data_OB7 # _chem_comp.id OB7 _chem_comp.name "(1R,2S,4R)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 Cl N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-28 _chem_comp.pdbx_modified_date 2016-05-27 _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 497.990 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OB7 _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 5BNU _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 OB7 C01 C1 C 0 1 Y N N -17.709 -25.099 -1.620 -5.552 -2.505 0.423 C01 OB7 1 OB7 C02 C2 C 0 1 Y N N -19.068 -25.330 -1.633 -4.367 -2.724 1.115 C02 OB7 2 OB7 C03 C3 C 0 1 Y N N -19.648 -25.928 -2.709 -3.214 -2.072 0.735 C03 OB7 3 OB7 C04 C4 C 0 1 Y N N -18.944 -26.346 -3.827 -3.238 -1.189 -0.349 C04 OB7 4 OB7 C05 C5 C 0 1 Y N N -17.598 -26.095 -3.783 -4.432 -0.973 -1.042 C05 OB7 5 OB7 C06 C6 C 0 1 Y N N -16.955 -25.479 -2.737 -5.579 -1.633 -0.658 C06 OB7 6 OB7 O01 O1 O 0 1 N N N -17.146 -24.543 -0.504 -6.686 -3.151 0.800 O01 OB7 7 OB7 C07 C7 C 0 1 N N N -19.631 -26.988 -4.882 -2.009 -0.485 -0.755 C07 OB7 8 OB7 C08 C8 C 0 1 N N N -20.896 -26.946 -5.359 -1.779 0.851 -0.707 C08 OB7 9 OB7 C09 C9 C 0 1 N N R -20.931 -27.956 -6.514 -0.357 1.053 -1.240 C09 OB7 10 OB7 C10 C10 C 0 1 N N N -20.186 -27.245 -7.640 0.583 0.523 -0.112 C10 OB7 11 OB7 C11 C11 C 0 1 N N S -18.781 -27.318 -7.086 0.322 -1.006 -0.167 C11 OB7 12 OB7 C12 C12 C 0 1 N N R -18.978 -28.065 -5.767 -0.729 -1.113 -1.313 C12 OB7 13 OB7 C13 C13 C 0 1 Y N N -22.011 -26.196 -5.174 -2.707 1.894 -0.237 C13 OB7 14 OB7 C14 C14 C 0 1 Y N N -21.894 -24.831 -5.075 -3.198 2.850 -1.132 C14 OB7 15 OB7 C15 C15 C 0 1 Y N N -22.957 -24.034 -4.950 -4.066 3.824 -0.688 C15 OB7 16 OB7 C16 C16 C 0 1 Y N N -24.204 -24.576 -4.892 -4.454 3.857 0.645 C16 OB7 17 OB7 C17 C17 C 0 1 Y N N -24.327 -25.894 -5.035 -3.968 2.910 1.538 C17 OB7 18 OB7 C18 C18 C 0 1 Y N N -23.272 -26.700 -5.167 -3.104 1.929 1.102 C18 OB7 19 OB7 O02 O2 O 0 1 N N N -25.327 -23.808 -4.729 -5.310 4.819 1.077 O02 OB7 20 OB7 O03 O3 O 0 1 N N N -20.044 -28.941 -6.082 -0.274 -0.042 -2.213 O03 OB7 21 OB7 S01 S1 S 0 1 N N N -17.676 -28.125 -8.144 1.838 -1.907 -0.587 S01 OB7 22 OB7 N01 N1 N 0 1 N N N -18.054 -29.810 -8.190 2.884 -1.554 0.647 N01 OB7 23 OB7 C19 C19 C 0 1 Y N N -18.948 -30.342 -8.972 3.813 -0.520 0.502 C19 OB7 24 OB7 C20 C20 C 0 1 Y N N -20.064 -30.899 -8.457 3.789 0.564 1.370 C20 OB7 25 OB7 C21 C21 C 0 1 Y N N -21.035 -31.492 -9.185 4.707 1.585 1.224 C21 OB7 26 OB7 C22 C22 C 0 1 Y N N -20.922 -31.547 -10.522 5.651 1.529 0.214 C22 OB7 27 OB7 C23 C23 C 0 1 Y N N -19.818 -31.022 -11.090 5.677 0.451 -0.654 C23 OB7 28 OB7 C24 C24 C 0 1 Y N N -18.868 -30.435 -10.334 4.765 -0.576 -0.508 C24 OB7 29 OB7 CL1 CL1 CL 0 0 N N N -22.169 -32.290 -11.490 6.804 2.814 0.033 CL1 OB7 30 OB7 C25 C25 C 0 1 N N N -17.418 -30.684 -7.145 2.836 -2.326 1.892 C25 OB7 31 OB7 C26 C26 C 0 1 N N N -16.645 -31.941 -7.594 3.866 -3.456 1.831 C26 OB7 32 OB7 O04 O4 O 0 1 N N N -16.417 -28.005 -7.459 1.631 -3.309 -0.480 O04 OB7 33 OB7 O05 O5 O 0 1 N N N -17.929 -27.709 -9.525 2.451 -1.343 -1.738 O05 OB7 34 OB7 H1 H1 H 0 1 N N N -19.673 -25.036 -0.788 -4.350 -3.406 1.952 H1 OB7 35 OB7 H2 H2 H 0 1 N N N -20.716 -26.086 -2.691 -2.294 -2.242 1.274 H2 OB7 36 OB7 H3 H3 H 0 1 N N N -17.001 -26.403 -4.629 -4.455 -0.291 -1.880 H3 OB7 37 OB7 H4 H4 H 0 1 N N N -15.892 -25.292 -2.775 -6.502 -1.467 -1.194 H4 OB7 38 OB7 H5 H5 H 0 1 N N N -17.824 -24.359 0.135 -7.211 -2.672 1.457 H5 OB7 39 OB7 H6 H6 H 0 1 N N N -21.943 -28.290 -6.785 -0.136 2.049 -1.622 H6 OB7 40 OB7 H7 H7 H 0 1 N N N -20.525 -26.206 -7.766 1.625 0.749 -0.339 H7 OB7 41 OB7 H8 H8 H 0 1 N N N -20.279 -27.780 -8.597 0.300 0.932 0.858 H8 OB7 42 OB7 H9 H9 H 0 1 N N N -18.389 -26.308 -6.897 -0.095 -1.364 0.774 H9 OB7 43 OB7 H10 H10 H 0 1 N N N -18.066 -28.515 -5.348 -0.844 -2.102 -1.756 H10 OB7 44 OB7 H11 H11 H 0 1 N N N -20.909 -24.388 -5.099 -2.897 2.825 -2.169 H11 OB7 45 OB7 H12 H12 H 0 1 N N N -22.828 -22.963 -4.895 -4.445 4.563 -1.379 H12 OB7 46 OB7 H13 H13 H 0 1 N N N -25.317 -26.326 -5.044 -4.272 2.940 2.573 H13 OB7 47 OB7 H14 H14 H 0 1 N N N -23.422 -27.765 -5.269 -2.731 1.190 1.796 H14 OB7 48 OB7 H15 H15 H 0 1 N N N -25.077 -22.896 -4.641 -6.243 4.571 1.016 H15 OB7 49 OB7 H16 H16 H 0 1 N N N -20.190 -30.868 -7.385 3.052 0.608 2.159 H16 OB7 50 OB7 H17 H17 H 0 1 N N N -21.897 -31.919 -8.695 4.689 2.428 1.899 H17 OB7 51 OB7 H18 H18 H 0 1 N N N -19.693 -31.072 -12.162 6.414 0.410 -1.442 H18 OB7 52 OB7 H19 H19 H 0 1 N N N -18.003 -30.018 -10.828 4.785 -1.417 -1.185 H19 OB7 53 OB7 H20 H20 H 0 1 N N N -16.712 -30.054 -6.584 3.064 -1.672 2.734 H20 OB7 54 OB7 H21 H21 H 0 1 N N N -18.222 -31.022 -6.474 1.840 -2.748 2.019 H21 OB7 55 OB7 H22 H22 H 0 1 N N N -16.247 -32.462 -6.711 3.639 -4.109 0.989 H22 OB7 56 OB7 H23 H23 H 0 1 N N N -17.323 -32.612 -8.141 4.863 -3.033 1.704 H23 OB7 57 OB7 H24 H24 H 0 1 N N N -15.814 -31.645 -8.251 3.830 -4.030 2.757 H24 OB7 58 # 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 OB7 CL1 C22 SING N N 1 OB7 C23 C22 DOUB Y N 2 OB7 C23 C24 SING Y N 3 OB7 C22 C21 SING Y N 4 OB7 C24 C19 DOUB Y N 5 OB7 O05 S01 DOUB N N 6 OB7 C21 C20 DOUB Y N 7 OB7 C19 C20 SING Y N 8 OB7 C19 N01 SING N N 9 OB7 N01 S01 SING N N 10 OB7 N01 C25 SING N N 11 OB7 S01 O04 DOUB N N 12 OB7 S01 C11 SING N N 13 OB7 C10 C11 SING N N 14 OB7 C10 C09 SING N N 15 OB7 C26 C25 SING N N 16 OB7 C11 C12 SING N N 17 OB7 C09 O03 SING N N 18 OB7 C09 C08 SING N N 19 OB7 O03 C12 SING N N 20 OB7 C12 C07 SING N N 21 OB7 C08 C13 SING N N 22 OB7 C08 C07 DOUB N N 23 OB7 C13 C18 DOUB Y N 24 OB7 C13 C14 SING Y N 25 OB7 C18 C17 SING Y N 26 OB7 C14 C15 DOUB Y N 27 OB7 C17 C16 DOUB Y N 28 OB7 C15 C16 SING Y N 29 OB7 C16 O02 SING N N 30 OB7 C07 C04 SING N N 31 OB7 C04 C05 DOUB Y N 32 OB7 C04 C03 SING Y N 33 OB7 C05 C06 SING Y N 34 OB7 C06 C01 DOUB Y N 35 OB7 C03 C02 DOUB Y N 36 OB7 C02 C01 SING Y N 37 OB7 C01 O01 SING N N 38 OB7 C02 H1 SING N N 39 OB7 C03 H2 SING N N 40 OB7 C05 H3 SING N N 41 OB7 C06 H4 SING N N 42 OB7 O01 H5 SING N N 43 OB7 C09 H6 SING N N 44 OB7 C10 H7 SING N N 45 OB7 C10 H8 SING N N 46 OB7 C11 H9 SING N N 47 OB7 C12 H10 SING N N 48 OB7 C14 H11 SING N N 49 OB7 C15 H12 SING N N 50 OB7 C17 H13 SING N N 51 OB7 C18 H14 SING N N 52 OB7 O02 H15 SING N N 53 OB7 C20 H16 SING N N 54 OB7 C21 H17 SING N N 55 OB7 C23 H18 SING N N 56 OB7 C24 H19 SING N N 57 OB7 C25 H20 SING N N 58 OB7 C25 H21 SING N N 59 OB7 C26 H22 SING N N 60 OB7 C26 H23 SING N N 61 OB7 C26 H24 SING N N 62 # 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 OB7 SMILES ACDLabs 12.01 "c1(O)ccc(cc1)C3=C(c2ccc(cc2)O)C4OC3C(C4)S(=O)(N(CC)c5ccc(cc5)Cl)=O" OB7 InChI InChI 1.03 "InChI=1S/C26H24ClNO5S/c1-2-28(19-9-7-18(27)8-10-19)34(31,32)23-15-22-24(16-3-11-20(29)12-4-16)25(26(23)33-22)17-5-13-21(30)14-6-17/h3-14,22-23,26,29-30H,2,15H2,1H3/t22-,23+,26+/m1/s1" OB7 InChIKey InChI 1.03 NQOVQKVPQWLWNF-UMFSSWHCSA-N OB7 SMILES_CANONICAL CACTVS 3.385 "CCN(c1ccc(Cl)cc1)[S](=O)(=O)[C@H]2C[C@H]3O[C@@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5" OB7 SMILES CACTVS 3.385 "CCN(c1ccc(Cl)cc1)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5" OB7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(c1ccc(cc1)Cl)S(=O)(=O)[C@H]2C[C@@H]3C(=C([C@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O" OB7 SMILES "OpenEye OEToolkits" 1.9.2 "CCN(c1ccc(cc1)Cl)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)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 OB7 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S,4R)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide" OB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,4R,5S)-N-(4-chlorophenyl)-N-ethyl-2,3-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene-5-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OB7 "Create component" 2015-05-28 RCSB OB7 "Initial release" 2016-06-01 RCSB #