SING N N 40 8SX C17 H5 SING N N 41 8SX C17 H6 SING N N 42 8SX C17 H7 SING N N 43 8SX C20 H8 SING N N 44 8SX C20 H9 SING N N 45 8SX C24 H10 SING N N 46 8SX C24 H11 SING N N 47 8SX C24 H12 SING N N 48 8SX C26 H13 SING N N 49 8SX C26 H14 SING N N 50 8SX C26 H15 SING N N 51 8SX C01 H16 SING N N 52 8SX C03 H17 SING N N 53 8SX C03 H18 SING N N 54 8SX C04 H19 SING N N 55 8SX C04 H20 SING N N 56 8SX C06 H21 SING N N 57 8SX C11 H22 SING N N 58 8SX C11 H23 SING N N 59 8SX C11 H24 SING N N 60 8SX C12 H25 SING N N 61 8SX C12 H26 SING N N 62 8SX C12 H27 SING N N 63 8SX C18 H28 SING N N 64 8SX C18 H29 SING N N 65 8SX C18 H30 SING N N 66 8SX O03 H31 SING N N 67 8SX C19 H32 SING N N 68 8SX C19 H33 SING N N 69 8SX C23 H34 SING N N 70 8SX C23 H35 SING N N 71 8SX C23 H36 SING N N 72 # 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 8SX InChI InChI 1.03 "InChI=1S/C26H36O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1" 8SX InChIKey InChI 1.03 XBLDTXYFLHSWHN-RFMSQVAGSA-N 8SX SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CCC(=O)OC(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O" 8SX SMILES CACTVS 3.385 "COC(=O)[C]12C(=C)[C](C)(C[CH]3[C]4(C)CCC(=O)OC(C)(C)[CH]4CC[C]13C)C(=O)[C](C)(O)C2=O" 8SX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@]12CCC(=O)OC([C@H]1CC[C@]3([C@H]2C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C" 8SX SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C2CCC3(C(C2(CCC(=O)O1)C)CC4(C(=C)C3(C(=O)C(C4=O)(C)O)C(=O)OC)C)C)C" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8SX "Create component" 2017-09-13 PDBJ 8SX "Initial release" 2018-01-24 RCSB #