data_JON # _chem_comp.id JON _chem_comp.name "[(2~{S})-pyrrolidin-2-yl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-14 _chem_comp.pdbx_modified_date 2019-08-02 _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 241.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JON _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 6R19 _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 JON C4 C1 C 0 1 N N S 25.720 17.158 31.286 3.564 0.116 0.633 C4 JON 1 JON C5 C2 C 0 1 N N N 22.698 13.964 26.284 -3.074 0.972 0.093 C5 JON 2 JON C6 C3 C 0 1 N N N 23.064 11.791 25.723 -4.534 -0.738 0.213 C6 JON 3 JON C7 C4 C 0 1 N N N 24.246 12.174 26.559 -3.384 -1.309 -0.588 C7 JON 4 JON C8 C5 C 0 1 N N N 24.570 16.738 32.199 4.790 0.999 0.318 C8 JON 5 JON C9 C6 C 0 1 N N N 24.625 17.743 33.355 5.950 -0.029 0.244 C9 JON 6 JON C10 C7 C 0 1 N N N 25.105 19.015 32.686 5.244 -1.252 -0.393 C10 JON 7 JON N1 N1 N 0 1 N N N 24.399 14.192 28.057 -1.116 -0.494 -0.034 N1 JON 8 JON N2 N2 N 0 1 N N N 22.235 12.863 25.658 -4.258 0.531 0.537 N2 JON 9 JON C3 C8 C 0 1 N N N 25.353 17.055 29.832 2.342 0.631 -0.132 C3 JON 10 JON N3 N3 N 0 1 N N N 26.002 18.570 31.609 3.888 -1.254 0.196 N3 JON 11 JON C1 C9 C 0 1 N N S 24.111 13.713 26.739 -2.385 -0.137 -0.673 C1 JON 12 JON C2 C10 C 0 1 N N N 24.861 15.439 28.257 0.007 0.185 -0.341 C2 JON 13 JON O1 O1 O 0 1 N N N 24.952 15.682 29.588 1.173 -0.143 0.246 O1 JON 14 JON O2 O2 O 0 1 N N N 25.302 16.204 27.419 -0.033 1.093 -1.148 O2 JON 15 JON O3 O3 O 0 1 N N N 22.833 10.747 25.136 -5.545 -1.336 0.514 O3 JON 16 JON O4 O4 O 0 1 N N N 22.065 14.994 26.332 -2.627 2.084 0.272 O4 JON 17 JON H1 H1 H 0 1 N N N 26.603 16.535 31.495 3.365 0.127 1.704 H1 JON 18 JON H2 H2 H 0 1 N N N 24.215 11.664 27.533 -2.938 -2.157 -0.069 H2 JON 19 JON H3 H3 H 0 1 N N N 25.185 11.923 26.043 -3.718 -1.600 -1.584 H3 JON 20 JON H4 H4 H 0 1 N N N 23.608 16.803 31.670 4.664 1.507 -0.638 H4 JON 21 JON H5 H5 H 0 1 N N N 24.718 15.712 32.566 4.963 1.718 1.118 H5 JON 22 JON H6 H6 H 0 1 N N N 23.630 17.884 33.803 6.754 0.335 -0.397 H6 JON 23 JON H7 H7 H 0 1 N N N 25.333 17.414 34.130 6.325 -0.267 1.239 H7 JON 24 JON H8 H8 H 0 1 N N N 25.648 19.647 33.404 5.188 -1.137 -1.475 H8 JON 25 JON H9 H9 H 0 1 N N N 24.255 19.578 32.272 5.773 -2.170 -0.137 H9 JON 26 JON H10 H10 H 0 1 N N N 24.254 13.589 28.842 -1.084 -1.218 0.610 H10 JON 27 JON H11 H11 H 0 1 N N N 21.354 12.839 25.185 -4.865 1.085 1.051 H11 JON 28 JON H12 H12 H 0 1 N N N 26.220 17.312 29.205 2.178 1.680 0.110 H12 JON 29 JON H13 H13 H 0 1 N N N 24.521 17.737 29.604 2.515 0.527 -1.204 H13 JON 30 JON H14 H14 H 0 1 N N N 26.952 18.660 31.908 3.830 -1.902 0.967 H14 JON 31 JON H16 H16 H 0 1 N N N 24.794 14.193 26.022 -2.224 0.156 -1.710 H16 JON 32 # # 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 JON O3 C6 DOUB N N 1 JON N2 C6 SING N N 2 JON N2 C5 SING N N 3 JON C6 C7 SING N N 4 JON C5 O4 DOUB N N 5 JON C5 C1 SING N N 6 JON C7 C1 SING N N 7 JON C1 N1 SING N N 8 JON O2 C2 DOUB N N 9 JON N1 C2 SING N N 10 JON C2 O1 SING N N 11 JON O1 C3 SING N N 12 JON C3 C4 SING N N 13 JON C4 N3 SING N N 14 JON C4 C8 SING N N 15 JON N3 C10 SING N N 16 JON C8 C9 SING N N 17 JON C10 C9 SING N N 18 JON C4 H1 SING N N 19 JON C7 H2 SING N N 20 JON C7 H3 SING N N 21 JON C8 H4 SING N N 22 JON C8 H5 SING N N 23 JON C9 H6 SING N N 24 JON C9 H7 SING N N 25 JON C10 H8 SING N N 26 JON C10 H9 SING N N 27 JON N1 H10 SING N N 28 JON N2 H11 SING N N 29 JON C3 H12 SING N N 30 JON C3 H13 SING N N 31 JON N3 H14 SING N N 32 JON C1 H16 SING N N 33 # # 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 JON InChI InChI 1.03 "InChI=1S/C10H15N3O4/c14-8-4-7(9(15)13-8)12-10(16)17-5-6-2-1-3-11-6/h6-7,11H,1-5H2,(H,12,16)(H,13,14,15)/t6-,7-/m0/s1" JON InChIKey InChI 1.03 BROVZDKFOULGAP-BQBZGAKWSA-N JON SMILES_CANONICAL CACTVS 3.385 "O=C1C[C@H](NC(=O)OC[C@@H]2CCCN2)C(=O)N1" JON SMILES CACTVS 3.385 "O=C1C[CH](NC(=O)OC[CH]2CCCN2)C(=O)N1" JON SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@H](NC1)COC(=O)N[C@H]2CC(=O)NC2=O" JON SMILES "OpenEye OEToolkits" 2.0.7 "C1CC(NC1)COC(=O)NC2CC(=O)NC2=O" # _pdbx_chem_comp_identifier.comp_id JON _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 "[(2~{S})-pyrrolidin-2-yl]methyl ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-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 JON "Create component" 2019-03-14 RCSB JON "Initial release" 2019-08-07 RCSB ##