data_J5P # _chem_comp.id J5P _chem_comp.name "N'-acetyl-2-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-13 _chem_comp.pdbx_modified_date 2019-12-13 _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 234.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J5P _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 5QIV _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 J5P C C1 C 0 1 N N N 13.591 52.678 20.379 5.893 -1.174 -0.094 C J5P 1 J5P O O1 O 0 1 N N N 13.922 55.080 20.224 5.066 0.851 0.791 O J5P 2 J5P C1 C2 C 0 1 N N N 13.469 54.139 20.859 4.804 -0.176 0.202 C1 J5P 3 J5P C2 C3 C 0 1 N N N 13.136 55.880 23.816 1.259 0.254 -0.303 C2 J5P 4 J5P C3 C4 C 0 1 N N N 12.540 57.094 24.466 0.169 1.252 -0.007 C3 J5P 5 J5P C4 C5 C 0 1 N N R 12.775 56.981 25.946 -1.162 0.731 -0.553 C4 J5P 6 J5P C5 C6 C 0 1 N N N 11.721 56.052 26.590 -2.252 1.800 -0.365 C5 J5P 7 J5P C6 C7 C 0 1 N N N 10.614 56.879 27.237 -3.611 1.098 -0.622 C6 J5P 8 J5P O3 O2 O 0 1 N N N 10.678 59.451 27.867 -3.911 -1.550 -0.566 O3 J5P 9 J5P S S1 S 0 1 N N N 11.008 58.562 26.772 -3.405 -0.502 0.248 S J5P 10 J5P O2 O3 O 0 1 N N N 10.475 58.878 25.465 -3.853 -0.369 1.590 O2 J5P 11 J5P C7 C8 C 0 1 N N N 12.778 58.331 26.659 -1.576 -0.539 0.218 C7 J5P 12 J5P O1 O4 O 0 1 N N N 13.987 55.211 24.379 0.997 -0.773 -0.892 O1 J5P 13 J5P N1 N1 N 0 1 N N N 12.647 55.550 22.616 2.525 0.503 0.087 N1 J5P 14 J5P N N2 N 0 1 N N N 12.915 54.304 22.070 3.538 -0.425 -0.188 N J5P 15 J5P H1 H1 H 0 1 N N N 14.128 52.650 19.420 6.841 -0.802 0.295 H1 J5P 16 J5P H2 H2 H 0 1 N N N 14.145 52.092 21.127 5.654 -2.125 0.382 H2 J5P 17 J5P H3 H3 H 0 1 N N N 12.586 52.250 20.249 5.973 -1.316 -1.171 H3 J5P 18 J5P H4 H4 H 0 1 N N N 13.024 58.002 24.078 0.089 1.394 1.071 H4 J5P 19 J5P H5 H5 H 0 1 N N N 11.460 57.137 24.260 0.409 2.203 -0.482 H5 J5P 20 J5P H6 H6 H 0 1 N N N 13.761 56.519 26.100 -1.057 0.496 -1.612 H6 J5P 21 J5P H7 H7 H 0 1 N N N 11.285 55.405 25.815 -2.221 2.190 0.652 H7 J5P 22 J5P H8 H8 H 0 1 N N N 12.205 55.430 27.357 -2.109 2.609 -1.080 H8 J5P 23 J5P H9 H9 H 0 1 N N N 9.628 56.586 26.848 -4.431 1.671 -0.190 H9 J5P 24 J5P H10 H10 H 0 1 N N N 10.626 56.762 28.331 -3.770 0.943 -1.690 H10 J5P 25 J5P H11 H11 H 0 1 N N N 13.255 58.278 27.649 -1.224 -1.429 -0.303 H11 J5P 26 J5P H12 H12 H 0 1 N N N 13.263 59.116 26.061 -1.180 -0.512 1.233 H12 J5P 27 J5P H13 H13 H 0 1 N N N 12.085 56.205 22.110 2.734 1.324 0.558 H13 J5P 28 J5P H14 H14 H 0 1 N N N 12.685 53.490 22.604 3.328 -1.246 -0.659 H14 J5P 29 # # 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 J5P O C1 DOUB N N 1 J5P C C1 SING N N 2 J5P C1 N SING N N 3 J5P N N1 SING N N 4 J5P N1 C2 SING N N 5 J5P C2 O1 DOUB N N 6 J5P C2 C3 SING N N 7 J5P C3 C4 SING N N 8 J5P O2 S DOUB N N 9 J5P C4 C5 SING N N 10 J5P C4 C7 SING N N 11 J5P C5 C6 SING N N 12 J5P C7 S SING N N 13 J5P S C6 SING N N 14 J5P S O3 DOUB N N 15 J5P C H1 SING N N 16 J5P C H2 SING N N 17 J5P C H3 SING N N 18 J5P C3 H4 SING N N 19 J5P C3 H5 SING N N 20 J5P C4 H6 SING N N 21 J5P C5 H7 SING N N 22 J5P C5 H8 SING N N 23 J5P C6 H9 SING N N 24 J5P C6 H10 SING N N 25 J5P C7 H11 SING N N 26 J5P C7 H12 SING N N 27 J5P N1 H13 SING N N 28 J5P N H14 SING N N 29 # # 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 J5P SMILES ACDLabs 12.01 "CC(=O)NNC(=O)CC1CCS(=O)(=O)C1" J5P InChI InChI 1.03 "InChI=1S/C8H14N2O4S/c1-6(11)9-10-8(12)4-7-2-3-15(13,14)5-7/h7H,2-5H2,1H3,(H,9,11)(H,10,12)/t7-/m0/s1" J5P InChIKey InChI 1.03 DIHAZQXZGGBQIS-ZETCQYMHSA-N J5P SMILES_CANONICAL CACTVS 3.385 "CC(=O)NNC(=O)C[C@@H]1CC[S](=O)(=O)C1" J5P SMILES CACTVS 3.385 "CC(=O)NNC(=O)C[CH]1CC[S](=O)(=O)C1" J5P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NNC(=O)C[C@@H]1CCS(=O)(=O)C1" J5P SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NNC(=O)CC1CCS(=O)(=O)C1" # # 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 J5P "SYSTEMATIC NAME" ACDLabs 12.01 "N'-acetyl-2-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetohydrazide" J5P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-~{N}'-ethanoyl-ethanehydrazide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J5P "Create component" 2018-08-13 RCSB J5P "Initial release" 2019-12-18 RCSB ##