data_7J9 # _chem_comp.id 7J9 _chem_comp.name "6-{4-[(1S,4S,6R)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H29 Br O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-01 _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 629.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7J9 _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 5TM6 _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 7J9 C01 C1 C 0 1 N N N 18.074 -2.941 4.413 1.722 3.269 -0.065 C01 7J9 1 7J9 C02 C2 C 0 1 N N S 17.106 -3.905 5.094 3.241 3.332 0.117 C02 7J9 2 7J9 C03 C3 C 0 1 N N N 16.810 -3.401 6.505 3.767 1.946 -0.370 C03 7J9 3 7J9 C04 C4 C 0 1 N N R 18.207 -3.567 7.151 3.244 0.996 0.739 C04 7J9 4 7J9 C05 C5 C 0 1 N N N 19.262 -3.178 5.011 1.265 2.439 0.905 C05 7J9 5 7J9 C06 C6 C 0 1 N N S 18.946 -4.286 6.009 2.500 1.986 1.688 C06 7J9 6 7J9 O01 O1 O 0 1 N N N 17.925 -5.012 5.374 3.348 3.178 1.572 O01 7J9 7 7J9 C07 C7 C 0 1 Y N N 17.724 -2.320 3.271 0.920 3.973 -1.082 C07 7J9 8 7J9 C08 C8 C 0 1 Y N N 20.441 -2.520 5.046 -0.135 2.051 1.154 C08 7J9 9 7J9 C09 C9 C 0 1 Y N N 16.434 -1.996 3.061 0.001 4.952 -0.695 C09 7J9 10 7J9 C10 C10 C 0 1 Y N N 16.034 -1.383 1.940 -0.747 5.607 -1.650 C10 7J9 11 7J9 C11 C11 C 0 1 Y N N 16.908 -1.065 0.974 -0.588 5.295 -2.994 C11 7J9 12 7J9 C12 C12 C 0 1 Y N N 18.200 -1.383 1.168 0.324 4.322 -3.383 C12 7J9 13 7J9 C13 C13 C 0 1 Y N N 18.598 -1.999 2.295 1.080 3.666 -2.436 C13 7J9 14 7J9 C14 C14 C 0 1 Y N N 21.596 -3.208 5.001 -0.769 2.436 2.339 C14 7J9 15 7J9 C15 C15 C 0 1 Y N N 22.790 -2.605 5.039 -2.078 2.072 2.567 C15 7J9 16 7J9 C16 C16 C 0 1 Y N N 22.927 -1.273 5.131 -2.768 1.324 1.622 C16 7J9 17 7J9 C17 C17 C 0 1 Y N N 21.771 -0.576 5.182 -2.143 0.939 0.442 C17 7J9 18 7J9 C18 C18 C 0 1 Y N N 20.572 -1.181 5.143 -0.835 1.303 0.203 C18 7J9 19 7J9 O02 O2 O 0 1 N N N 16.493 -0.445 -0.158 -1.332 5.939 -3.931 O02 7J9 20 7J9 O03 O3 O 0 1 N N N 24.198 -0.754 5.163 -4.059 0.967 1.851 O03 7J9 21 7J9 S01 S1 S 0 1 N N N 18.242 -4.476 8.668 4.619 0.184 1.599 S01 7J9 22 7J9 O07 O4 O 0 1 N N N 18.040 -5.916 8.504 4.136 -0.844 2.454 O07 7J9 23 7J9 O08 O5 O 0 1 N N N 17.701 -3.789 9.833 5.366 -0.562 0.502 O08 7J9 24 7J9 O04 O6 O 0 1 N N N 19.826 -4.636 9.209 5.553 1.147 2.066 O04 7J9 25 7J9 H2 H2 H 0 1 N N N 16.203 -4.115 4.502 3.731 4.209 -0.307 H2 7J9 26 7J9 H3 H3 H 0 1 N N N 16.484 -2.350 6.503 3.340 1.686 -1.339 H3 7J9 27 7J9 H4 H4 H 0 1 N N N 16.052 -4.019 7.008 4.856 1.935 -0.411 H4 7J9 28 7J9 H5 H5 H 0 1 N N N 18.659 -2.582 7.341 2.555 0.258 0.327 H5 7J9 29 7J9 H7 H7 H 0 1 N N N 19.824 -4.861 6.337 2.310 1.619 2.697 H7 7J9 30 7J9 H8 H8 H 0 1 N N N 15.702 -2.237 3.818 -0.123 5.195 0.350 H8 7J9 31 7J9 H9 H9 H 0 1 N N N 14.989 -1.140 1.812 -1.457 6.364 -1.352 H9 7J9 32 7J9 H10 H10 H 0 1 N N N 18.928 -1.140 0.408 0.444 4.083 -4.429 H10 7J9 33 7J9 H11 H11 H 0 1 N N N 19.642 -2.243 2.422 1.789 2.910 -2.739 H11 7J9 34 7J9 H12 H12 H 0 1 N N N 21.558 -4.285 4.932 -0.233 3.017 3.075 H12 7J9 35 7J9 H13 H13 H 0 1 N N N 23.680 -3.215 4.994 -2.568 2.368 3.483 H13 7J9 36 7J9 H14 H14 H 0 1 N N N 21.812 0.501 5.256 -2.683 0.358 -0.290 H14 7J9 37 7J9 H15 H15 H 0 1 N N N 19.681 -0.573 5.191 -0.351 1.008 -0.716 H15 7J9 38 7J9 H16 H16 H 0 1 N N N 15.555 -0.303 -0.116 -2.174 5.508 -4.129 H16 7J9 39 7J9 C1 C19 C 0 1 Y N N ? ? ? 4.734 -1.684 0.068 C1 7J9 40 7J9 C2 C20 C 0 1 Y N N ? ? ? 3.845 -1.614 -0.995 C2 7J9 41 7J9 C3 C21 C 0 1 Y N N ? ? ? 3.204 -2.756 -1.435 C3 7J9 42 7J9 C4 C22 C 0 1 Y N N ? ? ? 3.448 -3.969 -0.816 C4 7J9 43 7J9 C5 C23 C 0 1 Y N N ? ? ? 4.334 -4.041 0.244 C5 7J9 44 7J9 C6 C24 C 0 1 Y N N ? ? ? 4.982 -2.903 0.683 C6 7J9 45 7J9 BR1 BR1 BR 0 0 N N N ? ? ? 2.568 -5.530 -1.419 BR1 7J9 46 7J9 C7 C25 C 0 1 N N N ? ? ? -4.709 0.198 0.837 C7 7J9 47 7J9 C8 C26 C 0 1 N N N ? ? ? -6.145 -0.106 1.270 C8 7J9 48 7J9 C9 C27 C 0 1 N N N ? ? ? -6.841 -0.930 0.185 C9 7J9 49 7J9 C19 C28 C 0 1 N N N ? ? ? -8.277 -1.234 0.618 C19 7J9 50 7J9 C20 C29 C 0 1 N N N ? ? ? -8.973 -2.057 -0.467 C20 7J9 51 7J9 C21 C30 C 0 1 N N N ? ? ? -10.387 -2.357 -0.040 C21 7J9 52 7J9 O1 O7 O 0 1 N N N ? ? ? -10.796 -1.954 1.023 O1 7J9 53 7J9 O2 O8 O 0 1 N N N ? ? ? -11.193 -3.072 -0.841 O2 7J9 54 7J9 H17 H17 H 0 1 N N N ? ? ? 3.654 -0.667 -1.478 H17 7J9 55 7J9 H18 H18 H 0 1 N N N ? ? ? 2.512 -2.702 -2.262 H18 7J9 56 7J9 H19 H19 H 0 1 N N N ? ? ? 4.523 -4.989 0.726 H19 7J9 57 7J9 H20 H20 H 0 1 N N N ? ? ? 5.673 -2.960 1.510 H20 7J9 58 7J9 H21 H21 H 0 1 N N N ? ? ? -4.723 0.763 -0.095 H21 7J9 59 7J9 H22 H22 H 0 1 N N N ? ? ? -4.169 -0.737 0.688 H22 7J9 60 7J9 H23 H23 H 0 1 N N N ? ? ? -6.131 -0.672 2.203 H23 7J9 61 7J9 H24 H24 H 0 1 N N N ? ? ? -6.685 0.828 1.420 H24 7J9 62 7J9 H25 H25 H 0 1 N N N ? ? ? -6.855 -0.365 -0.747 H25 7J9 63 7J9 H26 H26 H 0 1 N N N ? ? ? -6.301 -1.865 0.035 H26 7J9 64 7J9 H27 H27 H 0 1 N N N ? ? ? -8.263 -1.799 1.550 H27 7J9 65 7J9 H28 H28 H 0 1 N N N ? ? ? -8.817 -0.299 0.768 H28 7J9 66 7J9 H29 H29 H 0 1 N N N ? ? ? -8.987 -1.492 -1.399 H29 7J9 67 7J9 H30 H30 H 0 1 N N N ? ? ? -8.433 -2.992 -0.617 H30 7J9 68 7J9 H31 H31 H 0 1 N N N ? ? ? -12.091 -3.239 -0.525 H31 7J9 69 # 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 7J9 O02 C11 SING N N 1 7J9 C11 C12 DOUB Y N 2 7J9 C11 C10 SING Y N 3 7J9 C12 C13 SING Y N 4 7J9 C10 C09 DOUB Y N 5 7J9 C13 C07 DOUB Y N 6 7J9 C09 C07 SING Y N 7 7J9 C07 C01 SING N N 8 7J9 C01 C05 DOUB N N 9 7J9 C01 C02 SING N N 10 7J9 C14 C15 DOUB Y N 11 7J9 C14 C08 SING Y N 12 7J9 C05 C08 SING N N 13 7J9 C05 C06 SING N N 14 7J9 C15 C16 SING Y N 15 7J9 C08 C18 DOUB Y N 16 7J9 C02 O01 SING N N 17 7J9 C02 C03 SING N N 18 7J9 C16 O03 SING N N 19 7J9 C16 C17 DOUB Y N 20 7J9 C18 C17 SING Y N 21 7J9 O01 C06 SING N N 22 7J9 C06 C04 SING N N 23 7J9 C03 C04 SING N N 24 7J9 C04 S01 SING N N 25 7J9 O07 S01 DOUB N N 26 7J9 S01 O04 DOUB N N 27 7J9 S01 O08 SING N N 28 7J9 C02 H2 SING N N 29 7J9 C03 H3 SING N N 30 7J9 C03 H4 SING N N 31 7J9 C04 H5 SING N N 32 7J9 C06 H7 SING N N 33 7J9 C09 H8 SING N N 34 7J9 C10 H9 SING N N 35 7J9 C12 H10 SING N N 36 7J9 C13 H11 SING N N 37 7J9 C14 H12 SING N N 38 7J9 C15 H13 SING N N 39 7J9 C17 H14 SING N N 40 7J9 C18 H15 SING N N 41 7J9 O02 H16 SING N N 42 7J9 O08 C1 SING N N 43 7J9 C1 C2 SING Y N 44 7J9 C2 C3 DOUB Y N 45 7J9 C3 C4 SING Y N 46 7J9 C4 C5 DOUB Y N 47 7J9 C5 C6 SING Y N 48 7J9 C6 C1 DOUB Y N 49 7J9 C4 BR1 SING N N 50 7J9 O03 C7 SING N N 51 7J9 C7 C8 SING N N 52 7J9 C8 C9 SING N N 53 7J9 C9 C19 SING N N 54 7J9 C19 C20 SING N N 55 7J9 C20 C21 SING N N 56 7J9 C21 O1 DOUB N N 57 7J9 C21 O2 SING N N 58 7J9 C2 H17 SING N N 59 7J9 C3 H18 SING N N 60 7J9 C5 H19 SING N N 61 7J9 C6 H20 SING N N 62 7J9 C7 H21 SING N N 63 7J9 C7 H22 SING N N 64 7J9 C8 H23 SING N N 65 7J9 C8 H24 SING N N 66 7J9 C9 H25 SING N N 67 7J9 C9 H26 SING N N 68 7J9 C19 H27 SING N N 69 7J9 C19 H28 SING N N 70 7J9 C20 H29 SING N N 71 7J9 C20 H30 SING N N 72 7J9 O2 H31 SING N N 73 # 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 7J9 SMILES ACDLabs 12.01 "C2(=C(c1ccc(cc1)OCCCCCC(=O)O)C3C(CC2O3)S(=O)(Oc4ccc(cc4)Br)=O)c5ccc(cc5)O" 7J9 InChI InChI 1.03 "InChI=1S/C30H29BrO8S/c31-21-9-15-24(16-10-21)39-40(35,36)26-18-25-28(19-5-11-22(32)12-6-19)29(30(26)38-25)20-7-13-23(14-8-20)37-17-3-1-2-4-27(33)34/h5-16,25-26,30,32H,1-4,17-18H2,(H,33,34)/t25-,26+,30+/m0/s1" 7J9 InChIKey InChI 1.03 OYYHCTSLZWUYHC-LUXHBGHRSA-N 7J9 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5" 7J9 SMILES CACTVS 3.385 "OC(=O)CCCCCOc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5" 7J9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCCC(=O)O)O" 7J9 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCCC(=O)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 7J9 "SYSTEMATIC NAME" ACDLabs 12.01 "6-{4-[(1S,4S,6R)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}hexanoic acid" 7J9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[4-[(1~{S},4~{S},6~{R})-6-(4-bromanylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy]hexanoic 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 7J9 "Create component" 2016-11-01 RCSB 7J9 "Initial release" 2017-01-18 RCSB #