data_7FO # _chem_comp.id 7FO _chem_comp.name "4-iodophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H19 I O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-18 _chem_comp.pdbx_modified_date 2017-01-13 _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 562.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7FO _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 5TMV _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 7FO C01 C1 C 0 1 N N N 11.056 7.235 33.117 -3.309 -0.989 0.382 C01 7FO 1 7FO C02 C2 C 0 1 N N S 11.491 8.289 32.095 -2.827 -2.409 0.690 C02 7FO 2 7FO C03 C3 C 0 1 N N N 11.534 7.774 30.668 -1.325 -2.253 1.082 C03 7FO 3 7FO C04 C4 C 0 1 N N R 12.592 6.669 30.812 -0.677 -1.867 -0.274 C04 7FO 4 7FO C05 C5 C 0 1 N N N 12.170 6.453 33.161 -2.743 -0.652 -0.803 C05 7FO 5 7FO C06 C6 C 0 1 N N S 13.114 7.085 32.180 -1.909 -1.863 -1.231 C06 7FO 6 7FO O01 O1 O 0 1 N N N 12.834 8.413 32.282 -2.708 -2.957 -0.666 O01 7FO 7 7FO C07 C7 C 0 1 Y N N 12.511 5.247 33.648 -2.903 0.618 -1.533 C07 7FO 8 7FO C08 C8 C 0 1 Y N N 9.761 7.075 33.430 -4.209 -0.160 1.203 C08 7FO 9 7FO C09 C9 C 0 1 Y N N 8.802 7.517 32.630 -3.803 0.277 2.467 C09 7FO 10 7FO C10 C10 C 0 1 Y N N 7.511 7.416 32.883 -4.648 1.052 3.230 C10 7FO 11 7FO C11 C11 C 0 1 Y N N 7.111 6.836 33.981 -5.902 1.400 2.746 C11 7FO 12 7FO C12 C12 C 0 1 Y N N 8.036 6.383 34.802 -6.311 0.968 1.491 C12 7FO 13 7FO C13 C13 C 0 1 Y N N 9.318 6.520 34.538 -5.471 0.197 0.718 C13 7FO 14 7FO C14 C14 C 0 1 Y N N 13.607 5.112 34.389 -2.422 1.809 -0.982 C14 7FO 15 7FO C15 C15 C 0 1 Y N N 14.008 3.955 34.882 -2.574 2.994 -1.669 C15 7FO 16 7FO C16 C16 C 0 1 Y N N 13.335 2.847 34.669 -3.204 3.006 -2.907 C16 7FO 17 7FO C17 C17 C 0 1 Y N N 12.254 2.950 33.926 -3.683 1.825 -3.459 C17 7FO 18 7FO C18 C18 C 0 1 Y N N 11.854 4.111 33.434 -3.530 0.634 -2.783 C18 7FO 19 7FO O02 O2 O 0 1 N N N 13.705 1.671 35.145 -3.352 4.177 -3.580 O02 7FO 20 7FO O03 O3 O 0 1 N N N 5.834 6.726 34.254 -6.733 2.164 3.503 O03 7FO 21 7FO C19 C19 C 0 1 Y N N 16.309 5.855 30.369 2.387 -2.075 0.376 C19 7FO 22 7FO C20 C20 C 0 1 Y N N 16.982 5.808 31.501 2.047 -0.948 1.110 C20 7FO 23 7FO C21 C21 C 0 1 Y N N 18.262 6.151 31.574 2.901 0.137 1.142 C21 7FO 24 7FO C22 C22 C 0 1 Y N N 18.896 6.588 30.492 4.094 0.101 0.443 C22 7FO 25 7FO C23 C23 C 0 1 Y N N 18.231 6.663 29.357 4.435 -1.022 -0.289 C23 7FO 26 7FO C24 C24 C 0 1 Y N N 16.962 6.301 29.321 3.584 -2.110 -0.324 C24 7FO 27 7FO I01 I1 I 0 1 N N N 20.932 7.164 30.554 5.387 1.749 0.494 I01 7FO 28 7FO S01 S1 S 0 1 N N N 13.894 6.602 29.713 0.539 -3.111 -0.789 S01 7FO 29 7FO O05 O4 O 0 1 N N N 14.624 7.776 29.593 -0.041 -4.408 -0.781 O05 7FO 30 7FO O06 O5 O 0 1 N N N 13.694 5.916 28.558 1.283 -2.648 -1.907 O06 7FO 31 7FO O04 O6 O 0 1 N N N 15.000 5.526 30.257 1.551 -3.146 0.348 O04 7FO 32 7FO H2 H2 H 0 1 N N N 10.916 9.222 32.188 -3.448 -2.979 1.382 H2 7FO 33 7FO H3 H3 H 0 1 N N N 11.853 8.555 29.962 -1.194 -1.457 1.816 H3 7FO 34 7FO H4 H4 H 0 1 N N N 10.562 7.369 30.351 -0.919 -3.194 1.454 H4 7FO 35 7FO H5 H5 H 0 1 N N N 12.117 5.678 30.856 -0.221 -0.878 -0.221 H5 7FO 36 7FO H7 H7 H 0 1 N N N 14.164 6.802 32.343 -1.681 -1.939 -2.294 H7 7FO 37 7FO H8 H8 H 0 1 N N N 9.097 7.993 31.707 -2.827 0.007 2.844 H8 7FO 38 7FO H9 H9 H 0 1 N N N 6.789 7.812 32.184 -4.334 1.390 4.207 H9 7FO 39 7FO H10 H10 H 0 1 N N N 7.735 5.887 35.713 -7.288 1.240 1.119 H10 7FO 40 7FO H11 H11 H 0 1 N N N 10.036 6.162 35.261 -5.788 -0.135 -0.260 H11 7FO 41 7FO H12 H12 H 0 1 N N N 14.198 5.992 34.598 -1.933 1.801 -0.019 H12 7FO 42 7FO H13 H13 H 0 1 N N N 14.910 3.918 35.474 -2.203 3.915 -1.243 H13 7FO 43 7FO H14 H14 H 0 1 N N N 11.677 2.062 33.712 -4.172 1.839 -4.422 H14 7FO 44 7FO H15 H15 H 0 1 N N N 10.957 4.137 32.834 -3.899 -0.284 -3.215 H15 7FO 45 7FO H16 H16 H 0 1 N N N 14.499 1.772 35.657 -2.616 4.386 -4.172 H16 7FO 46 7FO H17 H17 H 0 1 N N N 5.725 6.281 35.086 -6.631 3.115 3.360 H17 7FO 47 7FO H18 H18 H 0 1 N N N 16.476 5.480 32.397 1.116 -0.919 1.656 H18 7FO 48 7FO H19 H19 H 0 1 N N N 18.788 6.075 32.514 2.637 1.015 1.714 H19 7FO 49 7FO H20 H20 H 0 1 N N N 18.721 7.018 28.462 5.367 -1.048 -0.835 H20 7FO 50 7FO H21 H21 H 0 1 N N N 16.434 6.376 28.382 3.851 -2.986 -0.895 H21 7FO 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 7FO O06 S01 DOUB N N 1 7FO C24 C23 DOUB Y N 2 7FO C24 C19 SING Y N 3 7FO C23 C22 SING Y N 4 7FO O05 S01 DOUB N N 5 7FO S01 O04 SING N N 6 7FO S01 C04 SING N N 7 7FO O04 C19 SING N N 8 7FO C19 C20 DOUB Y N 9 7FO C22 I01 SING N N 10 7FO C22 C21 DOUB Y N 11 7FO C03 C04 SING N N 12 7FO C03 C02 SING N N 13 7FO C04 C06 SING N N 14 7FO C20 C21 SING Y N 15 7FO C02 O01 SING N N 16 7FO C02 C01 SING N N 17 7FO C06 O01 SING N N 18 7FO C06 C05 SING N N 19 7FO C09 C10 DOUB Y N 20 7FO C09 C08 SING Y N 21 7FO C10 C11 SING Y N 22 7FO C01 C05 DOUB N N 23 7FO C01 C08 SING N N 24 7FO C05 C07 SING N N 25 7FO C08 C13 DOUB Y N 26 7FO C18 C07 DOUB Y N 27 7FO C18 C17 SING Y N 28 7FO C07 C14 SING Y N 29 7FO C17 C16 DOUB Y N 30 7FO C11 O03 SING N N 31 7FO C11 C12 DOUB Y N 32 7FO C14 C15 DOUB Y N 33 7FO C13 C12 SING Y N 34 7FO C16 C15 SING Y N 35 7FO C16 O02 SING N N 36 7FO C02 H2 SING N N 37 7FO C03 H3 SING N N 38 7FO C03 H4 SING N N 39 7FO C04 H5 SING N N 40 7FO C06 H7 SING N N 41 7FO C09 H8 SING N N 42 7FO C10 H9 SING N N 43 7FO C12 H10 SING N N 44 7FO C13 H11 SING N N 45 7FO C14 H12 SING N N 46 7FO C15 H13 SING N N 47 7FO C17 H14 SING N N 48 7FO C18 H15 SING N N 49 7FO O02 H16 SING N N 50 7FO O03 H17 SING N N 51 7FO C20 H18 SING N N 52 7FO C21 H19 SING N N 53 7FO C23 H20 SING N N 54 7FO C24 H21 SING N N 55 # 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 7FO SMILES ACDLabs 12.01 "C2(=C(c1ccc(O)cc1)C3C(CC2O3)S(Oc4ccc(I)cc4)(=O)=O)c5ccc(cc5)O" 7FO InChI InChI 1.03 "InChI=1S/C24H19IO6S/c25-16-5-11-19(12-6-16)31-32(28,29)21-13-20-22(14-1-7-17(26)8-2-14)23(24(21)30-20)15-3-9-18(27)10-4-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1" 7FO InChIKey InChI 1.03 FWEJGVBPHYGBQX-YZUZCNPQSA-N 7FO SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(I)cc4)c5ccc(O)cc5" 7FO SMILES CACTVS 3.385 "Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(I)cc4)c5ccc(O)cc5" 7FO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)I)c5ccc(cc5)O)O" 7FO SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)I)c5ccc(cc5)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 7FO "SYSTEMATIC NAME" ACDLabs 12.01 "4-iodophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate" 7FO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-iodophenyl) (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-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 7FO "Create component" 2016-10-18 RCSB 7FO "Other modification" 2016-10-21 RCSB 7FO "Initial release" 2017-01-18 RCSB #