data_MWS # _chem_comp.id MWS _chem_comp.name "4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-23 _chem_comp.pdbx_modified_date 2019-09-06 _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 372.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MWS _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 6OOB _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 MWS C11 C1 C 0 1 N N N -19.580 -15.362 -12.664 -0.724 -2.853 -0.679 C11 MWS 1 MWS C12 C2 C 0 1 N N N -20.074 -16.767 -12.281 0.056 -1.724 -0.057 C12 MWS 2 MWS C14 C3 C 0 1 Y N N -19.812 -18.756 -10.827 1.641 -0.060 -0.655 C14 MWS 3 MWS C15 C4 C 0 1 Y N N -19.855 -18.922 -9.411 2.944 -0.279 -0.189 C15 MWS 4 MWS C16 C5 C 0 1 N N N -19.342 -17.917 -8.498 3.496 -1.632 -0.115 C16 MWS 5 MWS C17 C6 C 0 1 N N N -19.405 -18.122 -7.111 4.766 -1.783 0.346 C17 MWS 6 MWS C18 C7 C 0 1 N N N -19.985 -19.368 -6.601 5.509 -0.652 0.736 C18 MWS 7 MWS C01 C8 C 0 1 N N N -19.922 -13.028 -13.263 -2.808 -4.044 -1.126 C01 MWS 8 MWS C02 C9 C 0 1 N N N -20.465 -14.345 -12.907 -1.996 -3.002 -0.402 C02 MWS 9 MWS C03 C10 C 0 1 N N N -22.024 -14.526 -12.805 -2.646 -2.130 0.641 C03 MWS 10 MWS C04 C11 C 0 1 N N N -22.728 -15.426 -13.897 -3.298 -0.923 -0.037 C04 MWS 11 MWS C05 C12 C 0 1 N N S -24.254 -15.138 -14.208 -3.958 -0.038 1.022 C05 MWS 12 MWS C07 C13 C 0 1 N N N -24.516 -14.360 -15.628 -4.501 1.230 0.360 C07 MWS 13 MWS C08 C14 C 0 1 N N N -25.760 -13.439 -15.506 -5.534 0.849 -0.703 C08 MWS 14 MWS C09 C15 C 0 1 N N N -24.695 -15.379 -16.786 -5.161 2.116 1.418 C09 MWS 15 MWS C21 C16 C 0 1 Y N N -20.418 -20.123 -8.854 3.743 0.811 0.218 C21 MWS 16 MWS C22 C17 C 0 1 Y N N -20.938 -21.143 -9.734 3.242 2.098 0.158 C22 MWS 17 MWS C23 C18 C 0 1 Y N N -20.890 -20.942 -11.166 1.951 2.326 -0.303 C23 MWS 18 MWS C24 C19 C 0 1 Y N N -20.339 -19.770 -11.712 1.149 1.243 -0.711 C24 MWS 19 MWS C25 C20 C 0 1 Y N N -20.442 -19.882 -13.188 -0.128 1.836 -1.130 C25 MWS 20 MWS C26 C21 C 0 1 Y N N -21.050 -21.121 -13.485 -0.002 3.157 -0.951 C26 MWS 21 MWS O06 O1 O 0 1 N N N -24.944 -16.381 -14.297 -5.033 -0.752 1.637 O06 MWS 22 MWS O10 O2 O 0 1 N N N -23.355 -13.582 -15.898 -3.427 1.944 -0.255 O10 MWS 23 MWS O13 O3 O 0 1 N N N -19.273 -17.557 -11.343 0.870 -1.102 -1.053 O13 MWS 24 MWS O19 O4 O 0 1 N N N -20.087 -19.665 -5.394 6.646 -0.803 1.147 O19 MWS 25 MWS O20 O5 O 0 1 N N N -20.464 -20.299 -7.500 4.999 0.587 0.667 O20 MWS 26 MWS O27 O6 O 0 1 Y N N -21.304 -21.723 -12.241 1.219 3.446 -0.466 O27 MWS 27 MWS H1 H1 H 0 1 N N N -18.519 -15.174 -12.743 -0.236 -3.538 -1.357 H1 MWS 28 MWS H2 H2 H 0 1 N N N -21.073 -16.650 -11.836 -0.635 -0.990 0.358 H2 MWS 29 MWS H3 H3 H 0 1 N N N -20.152 -17.349 -13.211 0.691 -2.116 0.738 H3 MWS 30 MWS H4 H4 H 0 1 N N N -18.910 -17.007 -8.888 2.910 -2.487 -0.419 H4 MWS 31 MWS H5 H5 H 0 1 N N N -19.031 -17.372 -6.429 5.203 -2.769 0.413 H5 MWS 32 MWS H6 H6 H 0 1 N N N -18.823 -13.079 -13.289 -3.243 -3.607 -2.025 H6 MWS 33 MWS H7 H7 H 0 1 N N N -20.299 -12.731 -14.253 -2.164 -4.879 -1.402 H7 MWS 34 MWS H8 H8 H 0 1 N N N -20.237 -12.287 -12.514 -3.606 -4.401 -0.474 H8 MWS 35 MWS H9 H9 H 0 1 N N N -22.476 -13.525 -12.862 -3.407 -2.703 1.171 H9 MWS 36 MWS H10 H10 H 0 1 N N N -22.240 -14.971 -11.822 -1.892 -1.785 1.349 H10 MWS 37 MWS H11 H11 H 0 1 N N N -22.651 -16.471 -13.562 -2.537 -0.350 -0.567 H11 MWS 38 MWS H12 H12 H 0 1 N N N -22.171 -15.300 -14.837 -4.052 -1.267 -0.745 H12 MWS 39 MWS H13 H13 H 0 1 N N N -24.667 -14.518 -13.399 -3.222 0.234 1.778 H13 MWS 40 MWS H14 H14 H 0 1 N N N -25.610 -12.727 -14.681 -6.354 0.305 -0.234 H14 MWS 41 MWS H15 H15 H 0 1 N N N -25.900 -12.886 -16.446 -5.921 1.752 -1.174 H15 MWS 42 MWS H16 H16 H 0 1 N N N -26.651 -14.052 -15.305 -5.064 0.218 -1.457 H16 MWS 43 MWS H17 H17 H 0 1 N N N -25.588 -15.993 -16.600 -5.981 1.571 1.888 H17 MWS 44 MWS H18 H18 H 0 1 N N N -24.815 -14.837 -17.736 -4.425 2.387 2.175 H18 MWS 45 MWS H19 H19 H 0 1 N N N -23.809 -16.028 -16.843 -5.548 3.019 0.947 H19 MWS 46 MWS H20 H20 H 0 1 N N N -21.360 -22.050 -9.326 3.856 2.929 0.470 H20 MWS 47 MWS H21 H21 H 0 1 N N N -20.111 -19.147 -13.907 -0.994 1.312 -1.506 H21 MWS 48 MWS H22 H22 H 0 1 N N N -21.273 -21.522 -14.463 -0.770 3.885 -1.166 H22 MWS 49 MWS H23 H23 H 0 1 N N N -24.821 -16.870 -13.492 -5.726 -1.026 1.021 H23 MWS 50 MWS H24 H24 H 0 1 N N N -23.227 -12.951 -15.200 -3.698 2.761 -0.696 H24 MWS 51 # # 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 MWS C09 C07 SING N N 1 MWS O10 C07 SING N N 2 MWS C07 C08 SING N N 3 MWS C07 C05 SING N N 4 MWS O06 C05 SING N N 5 MWS C05 C04 SING N N 6 MWS C04 C03 SING N N 7 MWS C26 C25 DOUB Y N 8 MWS C26 O27 SING Y N 9 MWS C01 C02 SING N N 10 MWS C25 C24 SING Y N 11 MWS C02 C03 SING N N 12 MWS C02 C11 DOUB N Z 13 MWS C11 C12 SING N N 14 MWS C12 O13 SING N N 15 MWS O27 C23 SING Y N 16 MWS C24 C23 DOUB Y N 17 MWS C24 C14 SING Y N 18 MWS O13 C14 SING N N 19 MWS C23 C22 SING Y N 20 MWS C14 C15 DOUB Y N 21 MWS C22 C21 DOUB Y N 22 MWS C15 C21 SING Y N 23 MWS C15 C16 SING N N 24 MWS C21 O20 SING N N 25 MWS C16 C17 DOUB N N 26 MWS O20 C18 SING N N 27 MWS C17 C18 SING N N 28 MWS C18 O19 DOUB N N 29 MWS C11 H1 SING N N 30 MWS C12 H2 SING N N 31 MWS C12 H3 SING N N 32 MWS C16 H4 SING N N 33 MWS C17 H5 SING N N 34 MWS C01 H6 SING N N 35 MWS C01 H7 SING N N 36 MWS C01 H8 SING N N 37 MWS C03 H9 SING N N 38 MWS C03 H10 SING N N 39 MWS C04 H11 SING N N 40 MWS C04 H12 SING N N 41 MWS C05 H13 SING N N 42 MWS C08 H14 SING N N 43 MWS C08 H15 SING N N 44 MWS C08 H16 SING N N 45 MWS C09 H17 SING N N 46 MWS C09 H18 SING N N 47 MWS C09 H19 SING N N 48 MWS C22 H20 SING N N 49 MWS C25 H21 SING N N 50 MWS C26 H22 SING N N 51 MWS O06 H23 SING N N 52 MWS O10 H24 SING N N 53 # # 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 MWS SMILES ACDLabs 12.01 "[C@H](COc2c1c(OC(C=C1)=O)cc3c2cco3)=C(C)CCC(C(C)(C)O)O" MWS InChI InChI 1.03 "InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8-/t18-/m0/s1" MWS InChIKey InChI 1.03 IXZUPBUEKFXTSD-ZHJQRIIBSA-N MWS SMILES_CANONICAL CACTVS 3.385 "C\C(CC[C@H](O)C(C)(C)O)=C\COc1c2ccoc2cc3OC(=O)C=Cc13" MWS SMILES CACTVS 3.385 "CC(CC[CH](O)C(C)(C)O)=CCOc1c2ccoc2cc3OC(=O)C=Cc13" MWS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C(=C/COc1c2ccoc2cc3c1C=CC(=O)O3)/CC[C@@H](C(C)(C)O)O" MWS SMILES "OpenEye OEToolkits" 2.0.7 "CC(=CCOc1c2ccoc2cc3c1C=CC(=O)O3)CCC(C(C)(C)O)O" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier MWS "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one" MWS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(~{Z},6~{S})-3,7-dimethyl-6,7-bis(oxidanyl)oct-2-enoxy]furo[3,2-g]chromen-7-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MWS "Create component" 2019-04-23 RCSB MWS "Initial release" 2019-09-11 RCSB ##