data_5FY # _chem_comp.id 5FY _chem_comp.name "4-hydroxyphenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-22 _chem_comp.pdbx_modified_date 2020-06-27 _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 512.595 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5FY _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 5DUE _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 5FY C01 C1 C 0 1 N N N -15.960 -25.994 -4.023 -3.829 2.403 1.111 C01 5FY 1 5FY C02 C2 C 0 1 Y N N -17.059 -26.346 -3.231 -3.842 1.588 -0.156 C02 5FY 2 5FY C03 C3 C 0 1 Y N N -17.109 -25.744 -1.956 -5.019 1.412 -0.852 C03 5FY 3 5FY C04 C4 C 0 1 Y N N -18.173 -26.043 -1.098 -5.032 0.661 -2.020 C04 5FY 4 5FY O01 O1 O 0 1 N N N -18.218 -25.458 0.128 -6.194 0.490 -2.703 O01 5FY 5 5FY C05 C5 C 0 1 Y N N -19.199 -26.941 -1.478 -3.860 0.083 -2.493 C05 5FY 6 5FY C06 C6 C 0 1 Y N N -19.156 -27.547 -2.736 -2.679 0.253 -1.804 C06 5FY 7 5FY C07 C7 C 0 1 Y N N -18.091 -27.262 -3.632 -2.660 1.013 -0.630 C07 5FY 8 5FY C08 C8 C 0 1 N N N -18.117 -27.887 -4.839 -1.398 1.202 0.108 C08 5FY 9 5FY C09 C9 C 0 1 N N N -19.256 -28.100 -5.567 -0.785 0.229 0.799 C09 5FY 10 5FY C10 C10 C 0 1 Y N N -20.460 -27.489 -5.395 -1.298 -1.149 0.905 C10 5FY 11 5FY C11 C11 C 0 1 Y N N -21.585 -28.342 -5.263 -0.690 -2.181 0.184 C11 5FY 12 5FY C12 C12 C 0 1 Y N N -22.874 -27.804 -5.083 -1.173 -3.467 0.287 C12 5FY 13 5FY C13 C13 C 0 1 Y N N -23.049 -26.412 -5.033 -2.262 -3.739 1.105 C13 5FY 14 5FY O02 O2 O 0 1 N N N -24.295 -25.915 -4.863 -2.734 -5.009 1.204 O02 5FY 15 5FY C14 C14 C 0 1 Y N N -21.956 -25.537 -5.155 -2.868 -2.717 1.824 C14 5FY 16 5FY C15 C15 C 0 1 Y N N -20.661 -26.078 -5.335 -2.389 -1.429 1.732 C15 5FY 17 5FY C16 C16 C 0 1 N N N -19.640 -25.115 -5.451 -3.044 -0.322 2.518 C16 5FY 18 5FY C17 C17 C 0 1 N N S -19.111 -29.136 -6.432 0.517 0.714 1.470 C17 5FY 19 5FY S01 S1 S 0 1 N N S -18.050 -30.373 -5.401 -0.028 2.433 1.926 S01 5FY 20 5FY O03 O3 O 0 1 N N N -17.268 -31.281 -6.345 1.113 3.265 2.086 O03 5FY 21 5FY C18 C18 C 0 1 N N S -17.099 -28.693 -5.239 -0.631 2.540 0.166 C18 5FY 22 5FY C19 C19 C 0 1 N N N -16.755 -28.476 -6.723 0.693 2.160 -0.582 C19 5FY 23 5FY C20 C20 C 0 1 N N S -18.047 -28.834 -7.493 1.390 1.047 0.212 C20 5FY 24 5FY S02 S2 S 0 1 N N N -18.577 -27.485 -8.787 1.559 -0.431 -0.826 S02 5FY 25 5FY O04 O4 O 0 1 N N N -17.413 -26.511 -8.960 2.062 -1.520 -0.064 O04 5FY 26 5FY O05 O5 O 0 1 N N N -19.784 -26.733 -8.249 0.420 -0.586 -1.661 O05 5FY 27 5FY O06 O6 O 0 1 N N N -18.943 -28.157 -10.122 2.688 -0.093 -1.788 O06 5FY 28 5FY C21 C21 C 0 1 Y N N -19.972 -29.062 -10.135 3.925 -0.134 -1.226 C21 5FY 29 5FY C22 C22 C 0 1 Y N N -21.280 -28.635 -9.820 4.652 -1.316 -1.234 C22 5FY 30 5FY C23 C23 C 0 1 Y N N -22.337 -29.571 -9.852 5.909 -1.357 -0.662 C23 5FY 31 5FY C24 C24 C 0 1 Y N N -22.059 -30.897 -10.203 6.444 -0.218 -0.080 C24 5FY 32 5FY O07 O7 O 0 1 N N N -23.083 -31.795 -10.232 7.681 -0.259 0.483 O07 5FY 33 5FY C25 C25 C 0 1 Y N N -20.757 -31.336 -10.527 5.718 0.963 -0.073 C25 5FY 34 5FY C26 C26 C 0 1 Y N N -19.700 -30.402 -10.494 4.463 1.007 -0.649 C26 5FY 35 5FY H1 H1 H 0 1 N N N -16.212 -25.111 -4.629 -4.144 1.780 1.948 H1 5FY 36 5FY H2 H2 H 0 1 N N N -15.101 -25.761 -3.376 -2.821 2.775 1.294 H2 5FY 37 5FY H3 H3 H 0 1 N N N -15.703 -26.833 -4.686 -4.514 3.246 1.008 H3 5FY 38 5FY H4 H4 H 0 1 N N N -16.334 -25.059 -1.645 -5.932 1.860 -0.489 H4 5FY 39 5FY H5 H5 H 0 1 N N N -18.991 -25.755 0.593 -6.361 1.169 -3.371 H5 5FY 40 5FY H6 H6 H 0 1 N N N -20.011 -27.157 -0.799 -3.875 -0.501 -3.401 H6 5FY 41 5FY H7 H7 H 0 1 N N N -19.935 -28.235 -3.029 -1.768 -0.197 -2.172 H7 5FY 42 5FY H10 H10 H 0 1 N N N -21.452 -29.413 -5.301 0.156 -1.970 -0.453 H10 5FY 43 5FY H11 H11 H 0 1 N N N -23.726 -28.461 -4.984 -0.705 -4.265 -0.271 H11 5FY 44 5FY H12 H12 H 0 1 N N N -24.916 -26.631 -4.798 -2.324 -5.528 1.909 H12 5FY 45 5FY H13 H13 H 0 1 N N N -22.102 -24.468 -5.112 -3.715 -2.934 2.459 H13 5FY 46 5FY H14 H14 H 0 1 N N N -19.510 -24.843 -6.509 -3.908 0.052 1.968 H14 5FY 47 5FY H15 H15 H 0 1 N N N -19.913 -24.220 -4.873 -3.368 -0.706 3.485 H15 5FY 48 5FY H16 H16 H 0 1 N N N -18.699 -25.530 -5.061 -2.331 0.488 2.669 H16 5FY 49 5FY H17 H17 H 0 1 N N N -20.013 -29.642 -6.806 0.949 0.090 2.253 H17 5FY 50 5FY H19 H19 H 0 1 N N N -16.233 -28.820 -4.573 -1.161 3.442 -0.139 H19 5FY 51 5FY H20 H20 H 0 1 N N N -15.929 -29.135 -7.028 0.460 1.804 -1.586 H20 5FY 52 5FY H21 H21 H 0 1 N N N -16.475 -27.428 -6.905 1.344 3.032 -0.644 H21 5FY 53 5FY H22 H22 H 0 1 N N N -17.866 -29.741 -8.088 2.376 1.386 0.531 H22 5FY 54 5FY H23 H23 H 0 1 N N N -21.470 -27.605 -9.558 4.235 -2.203 -1.687 H23 5FY 55 5FY H24 H24 H 0 1 N N N -23.345 -29.268 -9.609 6.475 -2.277 -0.669 H24 5FY 56 5FY H25 H25 H 0 1 N N N -23.893 -31.360 -9.993 8.399 -0.045 -0.128 H25 5FY 57 5FY H26 H26 H 0 1 N N N -20.574 -32.366 -10.795 6.136 1.852 0.376 H26 5FY 58 5FY H27 H27 H 0 1 N N N -18.694 -30.708 -10.740 3.897 1.927 -0.643 H27 5FY 59 # # 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 5FY C25 C26 DOUB Y N 1 5FY C25 C24 SING Y N 2 5FY C26 C21 SING Y N 3 5FY O07 C24 SING N N 4 5FY C24 C23 DOUB Y N 5 5FY C21 O06 SING N N 6 5FY C21 C22 DOUB Y N 7 5FY O06 S02 SING N N 8 5FY C23 C22 SING Y N 9 5FY O04 S02 DOUB N N 10 5FY S02 O05 DOUB N N 11 5FY S02 C20 SING N N 12 5FY C20 C19 SING N N 13 5FY C20 C17 SING N N 14 5FY C19 C18 SING N N 15 5FY C17 C09 SING N N 16 5FY C17 S01 SING N N 17 5FY O03 S01 DOUB N N 18 5FY C09 C10 SING N N 19 5FY C09 C08 DOUB N N 20 5FY C16 C15 SING N N 21 5FY S01 C18 SING N N 22 5FY C10 C15 DOUB Y N 23 5FY C10 C11 SING Y N 24 5FY C15 C14 SING Y N 25 5FY C11 C12 DOUB Y N 26 5FY C18 C08 SING N N 27 5FY C14 C13 DOUB Y N 28 5FY C12 C13 SING Y N 29 5FY C13 O02 SING N N 30 5FY C08 C07 SING N N 31 5FY C01 C02 SING N N 32 5FY C07 C02 DOUB Y N 33 5FY C07 C06 SING Y N 34 5FY C02 C03 SING Y N 35 5FY C06 C05 DOUB Y N 36 5FY C03 C04 DOUB Y N 37 5FY C05 C04 SING Y N 38 5FY C04 O01 SING N N 39 5FY C01 H1 SING N N 40 5FY C01 H2 SING N N 41 5FY C01 H3 SING N N 42 5FY C03 H4 SING N N 43 5FY O01 H5 SING N N 44 5FY C05 H6 SING N N 45 5FY C06 H7 SING N N 46 5FY C11 H10 SING N N 47 5FY C12 H11 SING N N 48 5FY O02 H12 SING N N 49 5FY C14 H13 SING N N 50 5FY C16 H14 SING N N 51 5FY C16 H15 SING N N 52 5FY C16 H16 SING N N 53 5FY C17 H17 SING N N 54 5FY C18 H19 SING N N 55 5FY C19 H20 SING N N 56 5FY C19 H21 SING N N 57 5FY C20 H22 SING N N 58 5FY C22 H23 SING N N 59 5FY C23 H24 SING N N 60 5FY O07 H25 SING N N 61 5FY C25 H26 SING N N 62 5FY C26 H27 SING N N 63 # # 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 5FY SMILES ACDLabs 12.01 "Cc1cc(O)ccc1C3=C(c2c(cc(cc2)O)C)C4S(C3CC4S(=O)(=O)Oc5ccc(O)cc5)=O" 5FY InChI InChI 1.03 "InChI=1S/C26H24O7S2/c1-14-11-17(28)5-9-20(14)24-22-13-23(35(31,32)33-19-7-3-16(27)4-8-19)26(34(22)30)25(24)21-10-6-18(29)12-15(21)2/h3-12,22-23,26-29H,13H2,1-2H3/t22-,23-,26+,34-/m0/s1" 5FY InChIKey InChI 1.03 OPCKKNFHHLJWEA-OWYAIFFKSA-N 5FY SMILES_CANONICAL CACTVS 3.385 "Cc1cc(O)ccc1C2=C([C@H]3[C@H](C[C@@H]2[S@@]3=O)[S](=O)(=O)Oc4ccc(O)cc4)c5ccc(O)cc5C" 5FY SMILES CACTVS 3.385 "Cc1cc(O)ccc1C2=C([CH]3[CH](C[CH]2[S]3=O)[S](=O)(=O)Oc4ccc(O)cc4)c5ccc(O)cc5C" 5FY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1C2=C([C@H]3[C@H](C[C@@H]2S3=O)S(=O)(=O)Oc4ccc(cc4)O)c5ccc(cc5C)O)O" 5FY SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(ccc1C2=C(C3C(CC2S3=O)S(=O)(=O)Oc4ccc(cc4)O)c5ccc(cc5C)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 5FY "SYSTEMATIC NAME" ACDLabs 12.01 "4-hydroxyphenyl (1S,2S,4S,7S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate 7-oxide" 5FY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(4-hydroxyphenyl) (1S,4S,5S)-2,3-bis(2-methyl-4-oxidanyl-phenyl)-7-oxidanylidene-7$l^{4}-thiabicyclo[2.2.1]hept-2-ene-5-sulfonate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5FY "Create component" 2015-09-22 RCSB 5FY "Initial release" 2016-05-04 RCSB 5FY "Other modification" 2020-06-27 RCSB ##