data_SVD # _chem_comp.id SVD _chem_comp.name "(5~{R})-5-~{tert}-butyl-2-methyl-1-oxidanyl-pyrazolidin-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 172.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SVD _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 5RA3 _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 SVD N1 N1 N 0 1 N N N 36.453 129.014 21.182 -0.394 -1.092 0.098 N1 SVD 1 SVD C4 C1 C 0 1 N N R 35.111 128.197 21.133 0.667 -0.309 0.773 C4 SVD 2 SVD C5 C2 C 0 1 N N N 35.518 126.999 22.011 -0.116 0.932 1.265 C5 SVD 3 SVD C6 C3 C 0 1 N N N 36.334 127.640 23.094 -1.293 0.969 0.307 C6 SVD 4 SVD C7 C4 C 0 1 N N N 37.589 129.758 23.379 -2.347 -0.541 -1.349 C7 SVD 5 SVD N N2 N 0 1 N N N 36.814 128.799 22.591 -1.354 -0.219 -0.322 N SVD 6 SVD C C5 C 0 1 N N N 33.873 126.446 19.770 1.152 0.916 -1.349 C SVD 7 SVD O O1 O 0 1 N N N 36.508 127.243 24.234 -2.046 1.905 0.138 O SVD 8 SVD C1 C6 C 0 1 N N N 34.507 127.844 19.746 1.764 0.092 -0.215 C1 SVD 9 SVD C2 C7 C 0 1 N N N 33.411 128.882 19.476 2.822 0.928 0.508 C2 SVD 10 SVD C3 C8 C 0 1 N N N 35.521 127.896 18.594 2.415 -1.166 -0.793 C3 SVD 11 SVD O1 O2 O 0 1 N N N 36.329 130.314 20.868 -0.957 -2.098 0.998 O1 SVD 12 SVD H1 H1 H 0 1 N N N 34.356 128.775 21.686 1.086 -0.864 1.613 H1 SVD 13 SVD H2 H2 H 0 1 N N N 34.633 126.495 22.428 -0.456 0.795 2.291 H2 SVD 14 SVD H3 H3 H 0 1 N N N 36.117 126.275 21.440 0.488 1.834 1.172 H3 SVD 15 SVD H4 H4 H 0 1 N N N 37.726 129.369 24.399 -3.230 -0.973 -0.878 H4 SVD 16 SVD H5 H5 H 0 1 N N N 38.572 129.909 22.909 -2.627 0.368 -1.882 H5 SVD 17 SVD H6 H6 H 0 1 N N N 37.051 130.717 23.422 -1.923 -1.259 -2.052 H6 SVD 18 SVD H7 H7 H 0 1 N N N 33.142 126.388 20.590 0.688 1.813 -0.938 H7 SVD 19 SVD H8 H8 H 0 1 N N N 33.365 126.257 18.813 1.933 1.202 -2.054 H8 SVD 20 SVD H9 H9 H 0 1 N N N 34.657 125.690 19.924 0.398 0.321 -1.865 H9 SVD 21 SVD H10 H10 H 0 1 N N N 32.674 128.859 20.293 2.358 1.824 0.920 H10 SVD 22 SVD H11 H11 H 0 1 N N N 33.861 129.884 19.417 3.258 0.340 1.317 H11 SVD 23 SVD H12 H12 H 0 1 N N N 32.911 128.648 18.525 3.603 1.214 -0.196 H12 SVD 24 SVD H13 H13 H 0 1 N N N 36.316 127.157 18.771 3.197 -0.880 -1.497 H13 SVD 25 SVD H14 H14 H 0 1 N N N 35.011 127.667 17.647 2.852 -1.753 0.015 H14 SVD 26 SVD H15 H15 H 0 1 N N N 35.962 128.902 18.539 1.662 -1.761 -1.309 H15 SVD 27 SVD H16 H16 H 0 1 N N N 37.179 130.735 20.921 -1.658 -2.633 0.601 H16 SVD 28 # # 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 SVD C3 C1 SING N N 1 SVD C2 C1 SING N N 2 SVD C1 C SING N N 3 SVD C1 C4 SING N N 4 SVD O1 N1 SING N N 5 SVD C4 N1 SING N N 6 SVD C4 C5 SING N N 7 SVD N1 N SING N N 8 SVD C5 C6 SING N N 9 SVD N C6 SING N N 10 SVD N C7 SING N N 11 SVD C6 O DOUB N N 12 SVD C4 H1 SING N N 13 SVD C5 H2 SING N N 14 SVD C5 H3 SING N N 15 SVD C7 H4 SING N N 16 SVD C7 H5 SING N N 17 SVD C7 H6 SING N N 18 SVD C H7 SING N N 19 SVD C H8 SING N N 20 SVD C H9 SING N N 21 SVD C2 H10 SING N N 22 SVD C2 H11 SING N N 23 SVD C2 H12 SING N N 24 SVD C3 H13 SING N N 25 SVD C3 H14 SING N N 26 SVD C3 H15 SING N N 27 SVD O1 H16 SING N N 28 # # 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 SVD InChI InChI 1.03 "InChI=1S/C8H16N2O2/c1-8(2,3)6-5-7(11)9(4)10(6)12/h6,12H,5H2,1-4H3/t6-/m1/s1" SVD InChIKey InChI 1.03 WSOJYUWEGFKKBH-ZCFIWIBFSA-N SVD SMILES_CANONICAL CACTVS 3.385 "CN1N(O)[C@H](CC1=O)C(C)(C)C" SVD SMILES CACTVS 3.385 "CN1N(O)[CH](CC1=O)C(C)(C)C" SVD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)[C@H]1CC(=O)N(N1O)C" SVD SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)C1CC(=O)N(N1O)C" # _pdbx_chem_comp_identifier.comp_id SVD _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 "(5~{R})-5-~{tert}-butyl-2-methyl-1-oxidanyl-pyrazolidin-3-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SVD "Create component" 2020-03-11 RCSB SVD "Initial release" 2020-07-22 RCSB ##