data_M36 # _chem_comp.id M36 _chem_comp.name "7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H36 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-26 _chem_comp.pdbx_modified_date 2020-03-13 _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 536.613 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M36 _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 6KK0 _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 M36 O16 O1 O 0 1 N N N -26.332 -11.604 -29.769 -3.568 2.136 -0.147 O16 M36 1 M36 C10 C1 C 0 1 N N N -26.408 -10.986 -28.713 -2.850 1.153 -0.132 C10 M36 2 M36 C9 C2 C 0 1 Y N N -26.944 -11.626 -27.500 -3.393 -0.214 -0.242 C9 M36 3 M36 C14 C3 C 0 1 Y N N -27.371 -12.979 -27.492 -4.765 -0.454 -0.098 C14 M36 4 M36 O17 O2 O 0 1 N N N -27.235 -13.744 -28.603 -5.622 0.571 0.130 O17 M36 5 M36 C13 C4 C 0 1 Y N N -27.941 -13.540 -26.335 -5.235 -1.761 -0.193 C13 M36 6 M36 C26 C5 C 0 1 N N N -28.463 -14.898 -26.283 -6.673 -2.072 -0.047 C26 M36 7 M36 C25 C6 C 0 1 N N N -29.167 -15.307 -25.233 -7.018 -3.337 0.188 C25 M36 8 M36 C24 C7 C 0 1 N N N -29.554 -14.382 -24.109 -5.955 -4.397 0.310 C24 M36 9 M36 C28 C8 C 0 1 N N N -30.946 -13.810 -24.320 -5.498 -4.487 1.768 C28 M36 10 M36 C27 C9 C 0 1 N N N -29.449 -15.074 -22.760 -6.534 -5.745 -0.121 C27 M36 11 M36 O23 O3 O 0 1 N N N -28.654 -13.220 -24.044 -4.833 -4.081 -0.515 O23 M36 12 M36 C12 C10 C 0 1 Y N N -28.076 -12.734 -25.190 -4.340 -2.819 -0.433 C12 M36 13 M36 C11 C11 C 0 1 Y N N -27.638 -11.418 -25.169 -2.989 -2.571 -0.581 C11 M36 14 M36 C8 C12 C 0 1 Y N N -27.080 -10.884 -26.319 -2.500 -1.273 -0.491 C8 M36 15 M36 O7 O4 O 0 1 N N N -26.700 -9.556 -26.243 -1.180 -1.044 -0.648 O7 M36 16 M36 C5 C13 C 0 1 Y N N -26.015 -9.547 -28.596 -1.382 1.256 -0.009 C5 M36 17 M36 C4 C14 C 0 1 Y N N -26.188 -8.904 -27.352 -0.606 0.115 -0.267 C4 M36 18 M36 C3 C15 C 0 1 Y N N -25.902 -7.567 -27.156 0.775 0.197 -0.142 C3 M36 19 M36 C6 C16 C 0 1 Y N N -25.499 -8.759 -29.680 -0.775 2.458 0.360 C6 M36 20 M36 C15 C17 C 0 1 N N N -25.165 -9.363 -31.029 -1.616 3.679 0.632 C15 M36 21 M36 C19 C18 C 0 1 N N N -26.120 -8.930 -32.108 -1.910 4.385 -0.666 C19 M36 22 M36 C20 C19 C 0 1 N N N -26.468 -9.590 -33.202 -1.623 5.656 -0.800 C20 M36 23 M36 C21 C20 C 0 1 N N N -25.921 -10.942 -33.553 -1.123 6.444 0.383 C21 M36 24 M36 C22 C21 C 0 1 N N N -27.457 -9.042 -34.187 -1.793 6.330 -2.137 C22 M36 25 M36 C1 C22 C 0 1 Y N N -25.242 -7.400 -29.468 0.598 2.521 0.475 C1 M36 26 M36 O38 O5 O 0 1 N N N -24.785 -6.634 -30.522 1.198 3.688 0.835 O38 M36 27 M36 C39 C23 C 0 1 N N N -25.754 -5.750 -31.091 1.397 3.912 2.232 C39 M36 28 M36 C2 C24 C 0 1 Y N N -25.449 -6.809 -28.216 1.371 1.390 0.224 C2 M36 29 M36 O18 O6 O 0 1 N N N -25.247 -5.453 -28.141 2.722 1.459 0.342 O18 M36 30 M36 C29 C25 C 0 1 N N N -24.216 -4.956 -27.273 3.459 0.265 0.071 C29 M36 31 M36 C30 C26 C 0 1 N N N -24.754 -3.718 -26.593 4.954 0.535 0.255 C30 M36 32 M36 C31 C27 C 0 1 N N N -23.688 -2.863 -25.902 5.743 -0.743 -0.036 C31 M36 33 M36 C32 C28 C 0 1 N N N -22.664 -2.228 -26.859 7.237 -0.473 0.148 C32 M36 34 M36 C33 C29 C 0 1 N N N -21.764 -1.162 -26.195 8.026 -1.751 -0.143 C33 M36 35 M36 C34 C30 C 0 1 N N N -20.876 -0.354 -27.151 9.521 -1.481 0.041 C34 M36 36 M36 C35 C31 C 0 1 N N N -21.578 0.728 -27.928 10.298 -2.740 -0.245 C35 M36 37 M36 O37 O7 O 0 1 N N N -21.138 1.845 -28.043 11.637 -2.740 -0.146 O37 M36 38 M36 O36 O8 O 0 1 N N N -22.716 0.364 -28.462 9.716 -3.750 -0.563 O36 M36 39 M36 H1 H1 H 0 1 N N N -26.886 -13.216 -29.311 -5.980 0.970 -0.675 H1 M36 40 M36 H2 H2 H 0 1 N N N -28.277 -15.577 -27.102 -7.421 -1.298 -0.128 H2 M36 41 M36 H3 H3 H 0 1 N N N -29.473 -16.341 -25.184 -8.060 -3.603 0.291 H3 M36 42 M36 H4 H4 H 0 1 N N N -31.198 -13.140 -23.485 -6.348 -4.748 2.399 H4 M36 43 M36 H5 H5 H 0 1 N N N -30.971 -13.245 -25.263 -4.728 -5.253 1.861 H5 M36 44 M36 H6 H6 H 0 1 N N N -31.677 -14.631 -24.365 -5.093 -3.525 2.082 H6 M36 45 M36 H7 H7 H 0 1 N N N -29.738 -14.372 -21.964 -6.870 -5.682 -1.156 H7 M36 46 M36 H8 H8 H 0 1 N N N -30.120 -15.945 -22.742 -5.767 -6.515 -0.034 H8 M36 47 M36 H9 H9 H 0 1 N N N -28.413 -15.406 -22.598 -7.378 -5.999 0.520 H9 M36 48 M36 H10 H10 H 0 1 N N N -27.730 -10.821 -24.274 -2.310 -3.389 -0.766 H10 M36 49 M36 H11 H11 H 0 1 N N N -26.032 -7.119 -26.182 1.386 -0.674 -0.331 H11 M36 50 M36 H12 H12 H 0 1 N N N -25.203 -10.459 -30.944 -2.552 3.378 1.102 H12 M36 51 M36 H13 H13 H 0 1 N N N -24.149 -9.052 -31.312 -1.075 4.352 1.297 H13 M36 52 M36 H14 H14 H 0 1 N N N -26.578 -7.961 -31.974 -2.357 3.843 -1.487 H14 M36 53 M36 H15 H15 H 0 1 N N N -25.208 -11.262 -32.779 -0.042 6.329 0.466 H15 M36 54 M36 H16 H16 H 0 1 N N N -26.746 -11.667 -33.613 -1.366 7.498 0.247 H16 M36 55 M36 H17 H17 H 0 1 N N N -25.408 -10.889 -34.524 -1.598 6.076 1.292 H17 M36 56 M36 H18 H18 H 0 1 N N N -27.802 -8.053 -33.850 -2.801 6.737 -2.213 H18 M36 57 M36 H19 H19 H 0 1 N N N -26.978 -8.946 -35.173 -1.067 7.138 -2.232 H19 M36 58 M36 H20 H20 H 0 1 N N N -28.317 -9.724 -34.262 -1.633 5.603 -2.934 H20 M36 59 M36 H21 H21 H 0 1 N N N -25.297 -5.187 -31.918 0.433 3.909 2.741 H21 M36 60 M36 H22 H22 H 0 1 N N N -26.605 -6.335 -31.472 2.026 3.121 2.640 H22 M36 61 M36 H23 H23 H 0 1 N N N -26.107 -5.048 -30.321 1.883 4.876 2.380 H23 M36 62 M36 H24 H24 H 0 1 N N N -23.959 -5.716 -26.521 3.145 -0.520 0.758 H24 M36 63 M36 H25 H25 H 0 1 N N N -23.320 -4.703 -27.860 3.271 -0.053 -0.955 H25 M36 64 M36 H26 H26 H 0 1 N N N -25.254 -3.098 -27.352 5.268 1.321 -0.433 H26 M36 65 M36 H27 H27 H 0 1 N N N -25.487 -4.032 -25.836 5.142 0.854 1.280 H27 M36 66 M36 H28 H28 H 0 1 N N N -23.144 -3.501 -25.190 5.428 -1.528 0.652 H28 M36 67 M36 H29 H29 H 0 1 N N N -24.196 -2.054 -25.356 5.554 -1.061 -1.061 H29 M36 68 M36 H30 H30 H 0 1 N N N -23.211 -1.753 -27.686 7.552 0.312 -0.540 H30 M36 69 M36 H31 H31 H 0 1 N N N -22.020 -3.026 -27.256 7.426 -0.155 1.173 H31 M36 70 M36 H32 H32 H 0 1 N N N -21.108 -1.674 -25.475 7.712 -2.536 0.545 H32 M36 71 M36 H33 H33 H 0 1 N N N -22.415 -0.455 -25.660 7.838 -2.069 -1.168 H33 M36 72 M36 H34 H34 H 0 1 N N N -20.430 -1.054 -27.872 9.835 -0.696 -0.646 H34 M36 73 M36 H35 H35 H 0 1 N N N -20.079 0.118 -26.557 9.709 -1.163 1.067 H35 M36 74 M36 H36 H36 H 0 1 N N N -21.737 2.370 -28.560 12.091 -3.571 -0.339 H36 M36 75 # # 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 M36 C22 C20 SING N N 1 M36 C21 C20 SING N N 2 M36 C20 C19 DOUB N N 3 M36 C19 C15 SING N N 4 M36 C39 O38 SING N N 5 M36 C15 C6 SING N N 6 M36 O38 C1 SING N N 7 M36 O16 C10 DOUB N N 8 M36 C6 C1 DOUB Y N 9 M36 C6 C5 SING Y N 10 M36 C1 C2 SING Y N 11 M36 C10 C5 SING N N 12 M36 C10 C9 SING N N 13 M36 O17 C14 SING N N 14 M36 C5 C4 DOUB Y N 15 M36 O36 C35 DOUB N N 16 M36 C2 O18 SING N N 17 M36 C2 C3 DOUB Y N 18 M36 O18 C29 SING N N 19 M36 O37 C35 SING N N 20 M36 C35 C34 SING N N 21 M36 C9 C14 DOUB Y N 22 M36 C9 C8 SING Y N 23 M36 C14 C13 SING Y N 24 M36 C4 C3 SING Y N 25 M36 C4 O7 SING N N 26 M36 C29 C30 SING N N 27 M36 C34 C33 SING N N 28 M36 C32 C33 SING N N 29 M36 C32 C31 SING N N 30 M36 C30 C31 SING N N 31 M36 C13 C26 SING N N 32 M36 C13 C12 DOUB Y N 33 M36 C8 O7 SING N N 34 M36 C8 C11 DOUB Y N 35 M36 C26 C25 DOUB N N 36 M36 C25 C24 SING N N 37 M36 C12 C11 SING Y N 38 M36 C12 O23 SING N N 39 M36 C28 C24 SING N N 40 M36 C24 O23 SING N N 41 M36 C24 C27 SING N N 42 M36 O17 H1 SING N N 43 M36 C26 H2 SING N N 44 M36 C25 H3 SING N N 45 M36 C28 H4 SING N N 46 M36 C28 H5 SING N N 47 M36 C28 H6 SING N N 48 M36 C27 H7 SING N N 49 M36 C27 H8 SING N N 50 M36 C27 H9 SING N N 51 M36 C11 H10 SING N N 52 M36 C3 H11 SING N N 53 M36 C15 H12 SING N N 54 M36 C15 H13 SING N N 55 M36 C19 H14 SING N N 56 M36 C21 H15 SING N N 57 M36 C21 H16 SING N N 58 M36 C21 H17 SING N N 59 M36 C22 H18 SING N N 60 M36 C22 H19 SING N N 61 M36 C22 H20 SING N N 62 M36 C39 H21 SING N N 63 M36 C39 H22 SING N N 64 M36 C39 H23 SING N N 65 M36 C29 H24 SING N N 66 M36 C29 H25 SING N N 67 M36 C30 H26 SING N N 68 M36 C30 H27 SING N N 69 M36 C31 H28 SING N N 70 M36 C31 H29 SING N N 71 M36 C32 H30 SING N N 72 M36 C32 H31 SING N N 73 M36 C33 H32 SING N N 74 M36 C33 H33 SING N N 75 M36 C34 H34 SING N N 76 M36 C34 H35 SING N N 77 M36 O37 H36 SING N N 78 # # 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 M36 InChI InChI 1.03 "InChI=1S/C31H36O8/c1-18(2)11-12-20-26-22(17-24(30(20)36-5)37-15-9-7-6-8-10-25(32)33)38-23-16-21-19(13-14-31(3,4)39-21)28(34)27(23)29(26)35/h11,13-14,16-17,34H,6-10,12,15H2,1-5H3,(H,32,33)" M36 InChIKey InChI 1.03 QHLZYKWHQKCZMD-UHFFFAOYSA-N M36 SMILES_CANONICAL CACTVS 3.385 "COc1c(CC=C(C)C)c2C(=O)c3c(O)c4C=CC(C)(C)Oc4cc3Oc2cc1OCCCCCCC(O)=O" M36 SMILES CACTVS 3.385 "COc1c(CC=C(C)C)c2C(=O)c3c(O)c4C=CC(C)(C)Oc4cc3Oc2cc1OCCCCCCC(O)=O" M36 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCc1c2c(cc(c1OC)OCCCCCCC(=O)O)Oc3cc4c(c(c3C2=O)O)C=CC(O4)(C)C)C" M36 SMILES "OpenEye OEToolkits" 2.0.7 "CC(=CCc1c2c(cc(c1OC)OCCCCCCC(=O)O)Oc3cc4c(c(c3C2=O)O)C=CC(O4)(C)C)C" # _pdbx_chem_comp_identifier.comp_id M36 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M36 "Create component" 2019-07-26 PDBJ M36 "Initial release" 2020-03-18 RCSB ##