data_S2J # _chem_comp.id S2J _chem_comp.name "methyl 2-[(2~{R})-1-(ethylcarbamoyl)-3-oxidanylidene-piperazin-2-yl]ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-03 _chem_comp.pdbx_modified_date 2020-06-26 _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 243.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S2J _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 5R5K _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 S2J N1 N1 N 0 1 N N N 5.162 17.831 -0.288 0.704 2.363 -0.008 N1 S2J 1 S2J N3 N2 N 0 1 N N N 4.584 21.704 -2.472 -3.325 0.020 -0.264 N3 S2J 2 S2J C4 C1 C 0 1 N N N 6.070 21.373 -0.585 -1.755 1.469 0.951 C4 S2J 3 S2J C5 C2 C 0 1 N N N 4.885 22.128 -1.109 -2.988 1.402 0.048 C5 S2J 4 S2J C6 C3 C 0 1 N N N 5.054 20.645 -3.118 -2.472 -1.003 -0.191 C6 S2J 5 S2J C7 C4 C 0 1 N N R 5.960 19.682 -2.373 -1.064 -0.861 0.318 C7 S2J 6 S2J C8 C5 C 0 1 N N N 7.385 19.760 -2.928 -0.098 -1.554 -0.645 C8 S2J 7 S2J C10 C6 C 0 1 N N N 8.371 16.467 -2.983 3.410 -2.722 0.174 C10 S2J 8 S2J C1 C7 C 0 1 N N N 5.749 15.548 0.420 2.039 4.394 -0.276 C1 S2J 9 S2J C2 C8 C 0 1 N N N 4.944 16.780 0.709 2.039 2.866 -0.342 C2 S2J 10 S2J C3 C9 C 0 1 N N N 5.576 19.075 0.061 0.466 1.036 -0.001 C3 S2J 11 S2J C9 C10 C 0 1 N N N 8.366 18.761 -2.384 1.174 -1.902 0.083 C9 S2J 12 S2J N2 N3 N 0 1 N N N 5.892 19.964 -0.932 -0.731 0.569 0.406 N2 S2J 13 S2J O1 O1 O 0 1 N N N 5.640 19.428 1.238 1.330 0.262 -0.362 O1 S2J 14 S2J O2 O2 O 0 1 N N N 4.763 20.420 -4.299 -2.849 -2.097 -0.553 O2 S2J 15 S2J O3 O3 O 0 1 N N N 9.516 18.999 -2.139 1.256 -1.724 1.275 O3 S2J 16 S2J O4 O4 O 0 1 N N N 7.816 17.558 -2.207 2.217 -2.411 -0.593 O4 S2J 17 S2J H1 H1 H 0 1 N N N 5.001 17.626 -1.253 -0.007 2.985 0.213 H1 S2J 18 S2J H2 H2 H 0 1 N N N 3.946 22.282 -2.981 -4.235 -0.171 -0.540 H2 S2J 19 S2J H3 H3 H 0 1 N N N 6.992 21.758 -1.045 -1.374 2.490 0.978 H3 S2J 20 S2J H4 H4 H 0 1 N N N 6.131 21.484 0.508 -2.019 1.148 1.959 H4 S2J 21 S2J H5 H5 H 0 1 N N N 5.108 23.205 -1.104 -2.784 1.939 -0.878 H5 S2J 22 S2J H6 H6 H 0 1 N N N 4.015 21.931 -0.466 -3.830 1.871 0.556 H6 S2J 23 S2J H7 H7 H 0 1 N N N 5.587 18.662 -2.548 -0.986 -1.315 1.306 H7 S2J 24 S2J H8 H8 H 0 1 N N N 7.775 20.765 -2.711 -0.558 -2.465 -1.028 H8 S2J 25 S2J H9 H9 H 0 1 N N N 7.329 19.616 -4.017 0.130 -0.885 -1.475 H9 S2J 26 S2J H10 H10 H 0 1 N N N 7.833 15.537 -2.746 3.168 -3.461 0.938 H10 S2J 27 S2J H11 H11 H 0 1 N N N 8.265 16.689 -4.055 4.174 -3.125 -0.492 H11 S2J 28 S2J H12 H12 H 0 1 N N N 9.436 16.347 -2.737 3.783 -1.816 0.650 H12 S2J 29 S2J H13 H13 H 0 1 N N N 5.552 14.791 1.193 1.313 4.789 -0.988 H13 S2J 30 S2J H14 H14 H 0 1 N N N 5.466 15.148 -0.565 1.771 4.715 0.731 H14 S2J 31 S2J H15 H15 H 0 1 N N N 6.819 15.801 0.419 3.032 4.769 -0.525 H15 S2J 32 S2J H16 H16 H 0 1 N N N 5.230 17.166 1.699 2.764 2.472 0.370 H16 S2J 33 S2J H17 H17 H 0 1 N N N 3.877 16.513 0.714 2.306 2.545 -1.349 H17 S2J 34 # # 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 S2J O2 C6 DOUB N N 1 S2J C6 N3 SING N N 2 S2J C6 C7 SING N N 3 S2J C10 O4 SING N N 4 S2J C8 C9 SING N N 5 S2J C8 C7 SING N N 6 S2J N3 C5 SING N N 7 S2J C9 O4 SING N N 8 S2J C9 O3 DOUB N N 9 S2J C7 N2 SING N N 10 S2J C5 C4 SING N N 11 S2J N2 C4 SING N N 12 S2J N2 C3 SING N N 13 S2J N1 C3 SING N N 14 S2J N1 C2 SING N N 15 S2J C3 O1 DOUB N N 16 S2J C1 C2 SING N N 17 S2J N1 H1 SING N N 18 S2J N3 H2 SING N N 19 S2J C4 H3 SING N N 20 S2J C4 H4 SING N N 21 S2J C5 H5 SING N N 22 S2J C5 H6 SING N N 23 S2J C7 H7 SING N N 24 S2J C8 H8 SING N N 25 S2J C8 H9 SING N N 26 S2J C10 H10 SING N N 27 S2J C10 H11 SING N N 28 S2J C10 H12 SING N N 29 S2J C1 H13 SING N N 30 S2J C1 H14 SING N N 31 S2J C1 H15 SING N N 32 S2J C2 H16 SING N N 33 S2J C2 H17 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 S2J InChI InChI 1.03 "InChI=1S/C10H17N3O4/c1-3-11-10(16)13-5-4-12-9(15)7(13)6-8(14)17-2/h7H,3-6H2,1-2H3,(H,11,16)(H,12,15)/t7-/m1/s1" S2J InChIKey InChI 1.03 RSMBLBWVWNZVOE-SSDOTTSWSA-N S2J SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)N1CCNC(=O)[C@H]1CC(=O)OC" S2J SMILES CACTVS 3.385 "CCNC(=O)N1CCNC(=O)[CH]1CC(=O)OC" S2J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)N1CCNC(=O)[C@H]1CC(=O)OC" S2J SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=O)N1CCNC(=O)C1CC(=O)OC" # _pdbx_chem_comp_identifier.comp_id S2J _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 "methyl 2-[(2~{R})-1-(ethylcarbamoyl)-3-oxidanylidene-piperazin-2-yl]ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S2J "Create component" 2020-03-03 RCSB S2J "Initial release" 2020-07-01 RCSB ##