data_OB6 # _chem_comp.id OB6 _chem_comp.name "(1S,2R,4S)-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 OB6 _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 OB6 C01 C1 C 0 1 Y N N -7.891 -17.588 -34.729 5.416 -0.785 -2.623 C01 OB6 1 OB6 C02 C2 C 0 1 Y N N -8.871 -18.029 -35.529 5.648 -0.902 -1.259 C02 OB6 2 OB6 C03 C3 C 0 1 Y N N -10.163 -18.019 -35.092 4.593 -1.082 -0.391 C03 OB6 3 OB6 C04 C4 C 0 1 Y N N -10.588 -17.567 -33.885 3.287 -1.147 -0.886 C04 OB6 4 OB6 C05 C5 C 0 1 Y N N -9.588 -17.115 -33.105 3.059 -1.028 -2.260 C05 OB6 5 OB6 C06 C6 C 0 1 Y N N -8.266 -17.094 -33.514 4.120 -0.849 -3.120 C06 OB6 6 OB6 C07 C7 C 0 1 N N N -11.935 -17.559 -33.475 2.156 -1.340 0.038 C07 OB6 7 OB6 O01 O1 O 0 1 N N N -6.588 -17.583 -35.175 6.459 -0.602 -3.474 O01 OB6 8 OB6 C08 C8 C 0 1 N N N -13.021 -18.308 -33.818 1.730 -0.482 0.998 C08 OB6 9 OB6 C09 C9 C 0 1 N N S -14.153 -17.758 -32.895 0.530 -1.160 1.665 C09 OB6 10 OB6 C10 C10 C 0 1 N N R -13.745 -18.342 -31.531 -0.623 -1.070 0.618 C10 OB6 11 OB6 C11 C11 C 0 1 N N N -12.652 -17.337 -31.129 -0.136 -2.052 -0.481 C11 OB6 12 OB6 C12 C12 C 0 1 N N S -12.485 -16.565 -32.441 1.216 -2.547 0.105 C12 OB6 13 OB6 C13 C13 C 0 1 Y N N -13.226 -19.458 -34.544 2.304 0.833 1.331 C13 OB6 14 OB6 C14 C14 C 0 1 Y N N -12.405 -20.546 -34.378 2.257 1.875 0.399 C14 OB6 15 OB6 C15 C15 C 0 1 Y N N -12.656 -21.743 -34.991 2.796 3.103 0.715 C15 OB6 16 OB6 C16 C16 C 0 1 Y N N -13.766 -21.896 -35.789 3.385 3.307 1.956 C16 OB6 17 OB6 C17 C17 C 0 1 Y N N -14.568 -20.862 -35.948 3.434 2.276 2.885 C17 OB6 18 OB6 C18 C18 C 0 1 Y N N -14.320 -19.664 -35.329 2.893 1.046 2.580 C18 OB6 19 OB6 O02 O2 O 0 1 N N N -13.997 -23.095 -36.398 3.915 4.520 2.263 O02 OB6 20 OB6 O03 O3 O 0 1 N N N -13.858 -16.403 -32.778 0.912 -2.571 1.544 O03 OB6 21 OB6 S01 S1 S 0 1 N N N -15.031 -18.399 -30.353 -2.194 -1.627 1.333 S01 OB6 22 OB6 N01 N1 N 0 1 N N N -16.159 -19.508 -30.963 -3.287 -1.478 0.098 N01 OB6 23 OB6 C19 C19 C 0 1 Y N N -15.806 -20.685 -31.337 -3.631 -0.212 -0.383 C19 OB6 24 OB6 C20 C20 C 0 1 N N N -17.603 -19.091 -31.064 -3.893 -2.675 -0.492 C20 OB6 25 OB6 C21 C21 C 0 1 N N N -18.511 -20.194 -31.632 -5.241 -2.947 0.180 C21 OB6 26 OB6 C22 C22 C 0 1 Y N N -15.301 -21.585 -30.450 -4.080 -0.062 -1.689 C22 OB6 27 OB6 C23 C23 C 0 1 Y N N -14.929 -22.829 -30.789 -4.418 1.191 -2.161 C23 OB6 28 OB6 C24 C24 C 0 1 Y N N -14.966 -23.228 -32.086 -4.311 2.296 -1.335 C24 OB6 29 OB6 C25 C25 C 0 1 Y N N -15.467 -22.372 -32.994 -3.864 2.149 -0.033 C25 OB6 30 OB6 C26 C26 C 0 1 Y N N -15.841 -21.134 -32.649 -3.529 0.898 0.446 C26 OB6 31 OB6 CL1 CL1 CL 0 0 N N N -14.473 -24.844 -32.513 -4.738 3.869 -1.932 CL1 OB6 32 OB6 O04 O4 O 0 1 N N N -15.727 -17.177 -30.400 -2.154 -3.022 1.600 O04 OB6 33 OB6 O05 O5 O 0 1 N N N -14.559 -19.189 -29.236 -2.649 -0.706 2.315 O05 OB6 34 OB6 H1 H1 H 0 1 N N N -8.638 -18.392 -36.519 6.657 -0.852 -0.877 H1 OB6 35 OB6 H2 H2 H 0 1 N N N -10.914 -18.405 -35.766 4.775 -1.174 0.670 H2 OB6 36 OB6 H3 H3 H 0 1 N N N -9.828 -16.753 -32.116 2.052 -1.078 -2.647 H3 OB6 37 OB6 H4 H4 H 0 1 N N N -7.516 -16.678 -32.858 3.945 -0.757 -4.181 H4 OB6 38 OB6 H5 H5 H 0 1 N N N -6.021 -17.243 -34.493 6.683 0.326 -3.629 H5 OB6 39 OB6 H6 H6 H 0 1 N N N -15.169 -18.027 -33.221 0.293 -0.814 2.672 H6 OB6 40 OB6 H7 H7 H 0 1 N N N -13.330 -19.354 -31.643 -0.713 -0.058 0.223 H7 OB6 41 OB6 H8 H8 H 0 1 N N N -11.721 -17.845 -30.836 -0.835 -2.879 -0.602 H8 OB6 42 OB6 H9 H9 H 0 1 N N N -12.985 -16.681 -30.311 0.018 -1.533 -1.427 H9 OB6 43 OB6 H10 H10 H 0 1 N N N -11.896 -15.641 -32.348 1.603 -3.470 -0.327 H10 OB6 44 OB6 H11 H11 H 0 1 N N N -11.535 -20.454 -33.745 1.800 1.717 -0.566 H11 OB6 45 OB6 H12 H12 H 0 1 N N N -11.979 -22.572 -34.848 2.760 3.908 -0.004 H12 OB6 46 OB6 H13 H13 H 0 1 N N N -15.439 -20.961 -36.579 3.894 2.439 3.849 H13 OB6 47 OB6 H14 H14 H 0 1 N N N -15.019 -18.853 -35.469 2.931 0.244 3.303 H14 OB6 48 OB6 H15 H15 H 0 1 N N N -13.312 -23.709 -36.161 3.290 5.129 2.679 H15 OB6 49 OB6 H16 H16 H 0 1 N N N -17.668 -18.211 -31.721 -4.044 -2.517 -1.559 H16 OB6 50 OB6 H17 H17 H 0 1 N N N -17.962 -18.825 -30.059 -3.233 -3.529 -0.340 H17 OB6 51 OB6 H18 H18 H 0 1 N N N -19.547 -19.828 -31.680 -5.089 -3.105 1.247 H18 OB6 52 OB6 H19 H19 H 0 1 N N N -18.171 -20.465 -32.642 -5.901 -2.093 0.028 H19 OB6 53 OB6 H20 H20 H 0 1 N N N -18.464 -21.079 -30.980 -5.692 -3.837 -0.259 H20 OB6 54 OB6 H21 H21 H 0 1 N N N -15.194 -21.282 -29.419 -4.163 -0.923 -2.334 H21 OB6 55 OB6 H22 H22 H 0 1 N N N -14.598 -23.517 -30.025 -4.767 1.309 -3.176 H22 OB6 56 OB6 H23 H23 H 0 1 N N N -15.570 -22.689 -34.021 -3.785 3.013 0.611 H23 OB6 57 OB6 H24 H24 H 0 1 N N N -16.183 -20.460 -33.421 -3.180 0.784 1.462 H24 OB6 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 OB6 O02 C16 SING N N 1 OB6 C17 C16 DOUB Y N 2 OB6 C17 C18 SING Y N 3 OB6 C16 C15 SING Y N 4 OB6 C02 C03 DOUB Y N 5 OB6 C02 C01 SING Y N 6 OB6 C18 C13 DOUB Y N 7 OB6 O01 C01 SING N N 8 OB6 C03 C04 SING Y N 9 OB6 C15 C14 DOUB Y N 10 OB6 C01 C06 DOUB Y N 11 OB6 C13 C14 SING Y N 12 OB6 C13 C08 SING N N 13 OB6 C04 C07 SING N N 14 OB6 C04 C05 DOUB Y N 15 OB6 C08 C07 DOUB N N 16 OB6 C08 C09 SING N N 17 OB6 C06 C05 SING Y N 18 OB6 C07 C12 SING N N 19 OB6 C25 C26 DOUB Y N 20 OB6 C25 C24 SING Y N 21 OB6 C09 O03 SING N N 22 OB6 C09 C10 SING N N 23 OB6 O03 C12 SING N N 24 OB6 C26 C19 SING Y N 25 OB6 CL1 C24 SING N N 26 OB6 C12 C11 SING N N 27 OB6 C24 C23 DOUB Y N 28 OB6 C21 C20 SING N N 29 OB6 C10 C11 SING N N 30 OB6 C10 S01 SING N N 31 OB6 C19 N01 SING N N 32 OB6 C19 C22 DOUB Y N 33 OB6 C20 N01 SING N N 34 OB6 N01 S01 SING N N 35 OB6 C23 C22 SING Y N 36 OB6 O04 S01 DOUB N N 37 OB6 S01 O05 DOUB N N 38 OB6 C02 H1 SING N N 39 OB6 C03 H2 SING N N 40 OB6 C05 H3 SING N N 41 OB6 C06 H4 SING N N 42 OB6 O01 H5 SING N N 43 OB6 C09 H6 SING N N 44 OB6 C10 H7 SING N N 45 OB6 C11 H8 SING N N 46 OB6 C11 H9 SING N N 47 OB6 C12 H10 SING N N 48 OB6 C14 H11 SING N N 49 OB6 C15 H12 SING N N 50 OB6 C17 H13 SING N N 51 OB6 C18 H14 SING N N 52 OB6 O02 H15 SING N N 53 OB6 C20 H16 SING N N 54 OB6 C20 H17 SING N N 55 OB6 C21 H18 SING N N 56 OB6 C21 H19 SING N N 57 OB6 C21 H20 SING N N 58 OB6 C22 H21 SING N N 59 OB6 C23 H22 SING N N 60 OB6 C25 H23 SING N N 61 OB6 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 OB6 SMILES ACDLabs 12.01 "c1(ccc(cc1)C=2C4CC(C(C=2c3ccc(cc3)O)O4)S(=O)(N(c5ccc(cc5)Cl)CC)=O)O" OB6 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+/m0/s1" OB6 InChIKey InChI 1.03 NQOVQKVPQWLWNF-PPJWLVRDSA-N OB6 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" OB6 SMILES CACTVS 3.385 "CCN(c1ccc(Cl)cc1)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5" OB6 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" OB6 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 OB6 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2R,4S)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide" OB6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1S,4S,5R)-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 OB6 "Create component" 2015-05-28 RCSB OB6 "Initial release" 2016-06-01 RCSB #