data_7JY # _chem_comp.id 7JY _chem_comp.name "7-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H31 Cl O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-02 _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 599.091 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7JY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5TM7 _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 7JY C01 C1 C 0 1 N N N 11.328 6.289 33.294 -2.270 -2.167 1.036 C01 7JY 1 7JY C02 C2 C 0 1 N N S 11.857 7.491 32.510 -3.551 -1.927 1.841 C02 7JY 2 7JY C03 C3 C 0 1 N N N 12.031 7.086 31.042 -4.374 -0.903 1.000 C03 7JY 3 7JY C04 C4 C 0 1 N N R 13.183 6.057 31.173 -3.528 0.390 1.149 C04 7JY 4 7JY C05 C5 C 0 1 N N N 12.403 5.469 33.398 -1.531 -1.038 1.167 C05 7JY 5 7JY C06 C6 C 0 1 N N S 13.504 6.226 32.667 -2.352 -0.097 2.053 C06 7JY 6 7JY O01 O1 O 0 1 N N N 13.198 7.574 32.912 -3.041 -1.066 2.914 O01 7JY 7 7JY C07 C7 C 0 1 Y N N 10.044 6.240 33.718 -1.911 -3.379 0.280 C07 7JY 8 7JY C08 C8 C 0 1 Y N N 12.655 4.251 33.924 -0.207 -0.771 0.578 C08 7JY 9 7JY C09 C9 C 0 1 Y N N 9.059 6.809 32.988 -0.816 -4.153 0.674 C09 7JY 10 7JY C10 C10 C 0 1 Y N N 7.776 6.793 33.382 -0.485 -5.287 -0.036 C10 7JY 11 7JY C11 C11 C 0 1 Y N N 7.409 6.214 34.538 -1.237 -5.660 -1.143 C11 7JY 12 7JY C12 C12 C 0 1 Y N N 8.380 5.651 35.277 -2.326 -4.894 -1.538 C12 7JY 13 7JY C13 C13 C 0 1 Y N N 9.663 5.667 34.878 -2.669 -3.763 -0.831 C13 7JY 14 7JY C14 C14 C 0 1 Y N N 13.715 4.049 34.732 -0.060 -0.688 -0.810 C14 7JY 15 7JY C15 C15 C 0 1 Y N N 14.000 2.843 35.245 1.180 -0.438 -1.356 C15 7JY 16 7JY C16 C16 C 0 1 Y N N 13.263 1.749 34.982 2.283 -0.269 -0.530 C16 7JY 17 7JY C18 C17 C 0 1 Y N N 12.213 1.941 34.157 2.143 -0.350 0.850 C18 7JY 18 7JY C19 C18 C 0 1 Y N N 11.926 3.151 33.644 0.906 -0.593 1.405 C19 7JY 19 7JY O02 O2 O 0 1 N N N 6.112 6.193 34.948 -0.907 -6.778 -1.840 O02 7JY 20 7JY O03 O3 O 0 1 N N N 13.640 0.557 35.551 3.504 -0.023 -1.073 O03 7JY 21 7JY C25 C19 C 0 1 Y N N 17.034 5.308 30.499 -5.430 2.567 -0.074 C25 7JY 22 7JY C26 C20 C 0 1 Y N N 17.718 4.880 31.578 -5.078 1.865 -1.217 C26 7JY 23 7JY C27 C21 C 0 1 Y N N 19.031 5.111 31.729 -4.813 2.547 -2.391 C27 7JY 24 7JY C28 C22 C 0 1 Y N N 19.713 5.782 30.789 -4.898 3.928 -2.424 C28 7JY 25 7JY C29 C23 C 0 1 Y N N 19.059 6.219 29.703 -5.248 4.628 -1.285 C29 7JY 26 7JY C30 C24 C 0 1 Y N N 17.747 5.972 29.562 -5.514 3.952 -0.111 C30 7JY 27 7JY CL1 CL1 CL 0 0 N N N 19.835 4.537 33.142 -4.373 1.670 -3.823 CL1 7JY 28 7JY S01 S1 S 0 1 N N N 14.621 6.334 30.175 -4.480 1.696 1.972 S01 7JY 29 7JY O07 O4 O 0 1 N N N 15.499 7.361 30.744 -5.021 1.222 3.198 O07 7JY 30 7JY O08 O5 O 0 1 N N N 14.446 6.197 28.732 -3.787 2.935 1.907 O08 7JY 31 7JY O04 O6 O 0 1 N N N 15.689 5.046 30.377 -5.696 1.900 1.079 O04 7JY 32 7JY C17 C26 C 0 1 N N N 14.318 -0.393 34.772 4.597 0.141 -0.167 C17 7JY 33 7JY C20 C27 C 0 1 N N N 15.481 -0.945 35.599 5.879 0.408 -0.956 C20 7JY 34 7JY C21 C28 C 0 1 N N N 16.039 -2.262 35.034 7.049 0.584 0.014 C21 7JY 35 7JY C22 C29 C 0 1 N N N 17.448 -2.561 35.577 8.332 0.851 -0.776 C22 7JY 36 7JY C23 C30 C 0 1 N N N 17.698 -4.069 35.735 9.501 1.026 0.195 C23 7JY 37 7JY H1 H1 H 0 1 N N N 11.258 8.403 32.646 -4.089 -2.823 2.150 H1 7JY 38 7JY H2 H2 H 0 1 N N N 11.118 6.626 30.636 -4.431 -1.212 -0.044 H2 7JY 39 7JY H3 H3 H 0 1 N N N 12.320 7.942 30.415 -5.371 -0.766 1.419 H3 7JY 40 7JY H4 H4 H 0 1 N N N 12.818 5.040 30.965 -3.160 0.729 0.181 H4 7JY 41 7JY H5 H5 H 0 1 N N N 14.520 5.905 32.938 -1.789 0.689 2.557 H5 7JY 42 7JY H6 H6 H 0 1 N N N 9.313 7.293 32.056 -0.230 -3.863 1.533 H6 7JY 43 7JY H7 H7 H 0 1 N N N 7.024 7.254 32.758 0.361 -5.885 0.267 H7 7JY 44 7JY H8 H8 H 0 1 N N N 8.124 5.175 36.212 -2.908 -5.188 -2.399 H8 7JY 45 7JY H9 H9 H 0 1 N N N 10.412 5.207 35.505 -3.519 -3.170 -1.136 H9 7JY 46 7JY H10 H10 H 0 1 N N N 14.355 4.885 34.974 -0.918 -0.820 -1.453 H10 7JY 47 7JY H11 H11 H 0 1 N N N 14.856 2.746 35.896 1.294 -0.375 -2.428 H11 7JY 48 7JY H12 H12 H 0 1 N N N 11.585 1.100 33.901 3.004 -0.218 1.488 H12 7JY 49 7JY H13 H13 H 0 1 N N N 11.078 3.246 32.982 0.797 -0.652 2.478 H13 7JY 50 7JY H14 H14 H 0 1 N N N 6.050 5.743 35.782 -1.338 -7.583 -1.521 H14 7JY 51 7JY H15 H15 H 0 1 N N N 17.192 4.333 32.347 -5.011 0.788 -1.191 H15 7JY 52 7JY H16 H16 H 0 1 N N N 20.771 5.967 30.905 -4.691 4.459 -3.342 H16 7JY 53 7JY H17 H17 H 0 1 N N N 19.589 6.771 28.940 -5.313 5.706 -1.313 H17 7JY 54 7JY H18 H18 H 0 1 N N N 17.244 6.315 28.670 -5.788 4.500 0.779 H18 7JY 55 7JY H22 H22 H 0 1 N N N 13.633 -1.210 34.501 4.396 0.984 0.495 H22 7JY 56 7JY H23 H23 H 0 1 N N N 14.703 0.081 33.857 4.717 -0.766 0.426 H23 7JY 57 7JY H24 H24 H 0 1 N N N 16.288 -0.198 35.613 6.080 -0.435 -1.618 H24 7JY 58 7JY H25 H25 H 0 1 N N N 15.129 -1.124 36.626 5.759 1.315 -1.549 H25 7JY 59 7JY H26 H26 H 0 1 N N N 15.366 -3.085 35.316 6.848 1.426 0.676 H26 7JY 60 7JY H27 H27 H 0 1 N N N 16.088 -2.188 33.938 7.169 -0.323 0.607 H27 7JY 61 7JY H28 H28 H 0 1 N N N 18.192 -2.149 34.879 8.533 0.008 -1.438 H28 7JY 62 7JY H29 H29 H 0 1 N N N 17.560 -2.078 36.559 8.212 1.758 -1.368 H29 7JY 63 7JY H30 H30 H 0 1 N N N 18.744 -4.409 35.744 9.300 1.869 0.857 H30 7JY 64 7JY H31 H31 H 0 1 N N N 17.135 -4.594 36.520 9.621 0.119 0.787 H31 7JY 65 7JY C1 C31 C 0 1 N N N ? ? ? 10.784 1.293 -0.595 C1 7JY 66 7JY C2 C32 C 0 1 N N N ? ? ? 11.936 1.467 0.361 C2 7JY 67 7JY O1 O7 O 0 1 N N N ? ? ? 11.750 1.385 1.552 O1 7JY 68 7JY O2 O8 O 0 1 N N N ? ? ? 13.168 1.712 -0.111 O2 7JY 69 7JY H32 H32 H 0 1 N N N ? ? ? 10.985 0.451 -1.257 H32 7JY 70 7JY H33 H33 H 0 1 N N N ? ? ? 10.664 2.200 -1.188 H33 7JY 71 7JY H34 H34 H 0 1 N N N ? ? ? 13.875 1.815 0.541 H34 7JY 72 # 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 7JY C01 C02 SING N N 1 7JY C01 C05 DOUB N N 2 7JY C01 C07 SING N N 3 7JY C02 C03 SING N N 4 7JY C02 O01 SING N N 5 7JY C03 C04 SING N N 6 7JY C04 C06 SING N N 7 7JY C04 S01 SING N N 8 7JY C05 C06 SING N N 9 7JY C05 C08 SING N N 10 7JY C06 O01 SING N N 11 7JY C07 C09 DOUB Y N 12 7JY C07 C13 SING Y N 13 7JY C08 C14 DOUB Y N 14 7JY C08 C19 SING Y N 15 7JY C09 C10 SING Y N 16 7JY C10 C11 DOUB Y N 17 7JY C11 C12 SING Y N 18 7JY C11 O02 SING N N 19 7JY C12 C13 DOUB Y N 20 7JY C14 C15 SING Y N 21 7JY C15 C16 DOUB Y N 22 7JY C16 C18 SING Y N 23 7JY C16 O03 SING N N 24 7JY C18 C19 DOUB Y N 25 7JY O03 C17 SING N N 26 7JY C25 C26 DOUB Y N 27 7JY C25 C30 SING Y N 28 7JY C25 O04 SING N N 29 7JY C26 C27 SING Y N 30 7JY C27 C28 DOUB Y N 31 7JY C28 C29 SING Y N 32 7JY C29 C30 DOUB Y N 33 7JY S01 O07 DOUB N N 34 7JY S01 O08 DOUB N N 35 7JY S01 O04 SING N N 36 7JY C17 C20 SING N N 37 7JY C20 C21 SING N N 38 7JY C21 C22 SING N N 39 7JY C22 C23 SING N N 40 7JY C27 CL1 SING N N 41 7JY C02 H1 SING N N 42 7JY C03 H2 SING N N 43 7JY C03 H3 SING N N 44 7JY C04 H4 SING N N 45 7JY C06 H5 SING N N 46 7JY C09 H6 SING N N 47 7JY C10 H7 SING N N 48 7JY C12 H8 SING N N 49 7JY C13 H9 SING N N 50 7JY C14 H10 SING N N 51 7JY C15 H11 SING N N 52 7JY C18 H12 SING N N 53 7JY C19 H13 SING N N 54 7JY O02 H14 SING N N 55 7JY C26 H15 SING N N 56 7JY C28 H16 SING N N 57 7JY C29 H17 SING N N 58 7JY C30 H18 SING N N 59 7JY C17 H22 SING N N 60 7JY C17 H23 SING N N 61 7JY C20 H24 SING N N 62 7JY C20 H25 SING N N 63 7JY C21 H26 SING N N 64 7JY C21 H27 SING N N 65 7JY C22 H28 SING N N 66 7JY C22 H29 SING N N 67 7JY C23 H30 SING N N 68 7JY C23 H31 SING N N 69 7JY C23 C1 SING N N 70 7JY C1 C2 SING N N 71 7JY C2 O1 DOUB N N 72 7JY C2 O2 SING N N 73 7JY C1 H32 SING N N 74 7JY C1 H33 SING N N 75 7JY O2 H34 SING N N 76 # 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 7JY SMILES ACDLabs 12.01 "C=1(C3CC(C(C=1c2ccc(cc2)OCCCCCCC(=O)O)O3)S(=O)(=O)Oc4cc(ccc4)Cl)c5ccc(cc5)O" 7JY InChI InChI 1.03 "InChI=1S/C31H31ClO8S/c32-22-6-5-7-25(18-22)40-41(36,37)27-19-26-29(20-9-13-23(33)14-10-20)30(31(27)39-26)21-11-15-24(16-12-21)38-17-4-2-1-3-8-28(34)35/h5-7,9-16,18,26-27,31,33H,1-4,8,17,19H2,(H,34,35)/t26-,27+,31+/m0/s1" 7JY InChIKey InChI 1.03 PNGZUHNZQOIDIO-SWFBWHSRSA-N 7JY SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5" 7JY SMILES CACTVS 3.385 "OC(=O)CCCCCCOc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5" 7JY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)OCCCCCCC(=O)O)c5ccc(cc5)O" 7JY SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCCCCCC(=O)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 7JY "SYSTEMATIC NAME" ACDLabs 12.01 "7-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid" 7JY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[4-[(1~{S},4~{S},6~{R})-6-(3-chloranylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy]heptanoic 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 7JY "Create component" 2016-11-02 RCSB 7JY "Initial release" 2017-01-18 RCSB #