data_E3N # _chem_comp.id E3N _chem_comp.name "1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H30 F3 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-16 _chem_comp.pdbx_modified_date 2018-09-07 _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 493.540 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E3N _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 6FR2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 E3N C10 C1 C 0 1 N N N -10.520 -30.257 -33.820 5.641 0.344 -1.668 C10 E3N 1 E3N C13 C2 C 0 1 N N N -9.625 -33.237 -35.268 8.694 0.281 0.208 C13 E3N 2 E3N C15 C3 C 0 1 N N N -10.983 -33.124 -34.614 9.905 1.016 0.788 C15 E3N 3 E3N C20 C4 C 0 1 N N N -12.572 -27.363 -35.564 1.843 0.019 -1.125 C20 E3N 4 E3N C22 C5 C 0 1 N N N -15.929 -24.369 -39.054 -3.590 -1.262 1.246 C22 E3N 5 E3N C24 C6 C 0 1 Y N N -18.022 -24.696 -37.678 -5.709 -1.855 0.055 C24 E3N 6 E3N C26 C7 C 0 1 Y N N -20.205 -24.038 -38.430 -7.530 -0.304 -0.103 C26 E3N 7 E3N C28 C8 C 0 1 N N N -22.306 -24.783 -37.552 -9.282 1.300 -0.208 C28 E3N 8 E3N C02 C9 C 0 1 N N N -14.057 -25.201 -37.575 -1.300 -1.090 0.431 C02 E3N 9 E3N C04 C10 C 0 1 N N S -12.167 -25.975 -36.051 1.026 -0.966 -0.283 C04 E3N 10 E3N C05 C11 C 0 1 N N N -11.358 -25.355 -34.914 1.389 -2.396 -0.696 C05 E3N 11 E3N C06 C12 C 0 1 N N N -10.164 -26.194 -34.590 2.897 -2.600 -0.528 C06 E3N 12 E3N C08 C13 C 0 1 N N N -11.436 -28.206 -35.048 3.333 -0.278 -0.942 C08 E3N 13 E3N C09 C14 C 0 1 N N N -11.746 -29.488 -34.350 4.152 0.663 -1.829 C09 E3N 14 E3N C14 C15 C 0 1 N N N -9.895 -33.449 -36.745 8.428 -0.985 1.024 C14 E3N 15 E3N C18 C16 C 0 1 N N N -9.270 -29.434 -35.768 5.209 -0.390 0.712 C18 E3N 16 E3N C19 C17 C 0 1 N N N -10.469 -28.588 -36.133 3.718 -0.064 0.524 C19 E3N 17 E3N C23 C18 C 0 1 Y N N -17.397 -24.259 -38.822 -4.979 -0.923 0.769 C23 E3N 18 E3N C25 C19 C 0 1 Y N N -19.398 -24.597 -37.462 -6.983 -1.548 -0.384 C25 E3N 19 E3N C32 C20 C 0 1 Y N N -19.615 -23.593 -39.570 -6.793 0.631 0.609 C32 E3N 20 E3N C33 C21 C 0 1 Y N N -18.246 -23.703 -39.737 -5.521 0.318 1.046 C33 E3N 21 E3N F29 F1 F 0 1 N N N -22.203 -26.009 -37.988 -9.316 1.451 1.182 F29 E3N 22 E3N F30 F2 F 0 1 N N N -23.583 -24.407 -37.628 -10.574 1.445 -0.724 F30 E3N 23 E3N F31 F3 F 0 1 N N N -22.080 -24.849 -36.254 -8.445 2.274 -0.763 F31 E3N 24 E3N N03 N1 N 0 1 N N N -13.278 -25.140 -36.433 -0.403 -0.738 -0.511 N03 E3N 25 E3N N11 N2 N 0 1 N N N -9.449 -30.560 -34.811 5.990 0.409 -0.242 N11 E3N 26 E3N N21 N3 N 0 1 N N N -15.091 -24.334 -37.882 -2.615 -0.880 0.222 N21 E3N 27 E3N O01 O1 O 0 1 N N N -13.792 -26.084 -38.368 -0.924 -1.596 1.471 O01 E3N 28 E3N O07 O2 O 0 1 N N N -10.501 -27.488 -34.333 3.597 -1.632 -1.312 O07 E3N 29 E3N O16 O3 O 0 1 N N N -7.758 -31.822 -36.020 6.909 1.667 1.627 O16 E3N 30 E3N O17 O4 O 0 1 N N N -7.954 -32.173 -33.702 7.332 2.386 -0.703 O17 E3N 31 E3N O27 O5 O 0 1 N N N -21.551 -23.891 -38.263 -8.782 0.001 -0.534 O27 E3N 32 E3N S12 S1 S 0 1 N N N -8.605 -31.959 -34.923 7.240 1.363 0.279 S12 E3N 33 E3N H1 H1 H 0 1 N N N -10.876 -31.213 -33.410 5.844 -0.656 -2.049 H1 E3N 34 E3N H2 H2 H 0 1 N N N -10.071 -29.657 -33.015 6.233 1.073 -2.222 H2 E3N 35 E3N H3 H3 H 0 1 N N N -9.132 -34.140 -34.879 8.896 0.010 -0.828 H3 E3N 36 E3N H4 H4 H 0 1 N N N -10.858 -32.968 -33.532 9.703 1.287 1.825 H4 E3N 37 E3N H5 H5 H 0 1 N N N -11.528 -32.272 -35.047 10.779 0.366 0.746 H5 E3N 38 E3N H6 H6 H 0 1 N N N -11.551 -34.050 -34.787 10.094 1.919 0.207 H6 E3N 39 E3N H7 H7 H 0 1 N N N -13.304 -27.241 -34.752 1.576 -0.091 -2.176 H7 E3N 40 E3N H8 H8 H 0 1 N N N -13.041 -27.897 -36.403 1.632 1.038 -0.801 H8 E3N 41 E3N H9 H9 H 0 1 N N N -15.742 -25.322 -39.571 -3.380 -0.719 2.168 H9 E3N 42 E3N H10 H10 H 0 1 N N N -15.629 -23.534 -39.705 -3.521 -2.334 1.432 H10 E3N 43 E3N H11 H11 H 0 1 N N N -17.415 -25.141 -36.903 -5.282 -2.823 -0.164 H11 E3N 44 E3N H12 H12 H 0 1 N N N -11.498 -26.100 -36.915 1.256 -0.822 0.772 H12 E3N 45 E3N H13 H13 H 0 1 N N N -11.022 -24.352 -35.216 0.853 -3.105 -0.064 H13 E3N 46 E3N H14 H14 H 0 1 N N N -11.995 -25.275 -34.021 1.114 -2.555 -1.738 H14 E3N 47 E3N H15 H15 H 0 1 N N N -9.472 -26.171 -35.445 3.165 -2.480 0.522 H15 E3N 48 E3N H16 H16 H 0 1 N N N -9.666 -25.775 -33.703 3.167 -3.602 -0.860 H16 E3N 49 E3N H17 H17 H 0 1 N N N -12.401 -29.261 -33.496 3.966 1.695 -1.533 H17 E3N 50 E3N H18 H18 H 0 1 N N N -12.278 -30.141 -35.057 3.861 0.525 -2.871 H18 E3N 51 E3N H19 H19 H 0 1 N N N -10.572 -34.306 -36.875 7.566 -1.509 0.611 H19 E3N 52 E3N H20 H20 H 0 1 N N N -10.362 -32.546 -37.166 9.302 -1.635 0.982 H20 E3N 53 E3N H21 H21 H 0 1 N N N -8.947 -33.648 -37.266 8.226 -0.715 2.061 H21 E3N 54 E3N H22 H22 H 0 1 N N N -8.881 -29.864 -36.703 5.514 -0.144 1.730 H22 E3N 55 E3N H23 H23 H 0 1 N N N -8.518 -28.758 -35.335 5.379 -1.451 0.526 H23 E3N 56 E3N H24 H24 H 0 1 N N N -10.086 -27.654 -36.570 3.535 0.975 0.798 H24 E3N 57 E3N H25 H25 H 0 1 N N N -11.038 -29.143 -36.894 3.120 -0.719 1.157 H25 E3N 58 E3N H26 H26 H 0 1 N N N -19.829 -24.957 -36.539 -7.551 -2.274 -0.945 H26 E3N 59 E3N H27 H27 H 0 1 N N N -20.218 -23.151 -40.350 -7.214 1.602 0.822 H27 E3N 60 E3N H28 H28 H 0 1 N N N -17.819 -23.323 -40.653 -4.947 1.046 1.601 H28 E3N 61 E3N H29 H29 H 0 1 N N N -13.519 -24.418 -35.784 -0.704 -0.334 -1.340 H29 E3N 62 E3N H30 H30 H 0 1 N N N -15.276 -23.607 -37.221 -2.915 -0.476 -0.607 H30 E3N 63 # 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 E3N C33 C32 DOUB Y N 1 E3N C33 C23 SING Y N 2 E3N C32 C26 SING Y N 3 E3N C22 C23 SING N N 4 E3N C22 N21 SING N N 5 E3N C23 C24 DOUB Y N 6 E3N C26 O27 SING N N 7 E3N C26 C25 DOUB Y N 8 E3N O01 C02 DOUB N N 9 E3N O27 C28 SING N N 10 E3N F29 C28 SING N N 11 E3N N21 C02 SING N N 12 E3N C24 C25 SING Y N 13 E3N F30 C28 SING N N 14 E3N C02 N03 SING N N 15 E3N C28 F31 SING N N 16 E3N C14 C13 SING N N 17 E3N N03 C04 SING N N 18 E3N C19 C18 SING N N 19 E3N C19 C08 SING N N 20 E3N C04 C20 SING N N 21 E3N C04 C05 SING N N 22 E3N O16 S12 DOUB N N 23 E3N C18 N11 SING N N 24 E3N C20 C08 SING N N 25 E3N C13 S12 SING N N 26 E3N C13 C15 SING N N 27 E3N C08 C09 SING N N 28 E3N C08 O07 SING N N 29 E3N S12 N11 SING N N 30 E3N S12 O17 DOUB N N 31 E3N C05 C06 SING N N 32 E3N N11 C10 SING N N 33 E3N C06 O07 SING N N 34 E3N C09 C10 SING N N 35 E3N C10 H1 SING N N 36 E3N C10 H2 SING N N 37 E3N C13 H3 SING N N 38 E3N C15 H4 SING N N 39 E3N C15 H5 SING N N 40 E3N C15 H6 SING N N 41 E3N C20 H7 SING N N 42 E3N C20 H8 SING N N 43 E3N C22 H9 SING N N 44 E3N C22 H10 SING N N 45 E3N C24 H11 SING N N 46 E3N C04 H12 SING N N 47 E3N C05 H13 SING N N 48 E3N C05 H14 SING N N 49 E3N C06 H15 SING N N 50 E3N C06 H16 SING N N 51 E3N C09 H17 SING N N 52 E3N C09 H18 SING N N 53 E3N C14 H19 SING N N 54 E3N C14 H20 SING N N 55 E3N C14 H21 SING N N 56 E3N C18 H22 SING N N 57 E3N C18 H23 SING N N 58 E3N C19 H24 SING N N 59 E3N C19 H25 SING N N 60 E3N C25 H26 SING N N 61 E3N C32 H27 SING N N 62 E3N C33 H28 SING N N 63 E3N N03 H29 SING N N 64 E3N N21 H30 SING N N 65 # 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 E3N InChI InChI 1.03 "InChI=1S/C21H30F3N3O5S/c1-15(2)33(29,30)27-10-8-20(9-11-27)13-17(7-12-31-20)26-19(28)25-14-16-3-5-18(6-4-16)32-21(22,23)24/h3-6,15,17H,7-14H2,1-2H3,(H2,25,26,28)/t17-/m0/s1" E3N InChIKey InChI 1.03 BZTKUYQNORQBRG-KRWDZBQOSA-N E3N SMILES_CANONICAL CACTVS 3.385 "CC(C)[S](=O)(=O)N1CCC2(CC1)C[C@H](CCO2)NC(=O)NCc3ccc(OC(F)(F)F)cc3" E3N SMILES CACTVS 3.385 "CC(C)[S](=O)(=O)N1CCC2(CC1)C[CH](CCO2)NC(=O)NCc3ccc(OC(F)(F)F)cc3" E3N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)S(=O)(=O)N1CCC2(CC1)C[C@H](CCO2)NC(=O)NCc3ccc(cc3)OC(F)(F)F" E3N SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)S(=O)(=O)N1CCC2(CC1)CC(CCO2)NC(=O)NCc3ccc(cc3)OC(F)(F)F" # 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 E3N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E3N "Create component" 2018-02-16 EBI E3N "Initial release" 2018-09-12 RCSB #