data_1YK # _chem_comp.id 1YK _chem_comp.name "territrem B" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H34 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4a,6,6a,12,12a,12b-hexahydro-4H, 11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-05 _chem_comp.pdbx_modified_date 2020-06-17 _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 526.575 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1YK _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 4M0F _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 1YK C26 C26 C 0 1 N N N -13.800 -46.081 29.228 1.929 0.900 2.211 C26 1YK 1 1YK C14 C14 C 0 1 N N R -13.507 -44.655 29.666 2.117 1.067 0.705 C14 1YK 2 1YK C15 C15 C 0 1 N N N -13.285 -44.591 31.197 3.006 2.273 0.420 C15 1YK 3 1YK C16 C16 C 0 1 N N N -11.872 -45.084 31.501 4.467 1.959 0.754 C16 1YK 4 1YK C17 C17 C 0 1 N N R -10.818 -44.230 30.847 4.926 0.795 -0.123 C17 1YK 5 1YK C18 C18 C 0 1 N N S -10.940 -44.338 29.331 4.118 -0.457 0.233 C18 1YK 6 1YK C13 C13 C 0 1 N N S -12.371 -43.932 28.909 2.635 -0.195 0.018 C13 1YK 7 1YK C12 C12 C 0 1 N N N -12.591 -44.131 27.413 1.780 -1.382 0.480 C12 1YK 8 1YK C11 C11 C 0 1 N N N -14.020 -43.731 27.107 0.322 -1.013 0.320 C11 1YK 9 1YK C10 C10 C 0 1 N N N -14.938 -43.701 28.063 -0.068 0.303 0.160 C10 1YK 10 1YK C9 C9 C 0 1 N N N -16.368 -43.302 27.773 -1.445 0.577 0.028 C9 1YK 11 1YK C8 C8 C 0 1 N N N -16.702 -43.019 26.484 -2.339 -0.448 0.061 C8 1YK 12 1YK O6 O6 O 0 1 N N N -15.745 -43.090 25.457 -1.952 -1.724 0.209 O6 1YK 13 1YK C7 C7 C 0 1 N N N -14.424 -43.418 25.723 -0.651 -2.016 0.338 C7 1YK 14 1YK O7 O7 O 0 1 N N N -13.634 -43.440 24.804 -0.310 -3.180 0.474 O7 1YK 15 1YK C1 C1 C 0 1 Y N N -18.060 -42.604 26.009 -3.778 -0.147 -0.067 C1 1YK 16 1YK C6 C6 C 0 1 Y N N -19.300 -42.439 26.776 -4.715 -1.183 -0.035 C6 1YK 17 1YK C5 C5 C 0 1 Y N N -20.439 -42.040 26.102 -6.062 -0.899 -0.155 C5 1YK 18 1YK C4 C4 C 0 1 Y N N -20.502 -41.781 24.837 -6.486 0.419 -0.307 C4 1YK 19 1YK C3 C3 C 0 1 Y N N -19.458 -41.915 24.066 -5.555 1.453 -0.338 C3 1YK 20 1YK C2 C2 C 0 1 Y N N -18.242 -42.309 24.591 -4.206 1.174 -0.214 C2 1YK 21 1YK O3 O3 O 0 1 N N N -19.459 -41.659 22.677 -5.972 2.739 -0.482 O3 1YK 22 1YK C27 C27 C 0 1 N N N -19.309 -42.820 21.874 -4.964 3.751 -0.496 C27 1YK 23 1YK O4 O4 O 0 1 N N N -21.783 -41.404 24.373 -7.812 0.696 -0.424 O4 1YK 24 1YK C28 C28 C 0 1 N N N -21.916 -40.301 23.495 -8.532 0.945 0.784 C28 1YK 25 1YK O5 O5 O 0 1 N N N -21.623 -41.877 26.824 -6.975 -1.906 -0.125 O5 1YK 26 1YK C29 C29 C 0 1 N N N -21.783 -42.847 27.834 -6.470 -3.234 0.033 C29 1YK 27 1YK O8 O8 O 0 1 N N N -14.684 -43.979 29.407 0.815 1.327 0.131 O8 1YK 28 1YK O9 O9 O 0 1 N N N -12.521 -42.555 29.196 2.400 -0.042 -1.403 O9 1YK 29 1YK C19 C19 C 0 1 N N N -9.884 -43.417 28.761 4.571 -1.550 -0.727 C19 1YK 30 1YK O1 O1 O 0 1 N N N -10.091 -42.673 27.825 3.786 -2.241 -1.333 O1 1YK 31 1YK C20 C20 C 0 1 N N N -8.526 -43.404 29.346 6.019 -1.730 -0.877 C20 1YK 32 1YK C21 C21 C 0 1 N N N -8.297 -43.941 30.568 6.857 -0.763 -0.537 C21 1YK 33 1YK C22 C22 C 0 1 N N N -9.410 -44.590 31.428 6.429 0.591 -0.052 C22 1YK 34 1YK C24 C24 C 0 1 N N N -9.294 -44.027 32.829 7.084 1.623 -0.999 C24 1YK 35 1YK C23 C23 C 0 1 N N N -9.129 -46.081 31.605 6.992 0.842 1.344 C23 1YK 36 1YK C25 C25 C 0 1 N N N -10.591 -45.694 28.743 4.410 -0.943 1.654 C25 1YK 37 1YK O2 O2 O 0 1 N N N -11.081 -42.895 31.214 4.623 1.147 -1.494 O2 1YK 38 1YK H1 H1 H 0 1 N N N -14.622 -46.490 29.834 1.353 1.740 2.600 H1 1YK 39 1YK H2 H2 H 0 1 N N N -14.089 -46.086 28.167 1.395 -0.029 2.410 H2 1YK 40 1YK H3 H3 H 0 1 N N N -12.900 -46.699 29.366 2.903 0.871 2.698 H3 1YK 41 1YK H4 H4 H 0 1 N N N -13.400 -43.554 31.546 2.924 2.557 -0.628 H4 1YK 42 1YK H5 H5 H 0 1 N N N -14.020 -45.232 31.706 2.679 3.115 1.038 H5 1YK 43 1YK H6 H6 H 0 1 N N N -11.770 -46.116 31.133 5.069 2.846 0.536 H6 1YK 44 1YK H7 H7 H 0 1 N N N -11.717 -45.066 32.590 4.553 1.723 1.810 H7 1YK 45 1YK H8 H8 H 0 1 N N N -12.431 -45.186 27.147 1.986 -2.244 -0.159 H8 1YK 46 1YK H9 H9 H 0 1 N N N -11.894 -43.499 26.843 1.966 -1.648 1.511 H9 1YK 47 1YK H10 H10 H 0 1 N N N -17.101 -43.243 28.564 -1.787 1.593 -0.101 H10 1YK 48 1YK H11 H11 H 0 1 N N N -19.322 -42.625 27.840 -4.386 -2.205 0.082 H11 1YK 49 1YK H12 H12 H 0 1 N N N -17.395 -42.402 23.928 -3.484 1.977 -0.239 H12 1YK 50 1YK H13 H13 H 0 1 N N N -19.320 -42.536 20.811 -5.431 4.728 -0.616 H13 1YK 51 1YK H14 H14 H 0 1 N N N -18.353 -43.310 22.112 -4.411 3.726 0.443 H14 1YK 52 1YK H15 H15 H 0 1 N N N -20.137 -43.515 22.076 -4.280 3.571 -1.325 H15 1YK 53 1YK H16 H16 H 0 1 N N N -22.977 -40.158 23.243 -8.098 1.804 1.295 H16 1YK 54 1YK H17 H17 H 0 1 N N N -21.530 -39.394 23.984 -9.576 1.152 0.549 H17 1YK 55 1YK H18 H18 H 0 1 N N N -21.343 -40.493 22.576 -8.472 0.070 1.430 H18 1YK 56 1YK H19 H19 H 0 1 N N N -22.729 -42.669 28.367 -5.924 -3.306 0.973 H19 1YK 57 1YK H20 H20 H 0 1 N N N -21.800 -43.849 27.380 -7.301 -3.940 0.041 H20 1YK 58 1YK H21 H21 H 0 1 N N N -20.944 -42.780 28.543 -5.801 -3.469 -0.795 H21 1YK 59 1YK H22 H22 H 0 1 N N N -11.776 -42.076 28.852 1.476 0.129 -1.633 H22 1YK 60 1YK H23 H23 H 0 1 N N N -7.710 -42.962 28.794 6.404 -2.662 -1.266 H23 1YK 61 1YK H24 H24 H 0 1 N N N -7.291 -43.916 30.961 7.919 -0.958 -0.616 H24 1YK 62 1YK H25 H25 H 0 1 N N N -10.073 -44.469 33.468 6.820 2.630 -0.677 H25 1YK 63 1YK H26 H26 H 0 1 N N N -8.303 -44.268 33.240 8.167 1.504 -0.973 H26 1YK 64 1YK H27 H27 H 0 1 N N N -9.422 -42.935 32.797 6.725 1.461 -2.016 H27 1YK 65 1YK H28 H28 H 0 1 N N N -9.923 -46.534 32.216 6.528 0.156 2.052 H28 1YK 66 1YK H29 H29 H 0 1 N N N -9.102 -46.568 30.619 8.070 0.681 1.335 H29 1YK 67 1YK H30 H30 H 0 1 N N N -8.159 -46.214 32.107 6.780 1.869 1.641 H30 1YK 68 1YK H31 H31 H 0 1 N N N -11.310 -46.446 29.101 4.263 -0.122 2.356 H31 1YK 69 1YK H32 H32 H 0 1 N N N -10.634 -45.640 27.645 3.734 -1.761 1.905 H32 1YK 70 1YK H33 H33 H 0 1 N N N -9.576 -45.979 29.057 5.441 -1.292 1.714 H33 1YK 71 1YK H34 H34 H 0 1 N N N -11.010 -42.806 32.157 5.062 1.953 -1.799 H34 1YK 72 # # 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 1YK C27 O3 SING N N 1 1YK O3 C3 SING N N 2 1YK C28 O4 SING N N 3 1YK C3 C2 DOUB Y N 4 1YK C3 C4 SING Y N 5 1YK O4 C4 SING N N 6 1YK C2 C1 SING Y N 7 1YK O7 C7 DOUB N N 8 1YK C4 C5 DOUB Y N 9 1YK O6 C7 SING N N 10 1YK O6 C8 SING N N 11 1YK C7 C11 SING N N 12 1YK C1 C8 SING N N 13 1YK C1 C6 DOUB Y N 14 1YK C5 C6 SING Y N 15 1YK C5 O5 SING N N 16 1YK C8 C9 DOUB N N 17 1YK O5 C29 SING N N 18 1YK C11 C12 SING N N 19 1YK C11 C10 DOUB N N 20 1YK C12 C13 SING N N 21 1YK C9 C10 SING N N 22 1YK O1 C19 DOUB N N 23 1YK C10 O8 SING N N 24 1YK C25 C18 SING N N 25 1YK C19 C18 SING N N 26 1YK C19 C20 SING N N 27 1YK C13 O9 SING N N 28 1YK C13 C18 SING N N 29 1YK C13 C14 SING N N 30 1YK C26 C14 SING N N 31 1YK C18 C17 SING N N 32 1YK C20 C21 DOUB N N 33 1YK O8 C14 SING N N 34 1YK C14 C15 SING N N 35 1YK C21 C22 SING N N 36 1YK C17 O2 SING N N 37 1YK C17 C22 SING N N 38 1YK C17 C16 SING N N 39 1YK C15 C16 SING N N 40 1YK C22 C23 SING N N 41 1YK C22 C24 SING N N 42 1YK C26 H1 SING N N 43 1YK C26 H2 SING N N 44 1YK C26 H3 SING N N 45 1YK C15 H4 SING N N 46 1YK C15 H5 SING N N 47 1YK C16 H6 SING N N 48 1YK C16 H7 SING N N 49 1YK C12 H8 SING N N 50 1YK C12 H9 SING N N 51 1YK C9 H10 SING N N 52 1YK C6 H11 SING N N 53 1YK C2 H12 SING N N 54 1YK C27 H13 SING N N 55 1YK C27 H14 SING N N 56 1YK C27 H15 SING N N 57 1YK C28 H16 SING N N 58 1YK C28 H17 SING N N 59 1YK C28 H18 SING N N 60 1YK C29 H19 SING N N 61 1YK C29 H20 SING N N 62 1YK C29 H21 SING N N 63 1YK O9 H22 SING N N 64 1YK C20 H23 SING N N 65 1YK C21 H24 SING N N 66 1YK C24 H25 SING N N 67 1YK C24 H26 SING N N 68 1YK C24 H27 SING N N 69 1YK C23 H28 SING N N 70 1YK C23 H29 SING N N 71 1YK C23 H30 SING N N 72 1YK C25 H31 SING N N 73 1YK C25 H32 SING N N 74 1YK C25 H33 SING N N 75 1YK O2 H34 SING N N 76 # # 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 1YK SMILES ACDLabs 12.01 "O=C4OC(c1cc(OC)c(OC)c(OC)c1)=CC=5OC3(C(O)(C2(C(=O)C=CC(C2(O)CC3)(C)C)C)CC4=5)C" 1YK InChI InChI 1.03 "InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1" 1YK InChIKey InChI 1.03 PBXNNDFKPQPJBB-VJLHXPKFSA-N 1YK SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(OC)c1OC)C2=CC3=C(C[C@@]4(O)[C@@](C)(CC[C@@]5(O)C(C)(C)C=CC(=O)[C@]45C)O3)C(=O)O2" 1YK SMILES CACTVS 3.385 "COc1cc(cc(OC)c1OC)C2=CC3=C(C[C]4(O)[C](C)(CC[C]5(O)C(C)(C)C=CC(=O)[C]45C)O3)C(=O)O2" 1YK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)c5cc(c(c(c5)OC)OC)OC)O)(C(=O)C=CC3(C)C)C)O" 1YK SMILES "OpenEye OEToolkits" 1.7.6 "CC1(C=CC(=O)C2(C1(CCC3(C2(CC4=C(O3)C=C(OC4=O)c5cc(c(c(c5)OC)OC)OC)O)C)O)C)C" # _pdbx_chem_comp_identifier.comp_id 1YK _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 "(4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1YK "Create component" 2013-08-05 RCSB 1YK "Initial release" 2013-10-16 RCSB 1YK "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1YK _pdbx_chem_comp_synonyms.name "(4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##