data_OEE # _chem_comp.id OEE _chem_comp.name "~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H19 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-28 _chem_comp.pdbx_modified_date 2020-06-19 _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 229.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OEE _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 6Y6Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OEE C3 C1 C 0 1 N N S -6.448 4.627 17.733 1.222 -0.221 -0.088 C3 OEE 1 OEE C6 C2 C 0 1 N N N -6.660 2.461 16.678 -1.212 -0.138 -0.181 C6 OEE 2 OEE C9 C3 C 0 1 N N N -7.031 0.473 13.559 -3.578 1.422 0.432 C9 OEE 3 OEE C1 C4 C 0 1 N N N -3.972 4.156 18.132 3.688 -0.383 -0.285 C1 OEE 4 OEE O2 O1 O 0 1 N N N -6.967 1.861 17.721 -1.216 0.173 0.994 O2 OEE 5 OEE O1 O2 O 0 1 N N N -6.450 1.809 15.409 -2.374 -0.263 -0.849 O1 OEE 6 OEE C7 C5 C 0 1 N N N -6.964 0.519 15.082 -3.594 -0.011 -0.102 C7 OEE 7 OEE C10 C6 C 0 1 N N N -8.371 0.314 15.657 -3.685 -0.991 1.069 C10 OEE 8 OEE C8 C7 C 0 1 N N N -6.050 -0.557 15.680 -4.802 -0.200 -1.021 C8 OEE 9 OEE N N1 N 0 1 N N N -6.443 3.764 16.572 -0.043 -0.357 -0.815 N OEE 10 OEE C4 C8 C 0 1 N N N -7.874 4.940 18.247 1.246 -1.207 1.082 C4 OEE 11 OEE C5 C9 C 0 1 N N N -5.979 5.953 17.281 1.351 1.185 0.437 C5 OEE 12 OEE O O3 O 0 1 N N N -5.776 6.250 16.086 2.280 1.876 0.091 O OEE 13 OEE C2 C10 C 0 1 N N N -5.382 4.151 18.775 2.388 -0.522 -1.032 C2 OEE 14 OEE O3 O4 O 0 1 N N N -3.221 5.275 18.038 4.273 0.836 -0.162 O3 OEE 15 OEE C C11 C 0 1 N N N -3.456 3.041 17.630 4.258 -1.443 0.250 C OEE 16 OEE H1 H1 H 0 1 N N N -7.422 -0.504 13.238 -3.513 2.120 -0.403 H1 OEE 17 OEE H2 H2 H 0 1 N N N -7.696 1.271 13.197 -4.494 1.611 0.993 H2 OEE 18 OEE H3 H3 H 0 1 N N N -6.023 0.618 13.143 -2.717 1.557 1.087 H3 OEE 19 OEE H4 H4 H 0 1 N N N -8.327 0.347 16.756 -4.601 -0.802 1.630 H4 OEE 20 OEE H5 H5 H 0 1 N N N -9.035 1.111 15.293 -3.696 -2.013 0.689 H5 OEE 21 OEE H6 H6 H 0 1 N N N -8.760 -0.663 15.334 -2.824 -0.856 1.724 H6 OEE 22 OEE H7 H7 H 0 1 N N N -6.047 -0.468 16.776 -4.737 0.498 -1.856 H7 OEE 23 OEE H8 H8 H 0 1 N N N -6.420 -1.553 15.394 -4.813 -1.222 -1.401 H8 OEE 24 OEE H9 H9 H 0 1 N N N -5.027 -0.422 15.298 -5.718 -0.012 -0.460 H9 OEE 25 OEE H10 H10 H 0 1 N N N -6.272 4.159 15.670 -0.039 -0.605 -1.753 H10 OEE 26 OEE H11 H11 H 0 1 N N N -7.811 5.597 19.127 2.187 -1.105 1.623 H11 OEE 27 OEE H12 H12 H 0 1 N N N -8.447 5.443 17.454 0.415 -0.992 1.755 H12 OEE 28 OEE H13 H13 H 0 1 N N N -8.377 4.002 18.525 1.153 -2.224 0.702 H13 OEE 29 OEE H14 H14 H 0 1 N N N -5.801 6.711 18.030 0.613 1.576 1.122 H14 OEE 30 OEE H15 H15 H 0 1 N N N -5.390 4.830 19.640 2.294 -1.540 -1.412 H15 OEE 31 OEE H16 H16 H 0 1 N N N -5.627 3.131 19.107 2.370 0.180 -1.866 H16 OEE 32 OEE H17 H17 H 0 1 N N N -3.689 6.004 18.428 5.103 0.825 0.334 H17 OEE 33 OEE H18 H18 H 0 1 N N N -4.020 2.120 17.668 3.793 -2.413 0.152 H18 OEE 34 OEE H19 H19 H 0 1 N N N -2.473 3.054 17.184 5.191 -1.343 0.785 H19 OEE 35 # # 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 OEE C9 C7 SING N N 1 OEE C7 O1 SING N N 2 OEE C7 C10 SING N N 3 OEE C7 C8 SING N N 4 OEE O1 C6 SING N N 5 OEE O C5 DOUB N N 6 OEE N C6 SING N N 7 OEE N C3 SING N N 8 OEE C6 O2 DOUB N N 9 OEE C5 C3 SING N N 10 OEE C C1 DOUB N N 11 OEE C3 C4 SING N N 12 OEE C3 C2 SING N N 13 OEE O3 C1 SING N N 14 OEE C1 C2 SING N N 15 OEE C9 H1 SING N N 16 OEE C9 H2 SING N N 17 OEE C9 H3 SING N N 18 OEE C10 H4 SING N N 19 OEE C10 H5 SING N N 20 OEE C10 H6 SING N N 21 OEE C8 H7 SING N N 22 OEE C8 H8 SING N N 23 OEE C8 H9 SING N N 24 OEE N H10 SING N N 25 OEE C4 H11 SING N N 26 OEE C4 H12 SING N N 27 OEE C4 H13 SING N N 28 OEE C5 H14 SING N N 29 OEE C2 H15 SING N N 30 OEE C2 H16 SING N N 31 OEE O3 H17 SING N N 32 OEE C H18 SING N N 33 OEE C H19 SING N N 34 # # 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 OEE InChI InChI 1.03 "InChI=1S/C11H19NO4/c1-8(14)6-11(5,7-13)12-9(15)16-10(2,3)4/h7,14H,1,6H2,2-5H3,(H,12,15)/t11-/m0/s1" OEE InChIKey InChI 1.03 DGQSAFHPNXJDHT-NSHDSACASA-N OEE SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@@](C)(CC(O)=C)C=O" OEE SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[C](C)(CC(O)=C)C=O" OEE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@](CC(=C)O)(C=O)NC(=O)OC(C)(C)C" OEE SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)OC(=O)NC(C)(CC(=C)O)C=O" # _pdbx_chem_comp_identifier.comp_id OEE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OEE "Create component" 2020-02-28 PDBE OEE "Initial release" 2020-06-24 RCSB ##