data_MNZ # _chem_comp.id MNZ _chem_comp.name "(4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H28 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-18 _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 332.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MNZ _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 6T6R _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 MNZ C4 C1 C 0 1 N N R 25.811 50.352 17.550 1.851 -0.155 0.330 C4 MNZ 1 MNZ C5 C2 C 0 1 N N N 24.761 49.710 18.497 2.643 -0.782 1.482 C5 MNZ 2 MNZ C6 C3 C 0 1 N N R 25.463 50.174 16.020 0.395 0.073 0.703 C6 MNZ 3 MNZ C7 C4 C 0 1 N N N 24.165 50.914 15.664 0.316 0.926 1.969 C7 MNZ 4 MNZ C8 C5 C 0 1 N N N 24.358 52.417 15.836 0.833 2.330 1.639 C8 MNZ 5 MNZ C10 C6 C 0 1 N N N 25.746 51.863 17.857 2.455 1.208 0.091 C10 MNZ 6 MNZ C13 C7 C 0 1 N N N 24.569 47.734 15.748 -0.258 -1.979 2.031 C13 MNZ 7 MNZ C15 C8 C 0 1 N N N 26.494 49.879 13.113 -2.246 0.093 -0.517 C15 MNZ 8 MNZ C17 C9 C 0 1 Y N N 25.271 49.686 10.802 -4.220 1.719 0.004 C17 MNZ 9 MNZ O2 O1 O 0 1 N N N 26.712 51.773 20.111 3.415 1.852 -2.054 O2 MNZ 10 MNZ C11 C10 C 0 1 N N N 26.408 52.422 19.128 3.598 1.364 -0.811 C11 MNZ 11 MNZ O1 O2 O 0 1 N N N 26.585 53.711 19.086 4.713 1.054 -0.439 O1 MNZ 12 MNZ C3 C11 C 0 1 N N S 27.258 49.692 17.775 1.987 -1.052 -0.891 C3 MNZ 13 MNZ O O3 O 0 1 N N N 27.657 49.561 19.142 3.361 -1.420 -1.083 O MNZ 14 MNZ C2 C12 C 0 1 N N N 27.417 48.299 17.182 1.191 -2.346 -0.693 C2 MNZ 15 MNZ C9 C13 C 0 1 N N N 25.090 52.751 17.108 1.983 2.290 0.684 C9 MNZ 16 MNZ C12 C14 C 0 1 N N S 25.656 48.759 15.352 -0.482 -1.156 0.763 C12 MNZ 17 MNZ C1 C15 C 0 1 N N R 27.092 48.209 15.694 -0.282 -2.035 -0.476 C1 MNZ 18 MNZ C C16 C 0 1 N N N 27.404 46.796 15.181 -1.060 -3.342 -0.296 C MNZ 19 MNZ C14 C17 C 0 1 N N N 25.534 48.905 13.806 -1.962 -0.707 0.757 C14 MNZ 20 MNZ C16 C18 C 0 1 Y N N 26.444 49.764 11.611 -3.691 0.521 -0.529 C16 MNZ 21 MNZ C19 C19 C 0 1 Y N N 27.481 49.723 10.751 -4.726 -0.164 -1.049 C19 MNZ 22 MNZ O3 O4 O 0 1 Y N N 27.041 49.620 9.463 -5.846 0.552 -0.861 O3 MNZ 23 MNZ C18 C20 C 0 1 Y N N 25.673 49.600 9.533 -5.546 1.693 -0.218 C18 MNZ 24 MNZ H1 H1 H 0 1 N N N 25.063 49.870 19.543 3.701 -0.811 1.222 H1 MNZ 25 MNZ H2 H2 H 0 1 N N N 23.779 50.175 18.324 2.506 -0.186 2.384 H2 MNZ 26 MNZ H3 H3 H 0 1 N N N 24.697 48.631 18.295 2.284 -1.796 1.658 H3 MNZ 27 MNZ H4 H4 H 0 1 N N N 26.236 50.781 15.526 -0.031 0.714 -0.111 H4 MNZ 28 MNZ H5 H5 H 0 1 N N N 23.357 50.572 16.327 -0.726 1.015 2.296 H5 MNZ 29 MNZ H6 H6 H 0 1 N N N 23.897 50.698 14.619 0.890 0.502 2.784 H6 MNZ 30 MNZ H7 H7 H 0 1 N N N 24.936 52.800 14.983 0.020 2.911 1.198 H7 MNZ 31 MNZ H8 H8 H 0 1 N N N 23.371 52.901 15.857 1.148 2.818 2.563 H8 MNZ 32 MNZ H9 H9 H 0 1 N N N 24.592 47.576 16.836 0.702 -2.491 1.967 H9 MNZ 33 MNZ H10 H10 H 0 1 N N N 23.580 48.116 15.454 -0.261 -1.318 2.898 H10 MNZ 34 MNZ H11 H11 H 0 1 N N N 24.760 46.780 15.235 -1.056 -2.714 2.133 H11 MNZ 35 MNZ H12 H12 H 0 1 N N N 27.519 49.664 13.450 -1.606 0.974 -0.543 H12 MNZ 36 MNZ H13 H13 H 0 1 N N N 26.222 50.906 13.398 -2.044 -0.529 -1.389 H13 MNZ 37 MNZ H14 H14 H 0 1 N N N 24.249 49.695 11.152 -3.665 2.503 0.499 H14 MNZ 38 MNZ H15 H15 H 0 1 N N N 27.070 52.351 20.774 4.199 1.937 -2.613 H15 MNZ 39 MNZ H16 H16 H 0 1 N N N 27.979 50.348 17.265 1.624 -0.536 -1.779 H16 MNZ 40 MNZ H17 H17 H 0 1 N N N 27.582 50.402 19.576 3.511 -1.993 -1.848 H17 MNZ 41 MNZ H18 H18 H 0 1 N N N 26.746 47.616 17.723 1.294 -2.958 -1.598 H18 MNZ 42 MNZ H19 H19 H 0 1 N N N 28.460 47.980 17.327 1.591 -2.913 0.143 H19 MNZ 43 MNZ H20 H20 H 0 1 N N N 25.084 53.780 17.437 2.476 3.228 0.456 H20 MNZ 44 MNZ H21 H21 H 0 1 N N N 27.797 48.882 15.184 -0.675 -1.510 -1.351 H21 MNZ 45 MNZ H22 H22 H 0 1 N N N 28.426 46.516 15.475 -2.120 -3.121 -0.174 H22 MNZ 46 MNZ H23 H23 H 0 1 N N N 26.689 46.082 15.616 -0.918 -3.973 -1.173 H23 MNZ 47 MNZ H24 H24 H 0 1 N N N 27.320 46.777 14.084 -0.694 -3.863 0.589 H24 MNZ 48 MNZ H25 H25 H 0 1 N N N 24.509 49.238 13.586 -2.156 -0.082 1.628 H25 MNZ 49 MNZ H26 H26 H 0 1 N N N 25.698 47.910 13.366 -2.608 -1.584 0.787 H26 MNZ 50 MNZ H27 H27 H 0 1 N N N 28.520 49.766 11.042 -4.665 -1.126 -1.536 H27 MNZ 51 MNZ H28 H28 H 0 1 N N N 25.013 49.525 8.681 -6.249 2.462 0.066 H28 MNZ 52 # # 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 MNZ O3 C18 SING Y N 1 MNZ O3 C19 SING Y N 2 MNZ C18 C17 DOUB Y N 3 MNZ C19 C16 DOUB Y N 4 MNZ C17 C16 SING Y N 5 MNZ C16 C15 SING N N 6 MNZ C15 C14 SING N N 7 MNZ C14 C12 SING N N 8 MNZ C C1 SING N N 9 MNZ C12 C1 SING N N 10 MNZ C12 C13 SING N N 11 MNZ C12 C6 SING N N 12 MNZ C7 C8 SING N N 13 MNZ C7 C6 SING N N 14 MNZ C1 C2 SING N N 15 MNZ C8 C9 SING N N 16 MNZ C6 C4 SING N N 17 MNZ C9 C10 DOUB N N 18 MNZ C2 C3 SING N N 19 MNZ C4 C3 SING N N 20 MNZ C4 C10 SING N N 21 MNZ C4 C5 SING N N 22 MNZ C3 O SING N N 23 MNZ C10 C11 SING N N 24 MNZ O1 C11 DOUB N N 25 MNZ C11 O2 SING N N 26 MNZ C5 H1 SING N N 27 MNZ C5 H2 SING N N 28 MNZ C5 H3 SING N N 29 MNZ C6 H4 SING N N 30 MNZ C7 H5 SING N N 31 MNZ C7 H6 SING N N 32 MNZ C8 H7 SING N N 33 MNZ C8 H8 SING N N 34 MNZ C13 H9 SING N N 35 MNZ C13 H10 SING N N 36 MNZ C13 H11 SING N N 37 MNZ C15 H12 SING N N 38 MNZ C15 H13 SING N N 39 MNZ C17 H14 SING N N 40 MNZ O2 H15 SING N N 41 MNZ C3 H16 SING N N 42 MNZ O H17 SING N N 43 MNZ C2 H18 SING N N 44 MNZ C2 H19 SING N N 45 MNZ C9 H20 SING N N 46 MNZ C1 H21 SING N N 47 MNZ C H22 SING N N 48 MNZ C H23 SING N N 49 MNZ C H24 SING N N 50 MNZ C14 H25 SING N N 51 MNZ C14 H26 SING N N 52 MNZ C19 H27 SING N N 53 MNZ C18 H28 SING N N 54 # # 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 MNZ InChI InChI 1.03 "InChI=1S/C20H28O4/c1-13-11-17(21)20(3)15(18(22)23)5-4-6-16(20)19(13,2)9-7-14-8-10-24-12-14/h5,8,10,12-13,16-17,21H,4,6-7,9,11H2,1-3H3,(H,22,23)/t13-,16-,17+,19+,20+/m1/s1" MNZ InChIKey InChI 1.03 XWKYXEIGWQYOCY-KWLVRGKZSA-N MNZ SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1C[C@H](O)[C@]2(C)[C@H](CCC=C2C(O)=O)[C@@]1(C)CCc3cocc3" MNZ SMILES CACTVS 3.385 "C[CH]1C[CH](O)[C]2(C)[CH](CCC=C2C(O)=O)[C]1(C)CCc3cocc3" MNZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCc3ccoc3)CCC=C2C(=O)O)C)O" MNZ SMILES "OpenEye OEToolkits" 2.0.7 "CC1CC(C2(C(C1(C)CCc3ccoc3)CCC=C2C(=O)O)C)O" # _pdbx_chem_comp_identifier.comp_id MNZ _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 "(4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic 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 MNZ "Create component" 2019-10-18 EBI MNZ "Initial release" 2020-03-18 RCSB ##