data_3J6 # _chem_comp.id 3J6 _chem_comp.name "(3beta,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-22 _chem_comp.pdbx_modified_date 2014-10-17 _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 296.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3J6 _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 4U53 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 3J6 O O1 O 0 1 N N N 25.591 4.692 59.981 3.229 -1.395 -0.389 O 3J6 1 3J6 C C1 C 0 1 N N N 25.755 1.905 59.620 3.875 1.313 -1.041 C 3J6 2 3J6 C6 C2 C 0 1 N N N 26.692 4.226 60.166 2.294 -0.624 -0.448 C6 3J6 3 3J6 C1 C3 C 0 1 N N N 26.935 2.774 59.981 2.507 0.812 -0.654 C1 3J6 4 3J6 C5 C4 C 0 1 N N S 27.759 5.210 60.618 0.866 -1.115 -0.318 C5 3J6 5 3J6 O1 O2 O 0 1 N N N 27.113 5.966 61.637 0.848 -2.402 0.301 O1 3J6 6 3J6 C4 C5 C 0 1 N N R 29.060 4.543 61.190 0.117 -0.103 0.559 C4 3J6 7 3J6 C14 C6 C 0 1 N N N 28.759 4.226 62.635 0.805 0.003 1.921 C14 3J6 8 3J6 O5 O3 O 0 1 N N N 27.662 3.366 62.810 2.154 0.438 1.742 O5 3J6 9 3J6 C7 C7 C 0 1 N N R 30.279 5.492 61.029 -1.336 -0.582 0.748 C7 3J6 10 3J6 C13 C8 C 0 1 N N N 30.026 6.891 61.491 -1.441 -1.884 1.545 C13 3J6 11 3J6 C11 C9 C 0 1 N N S 30.641 5.357 59.592 -1.943 -0.681 -0.663 C11 3J6 12 3J6 O2 O4 O 0 1 N N N 31.249 6.642 58.974 -2.879 -1.666 -1.039 O2 3J6 13 3J6 C12 C10 C 0 1 N N N 30.050 6.006 58.448 -1.581 -1.786 -1.634 C12 3J6 14 3J6 C10 C11 C 0 1 N N R 31.380 4.047 59.506 -2.048 0.795 -1.085 C10 3J6 15 3J6 C9 C12 C 0 1 N N R 32.201 3.943 60.795 -2.550 1.498 0.201 C9 3J6 16 3J6 O4 O5 O 0 1 N N N 32.310 2.612 61.324 -1.959 2.794 0.316 O4 3J6 17 3J6 C8 C13 C 0 1 N N N 31.427 4.807 61.811 -2.102 0.599 1.401 C8 3J6 18 3J6 O3 O6 O 0 1 N N N 30.350 3.067 59.412 -0.698 1.246 -1.307 O3 3J6 19 3J6 C3 C14 C 0 1 N N R 29.403 3.066 60.522 0.125 1.261 -0.127 C3 3J6 20 3J6 C2 C15 C 0 1 N N N 28.192 2.311 60.077 1.511 1.675 -0.504 C2 3J6 21 3J6 H1 H1 H 0 1 N N N 24.840 2.515 59.607 4.446 1.541 -0.141 H1 3J6 22 3J6 H2 H2 H 0 1 N N N 25.916 1.464 58.625 4.394 0.547 -1.617 H2 3J6 23 3J6 H3 H3 H 0 1 N N N 25.650 1.102 60.365 3.774 2.215 -1.644 H3 3J6 24 3J6 H4 H4 H 0 1 N N N 28.038 5.857 59.773 0.401 -1.168 -1.302 H4 3J6 25 3J6 H5 H5 H 0 1 N N N 26.171 5.881 61.546 1.335 -3.080 -0.188 H5 3J6 26 3J6 H6 H6 H 0 1 N N N 29.647 3.751 63.078 0.271 0.722 2.543 H6 3J6 27 3J6 H7 H7 H 0 1 N N N 28.548 5.169 63.160 0.799 -0.973 2.408 H7 3J6 28 3J6 H8 H8 H 0 1 N N N 27.528 3.208 63.737 2.651 0.527 2.566 H8 3J6 29 3J6 H9 H9 H 0 1 N N N 29.768 6.884 62.560 -1.010 -1.740 2.535 H9 3J6 30 3J6 H10 H10 H 0 1 N N N 30.931 7.497 61.337 -2.489 -2.166 1.643 H10 3J6 31 3J6 H11 H11 H 0 1 N N N 29.193 7.322 60.916 -0.899 -2.673 1.024 H11 3J6 32 3J6 H12 H12 H 0 1 N N N 29.080 6.513 58.560 -1.477 -1.525 -2.687 H12 3J6 33 3J6 H13 H13 H 0 1 N N N 30.092 5.509 57.468 -0.930 -2.584 -1.276 H13 3J6 34 3J6 H14 H14 H 0 1 N N N 32.043 4.032 58.628 -2.705 0.950 -1.941 H14 3J6 35 3J6 H15 H15 H 0 1 N N N 33.197 4.380 60.631 -3.637 1.583 0.182 H15 3J6 36 3J6 H16 H16 H 0 1 N N N 32.830 2.628 62.119 -2.236 3.284 1.103 H16 3J6 37 3J6 H17 H17 H 0 1 N N N 31.016 4.174 62.611 -2.971 0.229 1.943 H17 3J6 38 3J6 H18 H18 H 0 1 N N N 32.093 5.565 62.249 -1.443 1.147 2.075 H18 3J6 39 3J6 H19 H19 H 0 1 N N N 29.858 2.483 61.336 -0.272 2.003 0.566 H19 3J6 40 3J6 H20 H20 H 0 1 N N N 28.345 1.278 59.802 1.712 2.725 -0.655 H20 3J6 41 # 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 3J6 C12 O2 SING N N 1 3J6 C12 C11 SING N N 2 3J6 O2 C11 SING N N 3 3J6 O3 C10 SING N N 4 3J6 O3 C3 SING N N 5 3J6 C10 C11 SING N N 6 3J6 C10 C9 SING N N 7 3J6 C11 C7 SING N N 8 3J6 C C1 SING N N 9 3J6 O C6 DOUB N N 10 3J6 C1 C2 DOUB N N 11 3J6 C1 C6 SING N N 12 3J6 C2 C3 SING N N 13 3J6 C6 C5 SING N N 14 3J6 C3 C4 SING N N 15 3J6 C5 C4 SING N N 16 3J6 C5 O1 SING N N 17 3J6 C9 O4 SING N N 18 3J6 C9 C8 SING N N 19 3J6 C7 C4 SING N N 20 3J6 C7 C13 SING N N 21 3J6 C7 C8 SING N N 22 3J6 C4 C14 SING N N 23 3J6 C14 O5 SING N N 24 3J6 C H1 SING N N 25 3J6 C H2 SING N N 26 3J6 C H3 SING N N 27 3J6 C5 H4 SING N N 28 3J6 O1 H5 SING N N 29 3J6 C14 H6 SING N N 30 3J6 C14 H7 SING N N 31 3J6 O5 H8 SING N N 32 3J6 C13 H9 SING N N 33 3J6 C13 H10 SING N N 34 3J6 C13 H11 SING N N 35 3J6 C12 H12 SING N N 36 3J6 C12 H13 SING N N 37 3J6 C10 H14 SING N N 38 3J6 C9 H15 SING N N 39 3J6 O4 H16 SING N N 40 3J6 C8 H17 SING N N 41 3J6 C8 H18 SING N N 42 3J6 C3 H19 SING N N 43 3J6 C2 H20 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 3J6 SMILES ACDLabs 12.01 "O=C4C(=CC3OC2C1(OC1)C(CC2O)(C)C3(CO)C4O)C" 3J6 InChI InChI 1.03 "InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1" 3J6 InChIKey InChI 1.03 LINOMUASTDIRTM-QGRHZQQGSA-N 3J6 SMILES_CANONICAL CACTVS 3.385 "CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O" 3J6 SMILES CACTVS 3.385 "CC1=C[CH]2O[CH]3[CH](O)C[C](C)([C]34CO4)[C]2(CO)[CH](O)C1=O" 3J6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO" 3J6 SMILES "OpenEye OEToolkits" 1.9.2 "CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO" # 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 3J6 "SYSTEMATIC NAME" ACDLabs 12.01 "(3beta,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3J6 "Create component" 2014-08-22 EBI 3J6 "Modify descriptor" 2014-09-05 RCSB 3J6 "Initial release" 2014-10-22 RCSB #