data_B9Z # _chem_comp.id B9Z _chem_comp.name "(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-28 _chem_comp.pdbx_modified_date 2018-05-11 _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 422.493 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B9Z _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 6ELA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 B9Z C4 C1 C 0 1 Y N N 14.287 6.093 34.736 -7.720 0.106 0.058 C4 B9Z 1 B9Z C5 C2 C 0 1 Y N N 14.505 7.349 35.285 -7.049 -0.804 0.864 C5 B9Z 2 B9Z C6 C3 C 0 1 Y N N 13.471 8.269 35.381 -5.676 -0.744 0.978 C6 B9Z 3 B9Z C8 C4 C 0 1 Y N N 11.333 10.201 35.507 -2.809 -0.614 1.214 C8 B9Z 4 B9Z C10 C5 C 0 1 Y N N 9.044 10.813 35.212 -0.726 0.420 0.627 C10 B9Z 5 B9Z C20 C6 C 0 1 Y N N 4.034 10.809 34.288 3.357 -1.884 -1.480 C20 B9Z 6 B9Z C21 C7 C 0 1 Y N N 5.256 11.462 34.271 2.930 -0.970 -0.538 C21 B9Z 7 B9Z C22 C8 C 0 1 N N S 5.624 12.443 33.138 3.928 -0.304 0.374 C22 B9Z 8 B9Z C1 C9 C 0 1 Y N N 12.206 7.925 34.930 -4.962 0.231 0.283 C1 B9Z 9 B9Z C12 C10 C 0 1 Y N N 9.775 8.596 34.630 -2.772 1.274 -0.291 C12 B9Z 10 B9Z C19 C11 C 0 1 Y N N 3.717 9.931 35.313 2.442 -2.496 -2.317 C19 B9Z 11 B9Z C23 C12 C 0 1 N N N 6.757 11.904 32.267 4.647 -1.352 1.184 C23 B9Z 12 B9Z C3 C13 C 0 1 Y N N 13.026 5.753 34.286 -7.012 1.079 -0.635 C3 B9Z 13 B9Z C2 C14 C 0 1 Y N N 11.991 6.671 34.380 -5.639 1.143 -0.525 C2 B9Z 14 B9Z C11 C15 C 0 1 Y N N 8.763 9.543 34.731 -1.398 1.327 -0.186 C11 B9Z 15 B9Z C15 C16 C 0 1 N N N 16.442 5.403 35.442 -9.699 1.008 -0.903 C15 B9Z 16 B9Z C16 C17 C 0 1 Y N N 6.145 11.234 35.314 1.578 -0.665 -0.431 C16 B9Z 17 B9Z C17 C18 C 0 1 Y N N 5.830 10.356 36.343 0.661 -1.281 -1.274 C17 B9Z 18 B9Z C18 C19 C 0 1 Y N N 4.610 9.703 36.346 1.096 -2.199 -2.211 C18 B9Z 19 B9Z C26 C20 C 0 1 N N N 4.416 12.736 32.238 4.942 0.477 -0.464 C26 B9Z 20 B9Z C27 C21 C 0 1 N N N 3.433 13.714 32.887 5.879 1.254 0.462 C27 B9Z 21 B9Z C28 C22 C 0 1 N N N 2.213 13.976 32.004 6.878 2.023 -0.363 C28 B9Z 22 B9Z C7 C23 C 0 1 Y N N 11.064 8.931 35.026 -3.485 0.298 0.404 C7 B9Z 23 B9Z C9 C24 C 0 1 Y N N 10.325 11.141 35.604 -1.437 -0.550 1.325 C9 B9Z 24 B9Z O14 O1 O 0 1 N N N 15.322 5.156 34.630 -9.073 0.042 -0.057 O14 B9Z 25 B9Z O24 O2 O 0 1 N N N 7.713 12.652 31.910 5.588 -0.987 2.069 O24 B9Z 26 B9Z O25 O3 O 0 1 N N N 6.729 10.712 31.897 4.376 -2.520 1.036 O25 B9Z 27 B9Z O29 O4 O 0 1 N N N 1.407 14.897 32.301 7.806 2.782 0.241 O29 B9Z 28 B9Z O30 O5 O 0 1 N N N 2.017 13.268 30.981 6.844 1.957 -1.569 O30 B9Z 29 B9Z S13 S1 S 0 1 N N N 7.748 12.076 35.345 1.028 0.500 0.771 S13 B9Z 30 B9Z H1 H1 H 0 1 N N N 15.490 7.613 35.641 -7.603 -1.559 1.402 H1 B9Z 31 B9Z H2 H2 H 0 1 N N N 13.650 9.246 35.804 -5.155 -1.452 1.605 H2 B9Z 32 B9Z H3 H3 H 0 1 N N N 12.338 10.459 35.808 -3.361 -1.368 1.756 H3 B9Z 33 B9Z H4 H4 H 0 1 N N N 3.322 10.986 33.495 4.408 -2.118 -1.566 H4 B9Z 34 B9Z H5 H5 H 0 1 N N N 5.954 13.388 33.594 3.408 0.380 1.044 H5 B9Z 35 B9Z H6 H6 H 0 1 N N N 9.562 7.609 34.247 -3.293 1.978 -0.922 H6 B9Z 36 B9Z H7 H7 H 0 1 N N N 2.765 9.421 35.306 2.780 -3.207 -3.057 H7 B9Z 37 B9Z H8 H8 H 0 1 N N N 12.847 4.776 33.863 -7.537 1.785 -1.261 H8 B9Z 38 B9Z H9 H9 H 0 1 N N N 11.007 6.406 34.021 -5.088 1.900 -1.064 H9 B9Z 39 B9Z H10 H10 H 0 1 N N N 7.756 9.290 34.434 -0.845 2.083 -0.724 H10 B9Z 40 B9Z H11 H11 H 0 1 N N N 17.192 4.614 35.284 -9.484 2.010 -0.530 H11 B9Z 41 B9Z H12 H12 H 0 1 N N N 16.877 6.379 35.180 -9.314 0.908 -1.917 H12 B9Z 42 B9Z H13 H13 H 0 1 N N N 16.135 5.410 36.498 -10.777 0.845 -0.905 H13 B9Z 43 B9Z H14 H14 H 0 1 N N N 6.537 10.183 37.141 -0.390 -1.047 -1.194 H14 B9Z 44 B9Z H15 H15 H 0 1 N N N 4.357 9.023 37.146 0.384 -2.678 -2.866 H15 B9Z 45 B9Z H16 H16 H 0 1 N N N 3.891 11.792 32.031 5.524 -0.217 -1.071 H16 B9Z 46 B9Z H17 H17 H 0 1 N N N 4.775 13.170 31.293 4.415 1.175 -1.116 H17 B9Z 47 B9Z H18 H18 H 0 1 N N N 3.950 14.668 33.069 5.298 1.949 1.069 H18 B9Z 48 B9Z H19 H19 H 0 1 N N N 3.094 13.292 33.845 6.406 0.557 1.114 H19 B9Z 49 B9Z H20 H20 H 0 1 N N N 10.539 12.129 35.985 -0.913 -1.253 1.956 H20 B9Z 50 B9Z H21 H21 H 0 1 N N N 8.318 12.157 31.369 6.021 -1.695 2.565 H21 B9Z 51 B9Z H22 H22 H 0 1 N N N 0.709 14.928 31.657 8.425 3.257 -0.330 H22 B9Z 52 # 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 B9Z O30 C28 DOUB N N 1 B9Z O25 C23 DOUB N N 2 B9Z O24 C23 SING N N 3 B9Z C28 O29 SING N N 4 B9Z C28 C27 SING N N 5 B9Z C26 C27 SING N N 6 B9Z C26 C22 SING N N 7 B9Z C23 C22 SING N N 8 B9Z C22 C21 SING N N 9 B9Z C21 C20 DOUB Y N 10 B9Z C21 C16 SING Y N 11 B9Z C3 C2 DOUB Y N 12 B9Z C3 C4 SING Y N 13 B9Z C20 C19 SING Y N 14 B9Z C2 C1 SING Y N 15 B9Z O14 C4 SING N N 16 B9Z O14 C15 SING N N 17 B9Z C12 C11 DOUB Y N 18 B9Z C12 C7 SING Y N 19 B9Z C11 C10 SING Y N 20 B9Z C4 C5 DOUB Y N 21 B9Z C1 C7 SING N N 22 B9Z C1 C6 DOUB Y N 23 B9Z C7 C8 DOUB Y N 24 B9Z C10 S13 SING N N 25 B9Z C10 C9 DOUB Y N 26 B9Z C5 C6 SING Y N 27 B9Z C19 C18 DOUB Y N 28 B9Z C16 S13 SING N N 29 B9Z C16 C17 DOUB Y N 30 B9Z C8 C9 SING Y N 31 B9Z C17 C18 SING Y N 32 B9Z C5 H1 SING N N 33 B9Z C6 H2 SING N N 34 B9Z C8 H3 SING N N 35 B9Z C20 H4 SING N N 36 B9Z C22 H5 SING N N 37 B9Z C12 H6 SING N N 38 B9Z C19 H7 SING N N 39 B9Z C3 H8 SING N N 40 B9Z C2 H9 SING N N 41 B9Z C11 H10 SING N N 42 B9Z C15 H11 SING N N 43 B9Z C15 H12 SING N N 44 B9Z C15 H13 SING N N 45 B9Z C17 H14 SING N N 46 B9Z C18 H15 SING N N 47 B9Z C26 H16 SING N N 48 B9Z C26 H17 SING N N 49 B9Z C27 H18 SING N N 50 B9Z C27 H19 SING N N 51 B9Z C9 H20 SING N N 52 B9Z O24 H21 SING N N 53 B9Z O29 H22 SING N N 54 # 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 B9Z InChI InChI 1.03 "InChI=1S/C24H22O5S/c1-29-18-10-6-16(7-11-18)17-8-12-19(13-9-17)30-22-5-3-2-4-20(22)21(24(27)28)14-15-23(25)26/h2-13,21H,14-15H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1" B9Z InChIKey InChI 1.03 KSEPBMMZVPGILK-NRFANRHFSA-N B9Z SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2ccc(Sc3ccccc3[C@H](CCC(O)=O)C(O)=O)cc2" B9Z SMILES CACTVS 3.385 "COc1ccc(cc1)c2ccc(Sc3ccccc3[CH](CCC(O)=O)C(O)=O)cc2" B9Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)c2ccc(cc2)Sc3ccccc3[C@H](CCC(=O)O)C(=O)O" B9Z SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)c2ccc(cc2)Sc3ccccc3C(CCC(=O)O)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 B9Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B9Z "Create component" 2017-09-28 EBI B9Z "Initial release" 2018-05-16 RCSB #