data_8T0 # _chem_comp.id 8T0 _chem_comp.name "preaustinoid A2" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H34 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 458.544 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8T0 _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 5YBQ _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 8T0 C10 C1 C 0 1 N N N -55.413 35.921 1.772 0.151 1.323 -1.503 C10 8T0 1 8T0 C13 C2 C 0 1 N N N -56.261 34.944 4.871 3.473 0.275 -1.867 C13 8T0 2 8T0 C15 C3 C 0 1 N N S -52.628 36.397 4.014 2.304 1.582 1.341 C15 8T0 3 8T0 C17 C4 C 0 1 N N N -54.801 33.672 2.662 2.146 2.727 -2.187 C17 8T0 4 8T0 C20 C5 C 0 1 N N N -54.343 38.300 -1.645 -3.631 1.824 0.117 C20 8T0 5 8T0 C21 C6 C 0 1 N N N -55.006 39.342 -2.242 -4.813 0.973 -0.030 C21 8T0 6 8T0 C22 C7 C 0 1 N N N -55.827 40.759 -0.413 -3.800 -1.235 0.434 C22 8T0 7 8T0 C24 C8 C 0 1 N N N -54.670 41.789 -0.534 -4.208 -1.373 1.919 C24 8T0 8 8T0 C26 C9 C 0 1 N N N -55.168 37.602 8.236 4.967 -2.855 0.165 C26 8T0 9 8T0 C01 C10 C 0 1 N N S -55.517 39.784 0.768 -2.330 -0.945 0.416 C01 8T0 10 8T0 C02 C11 C 0 1 N N S -55.595 38.240 0.565 -1.842 0.150 -0.504 C02 8T0 11 8T0 C03 C12 C 0 1 N N N -56.361 40.140 2.014 -1.509 -2.226 0.265 C03 8T0 12 8T0 C04 C13 C 0 1 N N N -55.880 39.465 3.303 -0.037 -1.930 0.573 C04 8T0 13 8T0 C05 C14 C 0 1 N N S -55.980 37.923 3.267 0.504 -0.944 -0.462 C05 8T0 14 8T0 C06 C15 C 0 1 N N S -55.320 37.459 1.913 -0.327 0.324 -0.448 C06 8T0 15 8T0 C07 C16 C 0 1 N N R -55.205 37.196 4.458 1.957 -0.572 -0.087 C07 8T0 16 8T0 C08 C17 C 0 1 N N N -55.367 35.691 4.205 2.424 0.465 -1.102 C08 8T0 17 8T0 C09 C18 C 0 1 N N R -54.704 35.187 2.925 1.593 1.737 -1.161 C09 8T0 18 8T0 C11 C19 C 0 1 N N N -56.915 37.756 -0.107 -2.296 -0.124 -1.931 C11 8T0 19 8T0 C12 C20 C 0 1 N N N -57.512 37.611 3.302 0.533 -1.609 -1.842 C12 8T0 20 8T0 C14 C21 C 0 1 N N N -53.203 35.530 2.877 1.590 2.327 0.236 C14 8T0 21 8T0 O01 O1 O 0 1 N N N -52.504 35.116 1.969 1.023 3.372 0.463 O01 8T0 22 8T0 C16 C22 C 0 1 N N N -53.659 37.474 4.467 1.956 0.110 1.264 C16 8T0 23 8T0 O02 O2 O 0 1 N N N -53.247 38.560 4.833 1.702 -0.505 2.276 O02 8T0 24 8T0 C18 C23 C 0 1 N N N -51.321 37.058 3.554 1.859 2.136 2.698 C18 8T0 25 8T0 O03 O3 O 0 1 N N N -52.240 35.547 5.107 3.717 1.752 1.203 O03 8T0 26 8T0 C19 C24 C 0 1 N N N -54.469 37.859 -0.387 -2.415 1.483 -0.112 C19 8T0 27 8T0 O04 O4 O 0 1 N N N -55.885 40.213 -1.687 -4.708 -0.331 -0.156 O04 8T0 28 8T0 O05 O5 O 0 1 N N N -54.775 39.523 -3.431 -5.920 1.503 -0.028 O05 8T0 29 8T0 C23 C25 C 0 1 N N N -57.117 41.595 -0.302 -4.070 -2.610 -0.204 C23 8T0 30 8T0 C25 C26 C 0 1 N N N -55.613 37.570 5.929 2.857 -1.779 -0.102 C25 8T0 31 8T0 O06 O6 O 0 1 N N N -56.643 38.184 6.158 2.408 -2.865 -0.385 O06 8T0 32 8T0 O07 O7 O 0 1 N N N -54.779 37.204 6.938 4.159 -1.650 0.199 O07 8T0 33 8T0 H1 H1 H 0 1 N N N -56.474 35.629 1.766 0.130 0.896 -2.501 H1 8T0 34 8T0 H2 H2 H 0 1 N N N -54.945 35.623 0.822 -0.481 2.213 -1.480 H2 8T0 35 8T0 H3 H3 H 0 1 N N N -56.898 35.399 5.615 4.039 -0.641 -1.789 H3 8T0 36 8T0 H4 H4 H 0 1 N N N -56.344 33.887 4.663 3.770 1.036 -2.573 H4 8T0 37 8T0 H5 H5 H 0 1 N N N -54.300 33.125 3.475 1.523 3.621 -2.201 H5 8T0 38 8T0 H6 H6 H 0 1 N N N -55.859 33.375 2.618 3.166 2.999 -1.916 H6 8T0 39 8T0 H7 H7 H 0 1 N N N -54.313 33.434 1.705 2.143 2.266 -3.174 H7 8T0 40 8T0 H8 H8 H 0 1 N N N -53.634 37.771 -2.265 -3.805 2.845 0.420 H8 8T0 41 8T0 H9 H9 H 0 1 N N N -54.527 42.295 0.432 -3.609 -2.152 2.390 H9 8T0 42 8T0 H10 H10 H 0 1 N N N -53.743 41.268 -0.816 -4.040 -0.426 2.431 H10 8T0 43 8T0 H11 H11 H 0 1 N N N -54.921 42.533 -1.304 -5.264 -1.638 1.982 H11 8T0 44 8T0 H12 H12 H 0 1 N N N -54.423 37.253 8.966 5.996 -2.611 0.427 H12 8T0 45 8T0 H13 H13 H 0 1 N N N -55.236 38.699 8.278 4.572 -3.578 0.878 H13 8T0 46 8T0 H14 H14 H 0 1 N N N -56.148 37.164 8.475 4.939 -3.283 -0.838 H14 8T0 47 8T0 H15 H15 H 0 1 N N N -54.474 39.990 1.050 -2.096 -0.571 1.444 H15 8T0 48 8T0 H16 H16 H 0 1 N N N -56.323 41.230 2.159 -1.842 -2.969 0.998 H16 8T0 49 8T0 H17 H17 H 0 1 N N N -57.400 39.831 1.828 -1.589 -2.637 -0.733 H17 8T0 50 8T0 H18 H18 H 0 1 N N N -54.828 39.742 3.469 0.030 -1.503 1.574 H18 8T0 51 8T0 H19 H19 H 0 1 N N N -56.493 39.834 4.139 0.517 -2.867 0.534 H19 8T0 52 8T0 H20 H20 H 0 1 N N N -54.248 37.633 2.086 -0.126 0.811 0.539 H20 8T0 53 8T0 H21 H21 H 0 1 N N N -57.769 38.006 0.540 -3.381 -0.038 -1.990 H21 8T0 54 8T0 H22 H22 H 0 1 N N N -57.035 38.254 -1.081 -1.838 0.601 -2.604 H22 8T0 55 8T0 H23 H23 H 0 1 N N N -56.873 36.667 -0.255 -1.995 -1.130 -2.222 H23 8T0 56 8T0 H24 H24 H 0 1 N N N -57.934 37.949 4.260 -0.469 -1.947 -2.103 H24 8T0 57 8T0 H25 H25 H 0 1 N N N -58.012 38.137 2.475 0.879 -0.890 -2.584 H25 8T0 58 8T0 H26 H26 H 0 1 N N N -57.668 36.527 3.195 1.211 -2.463 -1.819 H26 8T0 59 8T0 H27 H27 H 0 1 N N N -50.915 37.675 4.369 2.370 1.597 3.496 H27 8T0 60 8T0 H28 H28 H 0 1 N N N -50.591 36.280 3.285 2.107 3.195 2.758 H28 8T0 61 8T0 H29 H29 H 0 1 N N N -51.520 37.692 2.678 0.781 2.009 2.806 H29 8T0 62 8T0 H30 H30 H 0 1 N N N -51.885 36.077 5.811 4.008 2.674 1.243 H30 8T0 63 8T0 H31 H31 H 0 1 N N N -53.714 37.181 -0.019 -1.689 2.261 0.002 H31 8T0 64 8T0 H32 H32 H 0 1 N N N -57.161 42.073 0.688 -3.543 -3.381 0.358 H32 8T0 65 8T0 H33 H33 H 0 1 N N N -57.121 42.369 -1.084 -5.140 -2.815 -0.188 H33 8T0 66 8T0 H34 H34 H 0 1 N N N -57.991 40.939 -0.431 -3.716 -2.608 -1.235 H34 8T0 67 # 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 8T0 O05 C21 DOUB N N 1 8T0 C21 O04 SING N N 2 8T0 C21 C20 SING N N 3 8T0 O04 C22 SING N N 4 8T0 C20 C19 DOUB N N 5 8T0 C24 C22 SING N N 6 8T0 C22 C23 SING N N 7 8T0 C22 C01 SING N N 8 8T0 C19 C02 SING N N 9 8T0 C11 C02 SING N N 10 8T0 C02 C01 SING N N 11 8T0 C02 C06 SING N N 12 8T0 C01 C03 SING N N 13 8T0 C10 C06 SING N N 14 8T0 C10 C09 SING N N 15 8T0 C06 C05 SING N N 16 8T0 O01 C14 DOUB N N 17 8T0 C03 C04 SING N N 18 8T0 C17 C09 SING N N 19 8T0 C14 C09 SING N N 20 8T0 C14 C15 SING N N 21 8T0 C09 C08 SING N N 22 8T0 C05 C12 SING N N 23 8T0 C05 C04 SING N N 24 8T0 C05 C07 SING N N 25 8T0 C18 C15 SING N N 26 8T0 C15 C16 SING N N 27 8T0 C15 O03 SING N N 28 8T0 C08 C07 SING N N 29 8T0 C08 C13 DOUB N N 30 8T0 C07 C16 SING N N 31 8T0 C07 C25 SING N N 32 8T0 C16 O02 DOUB N N 33 8T0 C25 O06 DOUB N N 34 8T0 C25 O07 SING N N 35 8T0 O07 C26 SING N N 36 8T0 C10 H1 SING N N 37 8T0 C10 H2 SING N N 38 8T0 C13 H3 SING N N 39 8T0 C13 H4 SING N N 40 8T0 C17 H5 SING N N 41 8T0 C17 H6 SING N N 42 8T0 C17 H7 SING N N 43 8T0 C20 H8 SING N N 44 8T0 C24 H9 SING N N 45 8T0 C24 H10 SING N N 46 8T0 C24 H11 SING N N 47 8T0 C26 H12 SING N N 48 8T0 C26 H13 SING N N 49 8T0 C26 H14 SING N N 50 8T0 C01 H15 SING N N 51 8T0 C03 H16 SING N N 52 8T0 C03 H17 SING N N 53 8T0 C04 H18 SING N N 54 8T0 C04 H19 SING N N 55 8T0 C06 H20 SING N N 56 8T0 C11 H21 SING N N 57 8T0 C11 H22 SING N N 58 8T0 C11 H23 SING N N 59 8T0 C12 H24 SING N N 60 8T0 C12 H25 SING N N 61 8T0 C12 H26 SING N N 62 8T0 C18 H27 SING N N 63 8T0 C18 H28 SING N N 64 8T0 C18 H29 SING N N 65 8T0 O03 H30 SING N N 66 8T0 C19 H31 SING N N 67 8T0 C23 H32 SING N N 68 8T0 C23 H33 SING N N 69 8T0 C23 H34 SING N N 70 # 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 8T0 InChI InChI 1.03 "InChI=1S/C26H34O7/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/h10-11,15-16,31H,1,9,12-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1" 8T0 InChIKey InChI 1.03 SGTJQTPUMKGFFZ-RFMSQVAGSA-N 8T0 SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@@]12C(=C)[C@@](C)(C[C@@H]3[C@]1(C)CC[C@@H]4C(C)(C)OC(=O)C=C[C@@]34C)C(=O)[C@](C)(O)C2=O" 8T0 SMILES CACTVS 3.385 "COC(=O)[C]12C(=C)[C](C)(C[CH]3[C]1(C)CC[CH]4C(C)(C)OC(=O)C=C[C]34C)C(=O)[C](C)(O)C2=O" 8T0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]12CC[C@H]3[C@]([C@@H]1C[C@@]4(C(=C)[C@]2(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)(C=CC(=O)OC3(C)C)C" 8T0 SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C2CCC3(C(C2(C=CC(=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 8T0 "Create component" 2017-09-13 PDBJ 8T0 "Initial release" 2018-01-24 RCSB #