data_P4S # _chem_comp.id P4S _chem_comp.name "(3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-30 _chem_comp.pdbx_modified_date 2019-12-20 _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 400.508 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P4S _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 6PYC _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 P4S C1 C1 C 0 1 N N R 22.980 109.384 62.480 3.002 0.361 -0.846 C1 P4S 1 P4S C2 C2 C 0 1 N N N 24.379 109.569 61.876 3.992 1.441 -0.408 C2 P4S 2 P4S C3 C3 C 0 1 N N N 24.418 110.212 60.493 4.205 1.356 1.105 C3 P4S 3 P4S C4 C4 C 0 1 N N S 23.616 111.507 60.404 4.763 -0.023 1.463 C4 P4S 4 P4S C5 C5 C 0 1 N N N 22.949 111.832 61.729 3.772 -1.104 1.026 C5 P4S 5 P4S C6 C6 C 0 1 N N S 22.143 110.666 62.279 3.558 -1.020 -0.487 C6 P4S 6 P4S C7 C7 C 0 1 N N N 20.917 110.451 61.388 2.569 -2.102 -0.921 C7 P4S 7 P4S O1 O1 O 0 1 N N N 18.282 101.736 61.762 -5.102 -1.267 0.479 O1 P4S 8 P4S O2 O2 O 0 1 N N N 18.741 99.499 61.785 -6.915 -1.188 -0.799 O2 P4S 9 P4S O3 O3 O 0 1 N N N 21.666 111.140 63.539 4.804 -1.220 -1.156 O3 P4S 10 P4S O4 O4 O 0 1 N N N 24.463 112.612 60.063 6.010 -0.221 0.793 O4 P4S 11 P4S C20 C8 C 0 1 N N N 19.093 100.657 61.470 -5.902 -0.640 -0.399 C20 P4S 12 P4S C19 C9 C 0 1 N N N 18.654 102.974 61.429 -3.983 -0.684 0.933 C19 P4S 13 P4S C21 C10 C 0 1 N N N 20.316 100.846 60.826 -5.572 0.648 -0.857 C21 P4S 14 P4S C22 C11 C 0 1 N N N 20.710 102.133 60.480 -4.434 1.243 -0.397 C22 P4S 15 P4S C18 C12 C 0 1 N N N 19.876 103.216 60.781 -3.627 0.550 0.521 C18 P4S 16 P4S C17 C13 C 0 1 N N R 20.350 104.590 60.397 -2.365 1.186 1.046 C17 P4S 17 P4S C13 C14 C 0 1 N N R 20.872 105.452 61.572 -1.250 1.168 -0.033 C13 P4S 18 P4S C23 C15 C 0 1 N N N 20.574 104.936 62.989 -1.809 1.479 -1.423 C23 P4S 19 P4S C12 C16 C 0 1 N N N 22.373 105.669 61.425 -0.172 2.176 0.374 C12 P4S 20 P4S C11 C17 C 0 1 N N N 22.911 106.805 62.284 1.098 1.947 -0.448 C11 P4S 21 P4S C10 C18 C 0 1 N N S 22.289 108.142 61.862 1.668 0.566 -0.129 C10 P4S 22 P4S C C19 C 0 1 N N N 23.242 109.158 63.974 2.788 0.447 -2.359 C P4S 23 P4S C16 C20 C 0 1 N N N 19.311 105.395 59.602 -1.739 0.349 2.191 C16 P4S 24 P4S C15 C21 C 0 1 N N R 19.220 106.765 60.266 -0.998 -0.791 1.461 C15 P4S 25 P4S O O5 O 0 1 N N N 18.795 106.752 61.628 -1.575 -1.342 0.278 O P4S 26 P4S C14 C22 C 0 1 N N S 20.208 106.804 61.409 -0.673 -0.259 0.058 C14 P4S 27 P4S C9 C23 C 0 1 N N R 20.783 108.030 62.154 0.678 -0.505 -0.598 C9 P4S 28 P4S C8 C24 C 0 1 N N N 20.019 109.341 61.915 1.224 -1.887 -0.221 C8 P4S 29 P4S H1 H1 H 0 1 N N N 24.850 108.578 61.802 4.944 1.289 -0.918 H1 P4S 30 P4S H2 H2 H 0 1 N N N 24.963 110.202 62.561 3.596 2.423 -0.664 H2 P4S 31 P4S H3 H3 H 0 1 N N N 24.008 109.497 59.764 4.911 2.126 1.416 H3 P4S 32 P4S H4 H4 H 0 1 N N N 25.466 110.433 60.240 3.253 1.506 1.614 H4 P4S 33 P4S H5 H5 H 0 1 N N N 22.836 111.384 59.638 4.916 -0.084 2.540 H5 P4S 34 P4S H6 H6 H 0 1 N N N 23.727 112.098 62.459 4.169 -2.086 1.283 H6 P4S 35 P4S H7 H7 H 0 1 N N N 22.275 112.689 61.583 2.821 -0.952 1.537 H7 P4S 36 P4S H8 H8 H 0 1 N N N 21.255 110.184 60.376 2.427 -2.052 -2.001 H8 P4S 37 P4S H9 H9 H 0 1 N N N 20.339 111.386 61.347 2.963 -3.083 -0.654 H9 P4S 38 P4S H10 H10 H 0 1 N N N 22.402 111.286 64.122 5.216 -2.075 -0.973 H10 P4S 39 P4S H11 H11 H 0 1 N N N 23.944 113.406 60.013 6.687 0.429 1.022 H11 P4S 40 P4S H12 H12 H 0 1 N N N 18.004 103.804 61.662 -3.358 -1.211 1.640 H12 P4S 41 P4S H13 H13 H 0 1 N N N 20.950 100.001 60.599 -6.210 1.159 -1.563 H13 P4S 42 P4S H14 H14 H 0 1 N N N 21.654 102.297 59.982 -4.158 2.232 -0.733 H14 P4S 43 P4S H15 H15 H 0 1 N N N 21.207 104.447 59.722 -2.558 2.203 1.386 H15 P4S 44 P4S H16 H16 H 0 1 N N N 20.994 105.633 63.729 -2.245 2.478 -1.424 H16 P4S 45 P4S H17 H17 H 0 1 N N N 19.486 104.863 63.131 -1.005 1.433 -2.157 H17 P4S 46 P4S H18 H18 H 0 1 N N N 21.028 103.943 63.121 -2.576 0.748 -1.678 H18 P4S 47 P4S H19 H19 H 0 1 N N N 22.889 104.741 61.713 -0.538 3.187 0.199 H19 P4S 48 P4S H20 H20 H 0 1 N N N 22.590 105.897 60.371 0.056 2.053 1.433 H20 P4S 49 P4S H21 H21 H 0 1 N N N 22.665 106.609 63.338 0.859 2.006 -1.510 H21 P4S 50 P4S H22 H22 H 0 1 N N N 24.003 106.861 62.166 1.834 2.711 -0.198 H22 P4S 51 P4S H23 H23 H 0 1 N N N 22.402 108.222 60.771 1.818 0.476 0.946 H23 P4S 52 P4S H24 H24 H 0 1 N N N 23.732 110.046 64.399 3.739 0.296 -2.869 H24 P4S 53 P4S H25 H25 H 0 1 N N N 22.287 108.983 64.491 2.082 -0.322 -2.670 H25 P4S 54 P4S H26 H26 H 0 1 N N N 23.895 108.282 64.103 2.390 1.430 -2.614 H26 P4S 55 P4S H27 H27 H 0 1 N N N 18.334 104.891 59.636 -1.038 0.954 2.766 H27 P4S 56 P4S H28 H28 H 0 1 N N N 19.633 105.501 58.556 -2.518 -0.055 2.838 H28 P4S 57 P4S H29 H29 H 0 1 N N N 19.089 107.657 59.635 -0.274 -1.369 2.035 H29 P4S 58 P4S H30 H30 H 0 1 N N N 20.691 107.809 63.228 0.569 -0.448 -1.681 H30 P4S 59 P4S H31 H31 H 0 1 N N N 19.574 109.669 62.866 0.520 -2.655 -0.541 H31 P4S 60 P4S H32 H32 H 0 1 N N N 19.220 109.155 61.182 1.362 -1.945 0.858 H32 P4S 61 # # 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 P4S C16 C15 SING N N 1 P4S C16 C17 SING N N 2 P4S O4 C4 SING N N 3 P4S C15 C14 SING N N 4 P4S C15 O SING N N 5 P4S C17 C18 SING N N 6 P4S C17 C13 SING N N 7 P4S C4 C3 SING N N 8 P4S C4 C5 SING N N 9 P4S C22 C18 SING N N 10 P4S C22 C21 DOUB N N 11 P4S C3 C2 SING N N 12 P4S C18 C19 DOUB N N 13 P4S C21 C20 SING N N 14 P4S C7 C8 SING N N 15 P4S C7 C6 SING N N 16 P4S C14 C13 SING N N 17 P4S C14 O SING N N 18 P4S C14 C9 SING N N 19 P4S C12 C13 SING N N 20 P4S C12 C11 SING N N 21 P4S C19 O1 SING N N 22 P4S C20 O1 SING N N 23 P4S C20 O2 DOUB N N 24 P4S C13 C23 SING N N 25 P4S C5 C6 SING N N 26 P4S C10 C9 SING N N 27 P4S C10 C11 SING N N 28 P4S C10 C1 SING N N 29 P4S C2 C1 SING N N 30 P4S C8 C9 SING N N 31 P4S C6 C1 SING N N 32 P4S C6 O3 SING N N 33 P4S C1 C SING N N 34 P4S C2 H1 SING N N 35 P4S C2 H2 SING N N 36 P4S C3 H3 SING N N 37 P4S C3 H4 SING N N 38 P4S C4 H5 SING N N 39 P4S C5 H6 SING N N 40 P4S C5 H7 SING N N 41 P4S C7 H8 SING N N 42 P4S C7 H9 SING N N 43 P4S O3 H10 SING N N 44 P4S O4 H11 SING N N 45 P4S C19 H12 SING N N 46 P4S C21 H13 SING N N 47 P4S C22 H14 SING N N 48 P4S C17 H15 SING N N 49 P4S C23 H16 SING N N 50 P4S C23 H17 SING N N 51 P4S C23 H18 SING N N 52 P4S C12 H19 SING N N 53 P4S C12 H20 SING N N 54 P4S C11 H21 SING N N 55 P4S C11 H22 SING N N 56 P4S C10 H23 SING N N 57 P4S C H24 SING N N 58 P4S C H25 SING N N 59 P4S C H26 SING N N 60 P4S C16 H27 SING N N 61 P4S C16 H28 SING N N 62 P4S C15 H29 SING N N 63 P4S C9 H30 SING N N 64 P4S C8 H31 SING N N 65 P4S C8 H32 SING N N 66 # # 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 P4S SMILES ACDLabs 12.01 "C12(C)CCC(CC1(O)CCC6C2CCC4(C(C3=COC(=O)C=C3)CC5C46O5)C)O" P4S InChI InChI 1.03 "InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1" P4S InChIKey InChI 1.03 JMNQTHQLNRILMH-OBBGIPBRSA-N P4S SMILES_CANONICAL CACTVS 3.385 "C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](C[C@H]5O[C@@]345)C6=COC(=O)C=C6" P4S SMILES CACTVS 3.385 "C[C]12CC[CH](O)C[C]1(O)CC[CH]3[CH]2CC[C]4(C)[CH](C[CH]5O[C]345)C6=COC(=O)C=C6" P4S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O" P4S SMILES "OpenEye OEToolkits" 2.0.7 "CC12CCC(CC1(CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O)O" # _pdbx_chem_comp_identifier.comp_id P4S _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P4S "Create component" 2019-07-30 RCSB P4S "Initial release" 2019-12-25 RCSB ##