data_7E1 # _chem_comp.id 7E1 _chem_comp.name "6-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H27 Cl O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(E)-6-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)hex-5-enoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-13 _chem_comp.pdbx_modified_date 2021-03-13 _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 567.049 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5TML _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 7E1 C01 C1 C 0 1 Y N N 16.864 -2.075 3.228 -0.373 -4.317 0.683 C01 7E1 1 7E1 C02 C2 C 0 1 Y N N 16.405 -1.402 2.164 -0.111 -5.469 -0.026 C02 7E1 2 7E1 C03 C3 C 0 1 Y N N 17.243 -0.910 1.232 -0.844 -5.765 -1.169 C03 7E1 3 7E1 C04 C4 C 0 1 Y N N 18.562 -1.118 1.408 -1.842 -4.903 -1.602 C04 7E1 4 7E1 C05 C5 C 0 1 Y N N 19.011 -1.808 2.484 -2.112 -3.749 -0.899 C05 7E1 5 7E1 C07 C6 C 0 1 Y N N 23.190 -2.304 5.686 2.002 -0.758 -1.211 C07 7E1 6 7E1 C08 C7 C 0 1 Y N N 23.203 -0.958 5.592 3.086 -0.685 -0.333 C08 7E1 7 7E1 C09 C8 C 0 1 Y N N 22.009 -0.371 5.340 2.877 -0.770 1.046 C09 7E1 8 7E1 O01 O1 O 0 1 N N N 16.751 -0.219 0.172 -0.582 -6.902 -1.865 O01 7E1 9 7E1 C11 C9 C 0 1 N N N 24.385 -0.304 5.749 4.454 -0.517 -0.863 C11 7E1 10 7E1 C13 C10 C 0 1 Y N N 20.558 -5.537 10.218 -4.410 2.750 -0.159 C13 7E1 11 7E1 C14 C11 C 0 1 Y N N 21.890 -5.728 10.334 -4.075 2.026 -1.293 C14 7E1 12 7E1 C15 C12 C 0 1 Y N N 22.421 -6.701 11.095 -3.730 2.688 -2.457 C15 7E1 13 7E1 C16 C13 C 0 1 Y N N 21.623 -7.533 11.778 -3.718 4.071 -2.490 C16 7E1 14 7E1 C17 C14 C 0 1 Y N N 20.298 -7.367 11.689 -4.052 4.794 -1.360 C17 7E1 15 7E1 C18 C15 C 0 1 Y N N 19.781 -6.388 10.931 -4.398 4.137 -0.195 C18 7E1 16 7E1 CL1 CL1 CL 0 0 N N N 24.138 -6.884 11.190 -3.309 1.783 -3.878 CL1 7E1 17 7E1 S01 S1 S 0 1 N N N 18.500 -4.384 8.870 -3.582 1.809 1.908 S01 7E1 18 7E1 O05 O2 O 0 1 N N N 18.199 -5.799 8.613 -4.189 1.375 3.118 O05 7E1 19 7E1 O06 O3 O 0 1 N N N 17.843 -3.626 9.933 -2.797 2.993 1.865 O06 7E1 20 7E1 C23 C16 C 0 1 N N N 18.559 -3.021 4.532 -1.665 -2.217 1.010 C23 7E1 21 7E1 C24 C17 C 0 1 N N S 17.592 -3.940 5.319 -2.955 -1.878 1.763 C24 7E1 22 7E1 C25 C18 C 0 1 N N N 17.264 -3.249 6.641 -3.652 -0.779 0.903 C25 7E1 23 7E1 C26 C19 C 0 1 N N R 18.617 -3.441 7.371 -2.708 0.436 1.107 C26 7E1 24 7E1 C27 C20 C 0 1 N N N 19.746 -3.194 5.168 -0.840 -1.154 1.188 C27 7E1 25 7E1 C28 C21 C 0 1 N N S 19.415 -4.199 6.294 -1.617 -0.158 2.052 C28 7E1 26 7E1 O07 O4 O 0 1 N N N 18.392 -5.011 5.778 -2.421 -1.075 2.869 O07 7E1 27 7E1 C29 C22 C 0 1 Y N N 18.171 -2.311 3.440 -1.378 -3.446 0.251 C29 7E1 28 7E1 C30 C23 C 0 1 Y N N 20.858 -2.423 5.277 0.525 -0.993 0.659 C30 7E1 29 7E1 O02 O5 O 0 1 N N N 20.088 -4.502 9.436 -4.756 2.102 0.985 O02 7E1 30 7E1 C06 C24 C 0 1 Y N N 22.054 -2.996 5.535 0.735 -0.908 -0.721 C06 7E1 31 7E1 C10 C25 C 0 1 Y N N 20.872 -1.082 5.195 1.612 -0.925 1.537 C10 7E1 32 7E1 H1 H1 H 0 1 N N N 16.151 -2.445 3.949 0.194 -4.090 1.574 H1 7E1 33 7E1 H2 H2 H 0 1 N N N 15.341 -1.251 2.052 0.665 -6.143 0.306 H2 7E1 34 7E1 H3 H3 H 0 1 N N N 19.267 -0.732 0.686 -2.409 -5.137 -2.491 H3 7E1 35 7E1 H4 H4 H 0 1 N N N 20.074 -1.967 2.591 -2.888 -3.078 -1.237 H4 7E1 36 7E1 H5 H5 H 0 1 N N N 24.111 -2.832 5.886 2.164 -0.693 -2.276 H5 7E1 37 7E1 H6 H6 H 0 1 N N N 21.966 0.705 5.252 3.716 -0.713 1.724 H6 7E1 38 7E1 H7 H7 H 0 1 N N N 15.803 -0.183 0.229 0.084 -6.794 -2.558 H7 7E1 39 7E1 H8 H8 H 0 1 N N N 25.415 -0.042 5.942 4.616 -0.451 -1.928 H8 7E1 40 7E1 H11 H11 H 0 1 N N N 22.556 -5.072 9.793 -4.084 0.947 -1.268 H11 7E1 41 7E1 H12 H12 H 0 1 N N N 22.040 -8.321 12.387 -3.448 4.587 -3.400 H12 7E1 42 7E1 H13 H13 H 0 1 N N N 19.639 -8.027 12.233 -4.042 5.874 -1.387 H13 7E1 43 7E1 H14 H14 H 0 1 N N N 18.708 -6.274 10.888 -4.659 4.703 0.687 H14 7E1 44 7E1 H16 H16 H 0 1 N N N 16.701 -4.227 4.741 -3.572 -2.730 2.048 H16 7E1 45 7E1 H17 H17 H 0 1 N N N 17.021 -2.186 6.499 -3.690 -1.071 -0.146 H17 7E1 46 7E1 H18 H18 H 0 1 N N N 16.438 -3.746 7.170 -4.651 -0.564 1.282 H18 7E1 47 7E1 H19 H19 H 0 1 N N N 19.083 -2.473 7.606 -2.273 0.754 0.160 H19 7E1 48 7E1 H21 H21 H 0 1 N N N 20.298 -4.725 6.687 -1.013 0.572 2.591 H21 7E1 49 7E1 H22 H22 H 0 1 N N N 22.096 -4.071 5.624 -0.103 -0.961 -1.400 H22 7E1 50 7E1 H23 H23 H 0 1 N N N 19.946 -0.558 5.008 1.451 -0.991 2.603 H23 7E1 51 7E1 C1 C26 C 0 1 N N N ? ? ? 5.485 -0.447 -0.029 C1 7E1 52 7E1 C2 C27 C 0 1 N N N ? ? ? 6.881 -0.276 -0.570 C2 7E1 53 7E1 C3 C28 C 0 1 N N N ? ? ? 7.529 0.952 0.072 C3 7E1 54 7E1 C4 C29 C 0 1 N N N ? ? ? 8.947 1.126 -0.477 C4 7E1 55 7E1 C5 C30 C 0 1 N N N ? ? ? 9.585 2.336 0.155 C5 7E1 56 7E1 O1 O6 O 0 1 N N N ? ? ? 10.838 2.685 -0.178 O1 7E1 57 7E1 O2 O7 O 0 1 N N N ? ? ? 8.970 2.992 0.962 O2 7E1 58 7E1 H9 H9 H 0 1 N N N ? ? ? 5.323 -0.512 1.036 H9 7E1 59 7E1 H10 H10 H 0 1 N N N ? ? ? 7.472 -1.162 -0.338 H10 7E1 60 7E1 H24 H24 H 0 1 N N N ? ? ? 6.838 -0.141 -1.651 H24 7E1 61 7E1 H25 H25 H 0 1 N N N ? ? ? 6.938 1.839 -0.160 H25 7E1 62 7E1 H26 H26 H 0 1 N N N ? ? ? 7.572 0.817 1.153 H26 7E1 63 7E1 H27 H27 H 0 1 N N N ? ? ? 9.538 0.240 -0.245 H27 7E1 64 7E1 H28 H28 H 0 1 N N N ? ? ? 8.904 1.261 -1.558 H28 7E1 65 7E1 H29 H29 H 0 1 N N N ? ? ? 11.205 3.468 0.254 H29 7E1 66 # # 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 7E1 O01 C03 SING N N 1 7E1 C03 C04 DOUB Y N 2 7E1 C03 C02 SING Y N 3 7E1 C04 C05 SING Y N 4 7E1 C02 C01 DOUB Y N 5 7E1 C05 C29 DOUB Y N 6 7E1 C01 C29 SING Y N 7 7E1 C29 C23 SING N N 8 7E1 C23 C27 DOUB N N 9 7E1 C23 C24 SING N N 10 7E1 C27 C30 SING N N 11 7E1 C27 C28 SING N N 12 7E1 C10 C30 DOUB Y N 13 7E1 C10 C09 SING Y N 14 7E1 C30 C06 SING Y N 15 7E1 C24 O07 SING N N 16 7E1 C24 C25 SING N N 17 7E1 C09 C08 DOUB Y N 18 7E1 C06 C07 DOUB Y N 19 7E1 C08 C07 SING Y N 20 7E1 C08 C11 SING N N 21 7E1 O07 C28 SING N N 22 7E1 C28 C26 SING N N 23 7E1 C25 C26 SING N N 24 7E1 C26 S01 SING N N 25 7E1 O05 S01 DOUB N N 26 7E1 S01 O02 SING N N 27 7E1 S01 O06 DOUB N N 28 7E1 O02 C13 SING N N 29 7E1 C13 C14 DOUB Y N 30 7E1 C13 C18 SING Y N 31 7E1 C14 C15 SING Y N 32 7E1 C18 C17 DOUB Y N 33 7E1 C15 CL1 SING N N 34 7E1 C15 C16 DOUB Y N 35 7E1 C17 C16 SING Y N 36 7E1 C01 H1 SING N N 37 7E1 C02 H2 SING N N 38 7E1 C04 H3 SING N N 39 7E1 C05 H4 SING N N 40 7E1 C07 H5 SING N N 41 7E1 C09 H6 SING N N 42 7E1 O01 H7 SING N N 43 7E1 C11 H8 SING N N 44 7E1 C14 H11 SING N N 45 7E1 C16 H12 SING N N 46 7E1 C17 H13 SING N N 47 7E1 C18 H14 SING N N 48 7E1 C24 H16 SING N N 49 7E1 C25 H17 SING N N 50 7E1 C25 H18 SING N N 51 7E1 C26 H19 SING N N 52 7E1 C28 H21 SING N N 53 7E1 C06 H22 SING N N 54 7E1 C10 H23 SING N N 55 7E1 C11 C1 DOUB N N 56 7E1 C1 C2 SING N N 57 7E1 C2 C3 SING N N 58 7E1 C3 C4 SING N N 59 7E1 C4 C5 SING N N 60 7E1 C5 O1 SING N N 61 7E1 C5 O2 DOUB N N 62 7E1 C1 H9 SING N N 63 7E1 C2 H10 SING N N 64 7E1 C2 H24 SING N N 65 7E1 C3 H25 SING N N 66 7E1 C3 H26 SING N N 67 7E1 C4 H27 SING N N 68 7E1 C4 H28 SING N N 69 7E1 O1 H29 SING N N 70 # # 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 7E1 SMILES ACDLabs 12.01 "c1c(ccc(c1)O)C4=C(c2ccc([C@H]=CCCCC(O)=O)cc2)C5C(S(Oc3cc(Cl)ccc3)(=O)=O)CC4O5" 7E1 InChI InChI 1.03 "InChI=1S/C30H27ClO7S/c31-22-6-4-7-24(17-22)38-39(35,36)26-18-25-28(20-13-15-23(32)16-14-20)29(30(26)37-25)21-11-9-19(10-12-21)5-2-1-3-8-27(33)34/h2,4-7,9-17,25-26,30,32H,1,3,8,18H2,(H,33,34)/t25-,26+,30+/m0/s1" 7E1 InChIKey InChI 1.03 FINMBDLAPNASJO-LUXHBGHRSA-N 7E1 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCC=Cc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5" 7E1 SMILES CACTVS 3.385 "OC(=O)CCCC=Cc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5" 7E1 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)C=CCCCC(=O)O)c5ccc(cc5)O" 7E1 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)C=CCCCC(=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 7E1 "SYSTEMATIC NAME" ACDLabs 12.01 "6-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid" 7E1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[4-[(1~{S},4~{S},6~{R})-6-(3-chloranylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl]hex-5-enoic 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 7E1 "Create component" 2016-10-13 RCSB 7E1 "Initial release" 2017-01-18 RCSB 7E1 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7E1 _pdbx_chem_comp_synonyms.name "(E)-6-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)hex-5-enoic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? 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