data_LXS # _chem_comp.id LXS _chem_comp.name "3-ethyl-1-[(1~{R},8~{S},9~{S},10~{S})-10-oxidanyl-11-oxatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-9-yl]imidazolidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-15 _chem_comp.pdbx_modified_date 2020-04-24 _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 288.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LXS _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 5QQ8 _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 LXS N1 N1 N 0 1 N N N -3.817 -32.874 -16.010 -0.579 0.768 0.119 N1 LXS 1 LXS C4 C1 C 0 1 N N S -4.785 -33.817 -16.578 0.619 1.541 -0.218 C4 LXS 2 LXS C5 C2 C 0 1 N N S -6.324 -33.501 -16.261 1.627 1.539 0.962 C5 LXS 3 LXS C6 C3 C 0 1 N N R -6.875 -33.558 -17.758 2.870 0.836 0.333 C6 LXS 4 LXS C7 C4 C 0 1 N N S -4.762 -33.930 -18.189 1.434 0.838 -1.349 C7 LXS 5 LXS C8 C5 C 0 1 Y N N -4.994 -32.517 -18.712 1.536 -0.623 -0.923 C8 LXS 6 LXS C10 C6 C 0 1 Y N N -4.807 -30.264 -19.497 1.293 -2.984 -0.712 C10 LXS 7 LXS C13 C7 C 0 1 Y N N -6.362 -32.256 -18.409 2.463 -0.624 0.163 C13 LXS 8 LXS N N2 N 0 1 N N N -1.944 -31.569 -16.248 -2.607 -0.146 -0.054 N LXS 9 LXS C C8 C 0 1 N N N -0.266 -30.216 -17.519 -4.932 0.591 -0.227 C LXS 10 LXS O O1 O 0 1 N N N -2.776 -29.574 -15.453 -2.807 -1.302 1.916 O LXS 11 LXS C1 C9 C 0 1 N N N -0.515 -31.225 -16.437 -3.908 -0.464 -0.647 C1 LXS 12 LXS C11 C10 C 0 1 Y N N -6.140 -30.026 -19.193 2.214 -2.985 0.367 C11 LXS 13 LXS C12 C11 C 0 1 Y N N -6.934 -31.022 -18.651 2.789 -1.799 0.793 C12 LXS 14 LXS C14 C12 C 0 1 N N N -2.482 -32.862 -16.445 -1.685 0.630 -0.636 C14 LXS 15 LXS C2 C13 C 0 1 N N N -2.946 -30.696 -15.805 -2.195 -0.590 1.150 C2 LXS 16 LXS C3 C14 C 0 1 N N N -4.231 -31.442 -15.767 -0.806 -0.014 1.346 C3 LXS 17 LXS C9 C15 C 0 1 Y N N -4.188 -31.537 -19.260 0.964 -1.796 -1.346 C9 LXS 18 LXS O1 O2 O 0 1 N N N -6.920 -34.534 -15.533 1.945 2.874 1.361 O1 LXS 19 LXS O2 O3 O 0 1 N N N -6.023 -34.532 -18.406 2.789 1.323 -1.051 O2 LXS 20 LXS O3 O4 O 0 1 N N N -1.890 -33.772 -16.928 -1.829 1.151 -1.724 O3 LXS 21 LXS H1 H1 H 0 1 N N N -4.573 -34.822 -16.183 0.355 2.560 -0.502 H1 LXS 22 LXS H2 H2 H 0 1 N N N -6.447 -32.499 -15.824 1.238 0.967 1.804 H2 LXS 23 LXS H3 H3 H 0 1 N N N -7.960 -33.720 -17.833 3.817 1.005 0.845 H3 LXS 24 LXS H4 H4 H 0 1 N N N -3.875 -34.444 -18.589 1.077 1.010 -2.364 H4 LXS 25 LXS H5 H5 H 0 1 N N N -4.217 -29.467 -19.925 0.846 -3.911 -1.041 H5 LXS 26 LXS H6 H6 H 0 1 N N N 0.813 -30.017 -17.594 -5.900 0.354 -0.669 H6 LXS 27 LXS H7 H7 H 0 1 N N N -0.634 -30.609 -18.478 -5.021 0.600 0.859 H7 LXS 28 LXS H8 H8 H 0 1 N N N -0.795 -29.282 -17.278 -4.606 1.572 -0.573 H8 LXS 29 LXS H9 H9 H 0 1 N N N 0.031 -32.145 -16.691 -3.819 -0.473 -1.734 H9 LXS 30 LXS H10 H10 H 0 1 N N N -0.129 -30.819 -15.490 -4.234 -1.445 -0.302 H10 LXS 31 LXS H11 H11 H 0 1 N N N -6.564 -29.051 -19.382 2.466 -3.913 0.859 H11 LXS 32 LXS H12 H12 H 0 1 N N N -7.974 -30.839 -18.423 3.491 -1.799 1.614 H12 LXS 33 LXS H13 H13 H 0 1 N N N -4.913 -31.091 -16.556 -0.069 -0.812 1.435 H13 LXS 34 LXS H14 H14 H 0 1 N N N -4.719 -31.335 -14.787 -0.780 0.633 2.223 H14 LXS 35 LXS H15 H15 H 0 1 N N N -3.150 -31.719 -19.497 0.263 -1.794 -2.167 H15 LXS 36 LXS H16 H16 H 0 1 N N N -6.603 -34.515 -14.638 2.572 2.926 2.095 H16 LXS 37 # # 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 LXS C10 C9 DOUB Y N 1 LXS C10 C11 SING Y N 2 LXS C9 C8 SING Y N 3 LXS C11 C12 DOUB Y N 4 LXS C8 C13 DOUB Y N 5 LXS C8 C7 SING N N 6 LXS C12 C13 SING Y N 7 LXS C13 C6 SING N N 8 LXS O2 C7 SING N N 9 LXS O2 C6 SING N N 10 LXS C7 C4 SING N N 11 LXS C6 C5 SING N N 12 LXS C C1 SING N N 13 LXS O3 C14 DOUB N N 14 LXS C4 C5 SING N N 15 LXS C4 N1 SING N N 16 LXS C14 N SING N N 17 LXS C14 N1 SING N N 18 LXS C1 N SING N N 19 LXS C5 O1 SING N N 20 LXS N C2 SING N N 21 LXS N1 C3 SING N N 22 LXS C2 C3 SING N N 23 LXS C2 O DOUB N N 24 LXS C4 H1 SING N N 25 LXS C5 H2 SING N N 26 LXS C6 H3 SING N N 27 LXS C7 H4 SING N N 28 LXS C10 H5 SING N N 29 LXS C H6 SING N N 30 LXS C H7 SING N N 31 LXS C H8 SING N N 32 LXS C1 H9 SING N N 33 LXS C1 H10 SING N N 34 LXS C11 H11 SING N N 35 LXS C12 H12 SING N N 36 LXS C3 H13 SING N N 37 LXS C3 H14 SING N N 38 LXS C9 H15 SING N N 39 LXS O1 H16 SING N N 40 # # 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 LXS InChI InChI 1.03 "InChI=1S/C15H16N2O4/c1-2-16-10(18)7-17(15(16)20)11-12(19)14-9-6-4-3-5-8(9)13(11)21-14/h3-6,11-14,19H,2,7H2,1H3/t11-,12-,13-,14+/m0/s1" LXS InChIKey InChI 1.03 GHZIAZMBFWRVPL-XDQVBPFNSA-N LXS SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)CN([C@H]2[C@H](O)[C@@H]3O[C@H]2c4ccccc34)C1=O" LXS SMILES CACTVS 3.385 "CCN1C(=O)CN([CH]2[CH](O)[CH]3O[CH]2c4ccccc34)C1=O" LXS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1C(=O)CN(C1=O)[C@@H]2[C@@H]3c4ccccc4[C@H]([C@H]2O)O3" LXS SMILES "OpenEye OEToolkits" 2.0.6 "CCN1C(=O)CN(C1=O)C2C3c4ccccc4C(C2O)O3" # _pdbx_chem_comp_identifier.comp_id LXS _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-ethyl-1-[(1~{R},8~{S},9~{S},10~{S})-10-oxidanyl-11-oxatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-9-yl]imidazolidine-2,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LXS "Create component" 2019-03-15 RCSB LXS "Initial release" 2020-04-29 RCSB ##