data_7EV # _chem_comp.id 7EV _chem_comp.name "5-{4-[(1S,4S,5R)-5-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H27 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 2016-10-17 _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 615.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7EV _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 5TM5 _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 7EV C01 C1 C 0 1 N N N -11.617 -3.645 50.525 -0.329 -2.269 0.927 C01 7EV 1 7EV C02 C2 C 0 1 N N S -10.657 -4.250 49.505 0.398 -2.316 2.274 C02 7EV 2 7EV C03 C3 C 0 1 N N N -10.909 -3.616 48.129 1.286 -1.033 2.302 C03 7EV 3 7EV C04 C4 C 0 1 N N R -12.247 -4.282 47.722 2.358 -1.361 1.227 C04 7EV 4 7EV C05 C5 C 0 1 N N N -12.832 -4.021 50.072 0.602 -2.578 -0.010 C05 7EV 5 7EV C06 C6 C 0 1 N N S -12.505 -5.080 49.014 1.915 -2.780 0.752 C06 7EV 6 7EV O01 O1 O 0 1 N N N -11.213 -5.527 49.341 1.392 -3.363 2.011 O01 7EV 7 7EV C07 C7 C 0 1 Y N N -11.190 -3.124 51.694 -1.751 -1.959 0.696 C07 7EV 8 7EV C08 C8 C 0 1 Y N N -14.012 -3.371 50.040 0.398 -2.671 -1.466 C08 7EV 9 7EV C09 C9 C 0 1 Y N N -9.882 -2.848 51.866 -2.607 -2.936 0.181 C09 7EV 10 7EV C10 C10 C 0 1 Y N N -9.411 -2.332 53.010 -3.936 -2.642 -0.033 C10 7EV 11 7EV C11 C11 C 0 1 Y N N -10.224 -2.064 54.045 -4.425 -1.376 0.263 C11 7EV 12 7EV C12 C12 C 0 1 Y N N -11.533 -2.332 53.890 -3.578 -0.401 0.775 C12 7EV 13 7EV C13 C13 C 0 1 Y N N -12.002 -2.851 52.741 -2.249 -0.688 0.998 C13 7EV 14 7EV C14 C14 C 0 1 Y N N -15.176 -4.046 50.058 0.058 -1.531 -2.201 C14 7EV 15 7EV C15 C15 C 0 1 Y N N -16.361 -3.423 50.017 -0.132 -1.623 -3.563 C15 7EV 16 7EV C16 C16 C 0 1 Y N N -16.474 -2.084 49.949 0.015 -2.846 -4.206 C16 7EV 17 7EV C17 C17 C 0 1 Y N N -15.310 -1.404 49.926 0.353 -3.981 -3.480 C17 7EV 18 7EV C18 C18 C 0 1 Y N N -14.122 -2.029 49.967 0.551 -3.898 -2.118 C18 7EV 19 7EV O02 O2 O 0 1 N N N -9.734 -1.539 55.198 -5.736 -1.090 0.051 O02 7EV 20 7EV O03 O3 O 0 1 N N N -17.733 -1.535 49.910 -0.173 -2.932 -5.548 O03 7EV 21 7EV S01 S1 S 0 1 N N N -12.195 -5.286 46.258 4.016 -1.411 1.960 S01 7EV 22 7EV O07 O4 O 0 1 N N N -11.094 -6.252 46.250 4.042 -2.288 3.077 O07 7EV 23 7EV O08 O5 O 0 1 N N N -12.645 -4.665 45.015 5.008 -1.488 0.945 O08 7EV 24 7EV O06 O6 O 0 1 N N N -13.382 -6.473 46.318 4.206 -0.027 2.565 O06 7EV 25 7EV H2 H2 H 0 1 N N N -9.603 -4.220 49.817 -0.236 -2.469 3.147 H2 7EV 26 7EV H3 H3 H 0 1 N N N -10.105 -3.863 47.420 0.709 -0.153 2.020 H3 7EV 27 7EV H5 H5 H 0 1 N N N -13.027 -3.520 47.577 2.317 -0.646 0.406 H5 7EV 28 7EV H7 H7 H 0 1 N N N -13.276 -5.858 48.908 2.678 -3.365 0.239 H7 7EV 29 7EV H10 H10 H 0 1 N N N -12.218 -2.127 54.700 -3.963 0.582 1.004 H10 7EV 30 7EV H11 H11 H 0 1 N N N -13.059 -3.056 52.652 -1.592 0.069 1.400 H11 7EV 31 7EV H12 H12 H 0 1 N N N -15.154 -5.125 50.107 -0.058 -0.581 -1.702 H12 7EV 32 7EV H13 H13 H 0 1 N N N -17.261 -4.019 50.039 -0.395 -0.744 -4.131 H13 7EV 33 7EV H14 H14 H 0 1 N N N -15.334 -0.326 49.873 0.466 -4.929 -3.984 H14 7EV 34 7EV H15 H15 H 0 1 N N N -13.221 -1.434 49.941 0.814 -4.781 -1.555 H15 7EV 35 7EV H17 H17 H 0 1 N N N -18.382 -2.228 49.938 0.629 -2.785 -6.068 H17 7EV 36 7EV C1 C19 C 0 1 Y N N ? ? ? 4.441 0.949 1.649 C1 7EV 37 7EV C2 C20 C 0 1 Y N N ? ? ? 3.381 1.658 1.103 C2 7EV 38 7EV C3 C21 C 0 1 Y N N ? ? ? 3.621 2.650 0.172 C3 7EV 39 7EV C4 C22 C 0 1 Y N N ? ? ? 4.918 2.937 -0.216 C4 7EV 40 7EV C5 C23 C 0 1 Y N N ? ? ? 5.741 1.242 1.263 C5 7EV 41 7EV C6 C24 C 0 1 Y N N ? ? ? 5.977 2.230 0.327 C6 7EV 42 7EV BR1 BR1 BR 0 0 N N N ? ? ? 5.245 4.295 -1.490 BR1 7EV 43 7EV C7 C25 C 0 1 N N N ? ? ? -6.173 0.231 0.377 C7 7EV 44 7EV C8 C26 C 0 1 N N N ? ? ? -7.667 0.363 0.073 C8 7EV 45 7EV C9 C27 C 0 1 N N N ? ? ? -8.135 1.778 0.422 C9 7EV 46 7EV C19 C28 C 0 1 N N N ? ? ? -9.628 1.910 0.118 C19 7EV 47 7EV C20 C29 C 0 1 N N N ? ? ? -10.089 3.303 0.462 C20 7EV 48 7EV O1 O7 O 0 1 N N N ? ? ? -9.304 4.107 0.905 O1 7EV 49 7EV O2 O8 O 0 1 N N N ? ? ? -11.373 3.651 0.276 O2 7EV 50 7EV H4 H4 H 0 1 N N N -11.010 -2.523 48.203 1.745 -0.898 3.281 H4 7EV 51 7EV H8 H8 H 0 1 N N N -9.193 -3.048 51.059 -2.227 -3.921 -0.050 H8 7EV 52 7EV H9 H9 H 0 1 N N N -8.355 -2.127 53.101 -4.598 -3.396 -0.432 H9 7EV 53 7EV H16 H16 H 0 1 N N N ? ? ? 2.368 1.435 1.405 H16 7EV 54 7EV H18 H18 H 0 1 N N N ? ? ? 2.797 3.202 -0.254 H18 7EV 55 7EV H19 H19 H 0 1 N N N ? ? ? 6.567 0.694 1.690 H19 7EV 56 7EV H20 H20 H 0 1 N N N ? ? ? 6.988 2.458 0.026 H20 7EV 57 7EV H21 H21 H 0 1 N N N ? ? ? -6.000 0.419 1.437 H21 7EV 58 7EV H22 H22 H 0 1 N N N ? ? ? -5.616 0.955 -0.217 H22 7EV 59 7EV H23 H23 H 0 1 N N N ? ? ? -7.840 0.175 -0.986 H23 7EV 60 7EV H24 H24 H 0 1 N N N ? ? ? -8.224 -0.361 0.667 H24 7EV 61 7EV H25 H25 H 0 1 N N N ? ? ? -7.962 1.966 1.482 H25 7EV 62 7EV H26 H26 H 0 1 N N N ? ? ? -7.577 2.502 -0.171 H26 7EV 63 7EV H27 H27 H 0 1 N N N ? ? ? -9.802 1.722 -0.941 H27 7EV 64 7EV H28 H28 H 0 1 N N N ? ? ? -10.186 1.186 0.712 H28 7EV 65 7EV H31 H31 H 0 1 N N N ? ? ? -11.621 4.555 0.512 H31 7EV 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 7EV O08 S01 DOUB N N 1 7EV O07 S01 DOUB N N 2 7EV S01 O06 SING N N 3 7EV S01 C04 SING N N 4 7EV C04 C03 SING N N 5 7EV C04 C06 SING N N 6 7EV C03 C02 SING N N 7 7EV C06 O01 SING N N 8 7EV C06 C05 SING N N 9 7EV O01 C02 SING N N 10 7EV C02 C01 SING N N 11 7EV O03 C16 SING N N 12 7EV C17 C16 DOUB Y N 13 7EV C17 C18 SING Y N 14 7EV C16 C15 SING Y N 15 7EV C18 C08 DOUB Y N 16 7EV C15 C14 DOUB Y N 17 7EV C08 C14 SING Y N 18 7EV C08 C05 SING N N 19 7EV C05 C01 DOUB N N 20 7EV C01 C07 SING N N 21 7EV C07 C09 DOUB Y N 22 7EV C07 C13 SING Y N 23 7EV C09 C10 SING Y N 24 7EV C13 C12 DOUB Y N 25 7EV C10 C11 DOUB Y N 26 7EV C12 C11 SING Y N 27 7EV C11 O02 SING N N 28 7EV C02 H2 SING N N 29 7EV C03 H3 SING N N 30 7EV C04 H5 SING N N 31 7EV C06 H7 SING N N 32 7EV C12 H10 SING N N 33 7EV C13 H11 SING N N 34 7EV C14 H12 SING N N 35 7EV C15 H13 SING N N 36 7EV C17 H14 SING N N 37 7EV C18 H15 SING N N 38 7EV O03 H17 SING N N 39 7EV O06 C1 SING N N 40 7EV C1 C2 SING Y N 41 7EV C2 C3 DOUB Y N 42 7EV C3 C4 SING Y N 43 7EV C1 C5 DOUB Y N 44 7EV C5 C6 SING Y N 45 7EV C6 C4 DOUB Y N 46 7EV C4 BR1 SING N N 47 7EV O02 C7 SING N N 48 7EV C7 C8 SING N N 49 7EV C8 C9 SING N N 50 7EV C9 C19 SING N N 51 7EV C19 C20 SING N N 52 7EV C20 O1 DOUB N N 53 7EV C20 O2 SING N N 54 7EV C03 H4 SING N N 55 7EV C09 H8 SING N N 56 7EV C10 H9 SING N N 57 7EV C2 H16 SING N N 58 7EV C3 H18 SING N N 59 7EV C5 H19 SING N N 60 7EV C6 H20 SING N N 61 7EV C7 H21 SING N N 62 7EV C7 H22 SING N N 63 7EV C8 H23 SING N N 64 7EV C8 H24 SING N N 65 7EV C9 H25 SING N N 66 7EV C9 H26 SING N N 67 7EV C19 H27 SING N N 68 7EV C19 H28 SING N N 69 7EV O2 H31 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 7EV SMILES ACDLabs 12.01 "C=2(c1ccc(OCCCCC(=O)O)cc1)C4CC(C(C=2c3ccc(cc3)O)O4)S(Oc5ccc(Br)cc5)(=O)=O" 7EV InChI InChI 1.03 "InChI=1S/C29H27BrO8S/c30-20-8-14-23(15-9-20)38-39(34,35)25-17-24-27(28(29(25)37-24)19-4-10-21(31)11-5-19)18-6-12-22(13-7-18)36-16-2-1-3-26(32)33/h4-15,24-25,29,31H,1-3,16-17H2,(H,32,33)/t24-,25+,29+/m0/s1" 7EV InChIKey InChI 1.03 LSALAYUZMCPLPU-BOCWGRARSA-N 7EV SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCOc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5" 7EV SMILES CACTVS 3.385 "OC(=O)CCCCOc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5" 7EV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2=C([C@@H]3C[C@H]([C@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCC(=O)O)O" 7EV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C2=C(C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCC(=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 7EV "SYSTEMATIC NAME" ACDLabs 12.01 "5-{4-[(1S,4S,5R)-5-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}pentanoic acid" 7EV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[4-[(1~{S},4~{S},5~{R})-5-(4-bromanylphenoxy)sulfonyl-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy]pentanoic 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 7EV "Create component" 2016-10-17 RCSB 7EV "Initial release" 2017-01-18 RCSB #