data_FP0 # _chem_comp.id FP0 _chem_comp.name "(3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 15-decalonectrin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 308.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FP0 _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 3FP0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 FP0 C2 C2 C 0 1 N N R 16.897 4.557 -31.681 -1.042 -0.975 -1.291 C2 DCN 1 FP0 C6 C6 C 0 1 N N R 15.661 5.694 -29.255 0.989 -0.252 0.593 C6 DCN 2 FP0 C5 C5 C 0 1 N N R 15.544 6.330 -30.686 0.013 -1.422 0.817 C5 DCN 3 FP0 C4 C4 C 0 1 N N N 16.863 6.973 -31.138 -1.362 -0.785 1.152 C4 DCN 4 FP0 C3 C3 C 0 1 N N R 17.689 5.864 -31.849 -2.030 -0.484 -0.204 C3 DCN 5 FP0 C11 C11 C 0 1 N N R 16.872 4.732 -29.180 0.368 0.753 -0.377 C11 DCN 6 FP0 C10 C10 C 0 1 N N N 16.768 3.783 -27.968 1.401 1.770 -0.780 C10 DCN 7 FP0 C9 C9 C 0 1 N N N 15.615 3.583 -27.266 2.675 1.594 -0.643 C9 DCN 8 FP0 C8 C8 C 0 1 N N N 14.344 4.349 -27.539 3.305 0.366 -0.055 C8 DCN 9 FP0 C12 C12 C 0 1 N N S 15.516 5.185 -31.722 -0.226 -2.059 -0.564 C12 DCN 10 FP0 C13 C13 C 0 1 N N N 14.302 4.349 -31.999 0.808 -2.917 -1.262 C13 DCN 11 FP0 O4 O4 O 0 1 N N N 19.694 7.678 -32.100 -4.286 0.654 0.479 O4 DCN 12 FP0 C17 C17 C 0 1 N N N 19.977 6.682 -31.440 -3.454 1.412 0.042 C17 DCN 13 FP0 C18 C18 C 0 1 N N N 21.271 6.399 -30.721 -3.760 2.883 -0.073 C18 DCN 14 FP0 O3 O3 O 0 1 N N N 18.994 5.674 -31.311 -2.256 0.944 -0.342 O3 DCN 15 FP0 O2 O2 O 0 1 N N N 14.833 5.299 -32.968 -0.426 -3.441 -0.756 O2 DCN 16 FP0 O1 O1 O 0 1 N N N 17.096 3.949 -30.384 -0.130 0.108 -1.550 O1 DCN 17 FP0 C14 C14 C 0 1 N N N 14.425 7.389 -30.816 0.496 -2.409 1.882 C14 DCN 18 FP0 C7 C7 C 0 1 N N N 14.376 4.888 -28.960 2.291 -0.781 -0.013 C7 DCN 19 FP0 C15 C15 C 0 1 N N N 15.938 6.812 -28.245 1.279 0.437 1.928 C15 DCN 20 FP0 O12 O12 O 0 1 N N N 14.757 7.449 -27.725 2.184 1.522 1.718 O12 DCN 21 FP0 C16 C16 C 0 1 N N N 15.562 2.586 -26.149 3.590 2.699 -1.107 C16 DCN 22 FP0 H2 H2 H 0 1 N N N 17.140 3.760 -32.399 -1.542 -1.346 -2.185 H2 DCN 23 FP0 H4 H4 H 0 1 N N N 16.665 7.804 -31.830 -1.971 -1.486 1.723 H4 DCN 24 FP0 H4A H4A H 0 1 N N N 17.414 7.381 -30.278 -1.222 0.137 1.715 H4A DCN 25 FP0 H3 H3 H 0 1 N N N 17.833 6.164 -32.897 -2.974 -1.022 -0.284 H3 DCN 26 FP0 H11 H11 H 0 1 N N N 17.741 5.397 -29.066 -0.462 1.261 0.116 H11 DCN 27 FP0 H10 H10 H 0 1 N N N 17.654 3.249 -27.659 1.058 2.700 -1.209 H10 DCN 28 FP0 H8 H8 H 0 1 N N N 13.479 3.680 -27.419 4.159 0.071 -0.664 H8 DCN 29 FP0 H8A H8A H 0 1 N N N 14.259 5.186 -26.830 3.645 0.584 0.958 H8A DCN 30 FP0 H13 H13 H 0 1 N N N 14.146 3.261 -32.038 0.911 -2.811 -2.342 H13 DCN 31 FP0 H13A H13A H 0 0 N N N 13.336 4.143 -31.516 1.722 -3.155 -0.720 H13A DCN 32 FP0 H18 H18 H 0 1 N N N 22.090 6.330 -31.452 -3.471 3.387 0.849 H18 DCN 33 FP0 H18A H18A H 0 0 N N N 21.481 7.212 -30.011 -3.203 3.306 -0.909 H18A DCN 34 FP0 H18B H18B H 0 0 N N N 21.186 5.448 -30.175 -4.828 3.020 -0.242 H18B DCN 35 FP0 H14 H14 H 0 1 N N N 14.040 7.640 -29.817 0.613 -1.890 2.833 H14 DCN 36 FP0 H14A H14A H 0 0 N N N 14.831 8.294 -31.291 -0.235 -3.210 1.992 H14A DCN 37 FP0 H14B H14B H 0 0 N N N 13.608 6.985 -31.433 1.454 -2.832 1.578 H14B DCN 38 FP0 H7 H7 H 0 1 N N N 13.509 5.549 -29.102 2.680 -1.592 0.602 H7 DCN 39 FP0 H7A H7A H 0 1 N N N 14.351 4.029 -29.647 2.105 -1.143 -1.024 H7A DCN 40 FP0 H15 H15 H 0 1 N N N 16.486 6.373 -27.398 0.349 0.816 2.351 H15 DCN 41 FP0 H15A H15A H 0 0 N N N 16.507 7.587 -28.779 1.725 -0.280 2.617 H15A DCN 42 FP0 HO12 HO12 H 0 0 N N N 14.858 7.589 -26.791 2.413 2.005 2.524 HO12 DCN 43 FP0 H16 H16 H 0 1 N N N 15.549 1.568 -26.566 2.995 3.519 -1.508 H16 DCN 44 FP0 H16A H16A H 0 0 N N N 16.447 2.708 -25.507 4.182 3.057 -0.265 H16A DCN 45 FP0 H16B H16B H 0 0 N N N 14.651 2.750 -25.554 4.254 2.319 -1.883 H16B DCN 46 # # 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 FP0 C2 C3 SING N N 1 FP0 C2 C12 SING N N 2 FP0 C2 O1 SING N N 3 FP0 C6 C5 SING N N 4 FP0 C6 C11 SING N N 5 FP0 C6 C7 SING N N 6 FP0 C6 C15 SING N N 7 FP0 C5 C4 SING N N 8 FP0 C5 C12 SING N N 9 FP0 C5 C14 SING N N 10 FP0 C4 C3 SING N N 11 FP0 C3 O3 SING N N 12 FP0 C11 C10 SING N N 13 FP0 C11 O1 SING N N 14 FP0 C10 C9 DOUB N N 15 FP0 C9 C8 SING N N 16 FP0 C9 C16 SING N N 17 FP0 C8 C7 SING N N 18 FP0 C12 C13 SING N N 19 FP0 C12 O2 SING N N 20 FP0 C13 O2 SING N N 21 FP0 O4 C17 DOUB N N 22 FP0 C17 C18 SING N N 23 FP0 C17 O3 SING N N 24 FP0 C15 O12 SING N N 25 FP0 C2 H2 SING N N 26 FP0 C4 H4 SING N N 27 FP0 C4 H4A SING N N 28 FP0 C3 H3 SING N N 29 FP0 C11 H11 SING N N 30 FP0 C10 H10 SING N N 31 FP0 C8 H8 SING N N 32 FP0 C8 H8A SING N N 33 FP0 C13 H13 SING N N 34 FP0 C13 H13A SING N N 35 FP0 C18 H18 SING N N 36 FP0 C18 H18A SING N N 37 FP0 C18 H18B SING N N 38 FP0 C14 H14 SING N N 39 FP0 C14 H14A SING N N 40 FP0 C14 H14B SING N N 41 FP0 C7 H7 SING N N 42 FP0 C7 H7A SING N N 43 FP0 C15 H15 SING N N 44 FP0 C15 H15A SING N N 45 FP0 O12 HO12 SING N N 46 FP0 C16 H16 SING N N 47 FP0 C16 H16A SING N N 48 FP0 C16 H16B SING N N 49 # # 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 FP0 SMILES ACDLabs 10.04 "O=C(OC3CC2(C4(C(OC3C21OC1)C=C(C)CC4)CO)C)C" FP0 SMILES_CANONICAL CACTVS 3.341 "CC(=O)O[C@@H]1C[C@]2(C)[C@@]3(CO)CCC(=C[C@H]3O[C@H]1[C@@]24CO4)C" FP0 SMILES CACTVS 3.341 "CC(=O)O[CH]1C[C]2(C)[C]3(CO)CCC(=C[CH]3O[CH]1[C]24CO4)C" FP0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=C[C@@H]2[C@](CC1)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO" FP0 SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CC2C(CC1)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO" FP0 InChI InChI 1.03 "InChI=1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3/t12-,13-,14-,15-,16-,17+/m1/s1" FP0 InChIKey InChI 1.03 DFPPNUOWRKIOKO-KWRZAIAESA-N # _pdbx_chem_comp_identifier.comp_id FP0 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "(3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FP0 "Create component" 2009-01-05 RCSB FP0 "Modify descriptor" 2011-06-04 RCSB FP0 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FP0 _pdbx_chem_comp_synonyms.name 15-decalonectrin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##