data_7EB # _chem_comp.id 7EB _chem_comp.name "4-bromophenyl (1S,2R,4S)-6-{4-[2-(dimethylamino)ethoxy]phenyl}-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H28 Br N O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-14 _chem_comp.pdbx_modified_date 2017-02-10 _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 586.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7EB _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 5TNB _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 7EB C01 C1 C 0 1 Y N N -13.547 25.180 -41.679 -3.994 3.453 -2.860 C01 7EB 1 7EB C02 C2 C 0 1 Y N N -14.339 24.269 -41.092 -4.318 3.485 -1.510 C02 7EB 2 7EB C03 C3 C 0 1 Y N N -15.584 24.035 -41.540 -3.336 3.308 -0.559 C03 7EB 3 7EB C04 C4 C 0 1 Y N N -16.107 24.679 -42.604 -2.012 3.096 -0.956 C04 7EB 4 7EB C05 C5 C 0 1 Y N N -15.302 25.599 -43.177 -1.692 3.065 -2.317 C05 7EB 5 7EB C06 C6 C 0 1 Y N N -14.057 25.840 -42.732 -2.682 3.238 -3.260 C06 7EB 6 7EB C07 C7 C 0 1 N N N -17.366 24.456 -43.042 -0.959 2.906 0.056 C07 7EB 7 7EB C08 C8 C 0 1 N N N -17.994 24.505 -44.245 -0.842 1.876 0.930 C08 7EB 8 7EB C09 C9 C 0 1 N N S -19.447 24.160 -43.925 0.418 2.163 1.753 C09 7EB 9 7EB C10 C10 C 0 1 Y N N -17.630 24.756 -45.521 -1.743 0.718 1.062 C10 7EB 10 7EB C11 C11 C 0 1 Y N N -16.522 24.260 -46.104 -1.860 -0.202 0.016 C11 7EB 11 7EB C12 C12 C 0 1 Y N N -16.215 24.527 -47.385 -2.704 -1.284 0.145 C12 7EB 12 7EB C13 C13 C 0 1 Y N N -16.991 25.301 -48.172 -3.438 -1.460 1.311 C13 7EB 13 7EB C14 C14 C 0 1 Y N N -18.102 25.786 -47.587 -3.325 -0.549 2.353 C14 7EB 14 7EB C15 C15 C 0 1 Y N N -18.412 25.518 -46.310 -2.479 0.533 2.236 C15 7EB 15 7EB C16 C16 C 0 1 N N S -18.486 24.087 -42.076 0.232 3.829 0.331 C16 7EB 16 7EB C17 C17 C 0 1 N N R -19.585 22.663 -43.626 1.608 1.897 0.779 C17 7EB 17 7EB C18 C18 C 0 1 N N N -18.778 22.592 -42.307 1.472 3.074 -0.241 C18 7EB 18 7EB O01 O1 O 0 1 N N N -19.607 24.714 -42.643 0.398 3.630 1.779 O01 7EB 19 7EB O02 O2 O 0 1 N N N -16.629 25.544 -49.476 -4.273 -2.525 1.431 O02 7EB 20 7EB C19 C19 C 0 1 N N N -15.371 25.140 -49.954 -4.342 -3.424 0.322 C19 7EB 21 7EB C20 C20 C 0 1 N N N -15.441 25.094 -51.485 -5.326 -4.551 0.639 C20 7EB 22 7EB N01 N1 N 0 1 N N N -14.161 25.271 -52.165 -6.680 -3.997 0.774 N01 7EB 23 7EB C21 C21 C 0 1 N N N -13.149 24.383 -51.607 -7.160 -3.464 -0.508 C21 7EB 24 7EB C22 C22 C 0 1 N N N -14.275 25.076 -53.603 -7.609 -5.000 1.308 C22 7EB 25 7EB O03 O3 O 0 1 N N N -12.286 25.428 -41.235 -4.966 3.628 -3.793 O03 7EB 26 7EB S01 S1 S 0 1 N N N -21.368 22.122 -43.571 3.193 1.970 1.659 S01 7EB 27 7EB O04 O4 O 0 1 N N N -21.402 21.892 -41.908 4.241 1.797 0.569 O04 7EB 28 7EB C23 C23 C 0 1 Y N N -21.831 22.934 -41.117 4.349 0.525 0.102 C23 7EB 29 7EB C24 C24 C 0 1 Y N N -21.166 23.269 -39.991 3.593 0.119 -0.988 C24 7EB 30 7EB C25 C25 C 0 1 Y N N -21.560 24.274 -39.194 3.704 -1.175 -1.461 C25 7EB 31 7EB C26 C26 C 0 1 Y N N -22.660 24.977 -39.506 4.568 -2.065 -0.847 C26 7EB 32 7EB C27 C27 C 0 1 Y N N -23.349 24.665 -40.613 5.322 -1.661 0.240 C27 7EB 33 7EB C28 C28 C 0 1 Y N N -22.939 23.653 -41.393 5.219 -0.367 0.712 C28 7EB 34 7EB BR BR1 BR 0 0 N N N -23.237 26.398 -38.397 4.717 -3.835 -1.495 BR01 7EB 35 7EB O05 O5 O 0 1 N N N -22.041 23.293 -44.120 3.424 3.278 2.163 O05 7EB 36 7EB O06 O6 O 0 1 N N N -21.240 20.909 -44.363 3.357 0.826 2.487 O06 7EB 37 7EB H1 H1 H 0 1 N N N -13.968 23.713 -40.243 -5.340 3.649 -1.204 H1 7EB 38 7EB H2 H2 H 0 1 N N N -16.190 23.302 -41.028 -3.588 3.333 0.490 H2 7EB 39 7EB H3 H3 H 0 1 N N N -15.671 26.161 -44.022 -0.671 2.897 -2.628 H3 7EB 40 7EB H4 H4 H 0 1 N N N -13.452 26.582 -43.233 -2.435 3.214 -4.311 H4 7EB 41 7EB H5 H5 H 0 1 N N N -20.157 24.517 -44.686 0.476 1.658 2.717 H5 7EB 42 7EB H6 H6 H 0 1 N N N -15.862 23.630 -45.526 -1.291 -0.065 -0.891 H6 7EB 43 7EB H7 H7 H 0 1 N N N -15.312 24.105 -47.801 -2.796 -1.995 -0.663 H7 7EB 44 7EB H8 H8 H 0 1 N N N -18.766 26.412 -48.165 -3.898 -0.690 3.257 H8 7EB 45 7EB H9 H9 H 0 1 N N N -19.322 25.928 -45.899 -2.392 1.241 3.047 H9 7EB 46 7EB H10 H10 H 0 1 N N N -18.270 24.337 -41.027 0.115 4.861 0.001 H10 7EB 47 7EB H11 H11 H 0 1 N N N -19.095 22.065 -44.408 1.490 0.939 0.272 H11 7EB 48 7EB H12 H12 H 0 1 N N N -19.375 22.164 -41.488 1.290 2.698 -1.248 H12 7EB 49 7EB H13 H13 H 0 1 N N N -17.852 22.011 -42.428 2.356 3.712 -0.220 H13 7EB 50 7EB H14 H14 H 0 1 N N N -15.125 24.143 -49.561 -4.680 -2.884 -0.563 H14 7EB 51 7EB H15 H15 H 0 1 N N N -14.602 25.859 -49.637 -3.354 -3.846 0.134 H15 7EB 52 7EB H16 H16 H 0 1 N N N -16.119 25.893 -51.820 -5.312 -5.284 -0.168 H16 7EB 53 7EB H17 H17 H 0 1 N N N -15.852 24.117 -51.779 -5.037 -5.034 1.572 H17 7EB 54 7EB H19 H19 H 0 1 N N N -13.077 24.544 -50.521 -7.182 -4.263 -1.248 H19 7EB 55 7EB H20 H20 H 0 1 N N N -13.429 23.338 -51.804 -8.164 -3.059 -0.380 H20 7EB 56 7EB H21 H21 H 0 1 N N N -12.176 24.596 -52.074 -6.490 -2.673 -0.847 H21 7EB 57 7EB H22 H22 H 0 1 N N N -15.042 25.754 -54.006 -7.648 -5.856 0.633 H22 7EB 58 7EB H23 H23 H 0 1 N N N -13.308 25.293 -54.080 -7.266 -5.327 2.290 H23 7EB 59 7EB H24 H24 H 0 1 N N N -14.561 24.034 -53.810 -8.604 -4.563 1.398 H24 7EB 60 7EB H25 H25 H 0 1 N N N -12.098 24.872 -40.488 -5.104 4.550 -4.050 H25 7EB 61 7EB H26 H26 H 0 1 N N N -20.284 22.707 -39.722 2.918 0.813 -1.467 H26 7EB 62 7EB H27 H27 H 0 1 N N N -20.995 24.516 -38.306 3.116 -1.491 -2.309 H27 7EB 63 7EB H28 H28 H 0 1 N N N -24.233 25.227 -40.877 5.996 -2.358 0.718 H28 7EB 64 7EB H29 H29 H 0 1 N N N -23.516 23.405 -42.272 5.811 -0.052 1.558 H29 7EB 65 # 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 7EB C22 N01 SING N N 1 7EB N01 C21 SING N N 2 7EB N01 C20 SING N N 3 7EB C20 C19 SING N N 4 7EB C19 O02 SING N N 5 7EB O02 C13 SING N N 6 7EB C13 C14 DOUB Y N 7 7EB C13 C12 SING Y N 8 7EB C14 C15 SING Y N 9 7EB C12 C11 DOUB Y N 10 7EB C15 C10 DOUB Y N 11 7EB C11 C10 SING Y N 12 7EB C10 C08 SING N N 13 7EB O06 S01 DOUB N N 14 7EB C08 C09 SING N N 15 7EB C08 C07 DOUB N N 16 7EB O05 S01 DOUB N N 17 7EB C09 C17 SING N N 18 7EB C09 O01 SING N N 19 7EB C17 S01 SING N N 20 7EB C17 C18 SING N N 21 7EB S01 O04 SING N N 22 7EB C05 C06 DOUB Y N 23 7EB C05 C04 SING Y N 24 7EB C07 C04 SING N N 25 7EB C07 C16 SING N N 26 7EB C06 C01 SING Y N 27 7EB O01 C16 SING N N 28 7EB C04 C03 DOUB Y N 29 7EB C18 C16 SING N N 30 7EB O04 C23 SING N N 31 7EB C01 O03 SING N N 32 7EB C01 C02 DOUB Y N 33 7EB C03 C02 SING Y N 34 7EB C28 C23 DOUB Y N 35 7EB C28 C27 SING Y N 36 7EB C23 C24 SING Y N 37 7EB C27 C26 DOUB Y N 38 7EB C24 C25 DOUB Y N 39 7EB C26 C25 SING Y N 40 7EB C26 BR SING N N 41 7EB C02 H1 SING N N 42 7EB C03 H2 SING N N 43 7EB C05 H3 SING N N 44 7EB C06 H4 SING N N 45 7EB C09 H5 SING N N 46 7EB C11 H6 SING N N 47 7EB C12 H7 SING N N 48 7EB C14 H8 SING N N 49 7EB C15 H9 SING N N 50 7EB C16 H10 SING N N 51 7EB C17 H11 SING N N 52 7EB C18 H12 SING N N 53 7EB C18 H13 SING N N 54 7EB C19 H14 SING N N 55 7EB C19 H15 SING N N 56 7EB C20 H16 SING N N 57 7EB C20 H17 SING N N 58 7EB C21 H19 SING N N 59 7EB C21 H20 SING N N 60 7EB C21 H21 SING N N 61 7EB C22 H22 SING N N 62 7EB C22 H23 SING N N 63 7EB C22 H24 SING N N 64 7EB O03 H25 SING N N 65 7EB C24 H26 SING N N 66 7EB C25 H27 SING N N 67 7EB C27 H28 SING N N 68 7EB C28 H29 SING N N 69 # 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 7EB SMILES ACDLabs 12.01 "c1(O)ccc(cc1)C=2C4CC(C(C=2c3ccc(cc3)OCCN(C)C)O4)S(Oc5ccc(Br)cc5)(=O)=O" 7EB InChI InChI 1.03 "InChI=1S/C28H28BrNO6S/c1-30(2)15-16-34-22-11-5-19(6-12-22)27-26(18-3-9-21(31)10-4-18)24-17-25(28(27)35-24)37(32,33)36-23-13-7-20(29)8-14-23/h3-14,24-25,28,31H,15-17H2,1-2H3/t24-,25+,28+/m0/s1" 7EB InChIKey InChI 1.03 YNKCCGVYPDHFPQ-BXTSTYNKSA-N 7EB SMILES_CANONICAL CACTVS 3.385 "CN(C)CCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5" 7EB SMILES CACTVS 3.385 "CN(C)CCOc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5" 7EB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)CCOc1ccc(cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O" 7EB SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)CCOc1ccc(cc1)C2=C(C3CC(C2O3)S(=O)(=O)Oc4ccc(cc4)Br)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 7EB "SYSTEMATIC NAME" ACDLabs 12.01 "4-bromophenyl (1S,2R,4S)-6-{4-[2-(dimethylamino)ethoxy]phenyl}-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate" 7EB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-bromophenyl) (1~{S},2~{R},4~{S})-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7EB "Create component" 2016-10-14 RCSB 7EB "Initial release" 2017-02-15 RCSB #