data_CKX # _chem_comp.id CKX _chem_comp.name "(2~{S},3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-2-propyl-piperidine-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H17 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-09 _chem_comp.pdbx_modified_date 2020-06-05 _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 203.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CKX _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 6JZ6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 CKX N N1 N 0 1 N N N 124.526 -880.851 303.117 0.400 1.805 0.255 N CKX 1 CKX C10 C1 C 0 1 N N N 125.438 -881.709 307.242 4.569 0.619 0.276 C10 CKX 2 CKX C2 C2 C 0 1 N N N 123.856 -880.264 301.957 -0.904 2.213 -0.280 C2 CKX 3 CKX C3 C3 C 0 1 N N R 124.880 -879.734 300.939 -1.992 1.277 0.253 C3 CKX 4 CKX C4 C4 C 0 1 N N R 126.001 -878.939 301.607 -1.673 -0.160 -0.169 C4 CKX 5 CKX C5 C5 C 0 1 N N S 126.680 -879.838 302.640 -0.288 -0.543 0.361 C5 CKX 6 CKX C6 C6 C 0 1 N N N 127.900 -879.158 303.206 0.058 -1.936 -0.099 C6 CKX 7 CKX C7 C7 C 0 1 N N S 125.630 -880.119 303.719 0.749 0.445 -0.175 C7 CKX 8 CKX C8 C8 C 0 1 N N N 126.122 -880.876 304.956 2.132 0.078 0.367 C8 CKX 9 CKX C9 C9 C 0 1 N N N 124.965 -881.113 305.930 3.187 0.987 -0.266 C9 CKX 10 CKX O3 O1 O 0 1 N N N 124.203 -878.908 299.980 -3.258 1.662 -0.285 O3 CKX 11 CKX O4 O2 O 0 1 N N N 126.926 -878.389 300.644 -2.654 -1.046 0.375 O4 CKX 12 CKX O61 O3 O 0 1 N N N 129.018 -879.316 302.706 1.037 -2.120 -0.783 O61 CKX 13 CKX O62 O4 O 0 1 N N N 127.766 -878.352 304.262 -0.720 -2.972 0.250 O62 CKX 14 CKX H1 H1 H 0 1 N N N 123.833 -880.978 303.827 1.120 2.463 -0.005 H1 CKX 15 CKX H3 H3 H 0 1 N N N 124.576 -881.861 307.908 4.791 -0.420 0.032 H3 CKX 16 CKX H4 H4 H 0 1 N N N 125.928 -882.675 307.050 5.321 1.266 -0.175 H4 CKX 17 CKX H5 H5 H 0 1 N N N 126.153 -881.023 307.719 4.581 0.749 1.359 H5 CKX 18 CKX H6 H6 H 0 1 N N N 123.219 -879.432 302.292 -1.121 3.235 0.030 H6 CKX 19 CKX H7 H7 H 0 1 N N N 123.233 -881.032 301.475 -0.882 2.161 -1.369 H7 CKX 20 CKX H8 H8 H 0 1 N N N 125.329 -880.597 300.426 -2.023 1.339 1.340 H8 CKX 21 CKX H9 H9 H 0 1 N N N 125.533 -878.107 302.153 -1.679 -0.230 -1.256 H9 CKX 22 CKX H10 H10 H 0 1 N N N 126.973 -880.785 302.163 -0.294 -0.511 1.451 H10 CKX 23 CKX H11 H11 H 0 1 N N N 125.249 -879.146 304.063 0.764 0.402 -1.264 H11 CKX 24 CKX H12 H12 H 0 1 N N N 126.539 -881.845 304.646 2.144 0.207 1.450 H12 CKX 25 CKX H13 H13 H 0 1 N N N 126.902 -880.284 305.457 2.354 -0.961 0.124 H13 CKX 26 CKX H14 H14 H 0 1 N N N 124.471 -880.152 306.135 2.965 2.026 -0.023 H14 CKX 27 CKX H15 H15 H 0 1 N N N 124.246 -881.804 305.465 3.175 0.857 -1.349 H15 CKX 28 CKX H16 H16 H 0 1 N N N 123.507 -879.406 299.567 -3.525 2.564 -0.058 H16 CKX 29 CKX H17 H17 H 0 1 N N N 127.605 -877.904 301.098 -3.557 -0.857 0.085 H17 CKX 30 CKX H18 H18 H 0 1 N N N 128.613 -877.989 304.494 -0.458 -3.846 -0.068 H18 CKX 31 # # 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 CKX O3 C3 SING N N 1 CKX O4 C4 SING N N 2 CKX C3 C4 SING N N 3 CKX C3 C2 SING N N 4 CKX C4 C5 SING N N 5 CKX C2 N SING N N 6 CKX C5 C6 SING N N 7 CKX C5 C7 SING N N 8 CKX O61 C6 DOUB N N 9 CKX N C7 SING N N 10 CKX C6 O62 SING N N 11 CKX C7 C8 SING N N 12 CKX C8 C9 SING N N 13 CKX C9 C10 SING N N 14 CKX N H1 SING N N 15 CKX C10 H3 SING N N 16 CKX C10 H4 SING N N 17 CKX C10 H5 SING N N 18 CKX C2 H6 SING N N 19 CKX C2 H7 SING N N 20 CKX C3 H8 SING N N 21 CKX C4 H9 SING N N 22 CKX C5 H10 SING N N 23 CKX C7 H11 SING N N 24 CKX C8 H12 SING N N 25 CKX C8 H13 SING N N 26 CKX C9 H14 SING N N 27 CKX C9 H15 SING N N 28 CKX O3 H16 SING N N 29 CKX O4 H17 SING N N 30 CKX O62 H18 SING N N 31 # # 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 CKX InChI InChI 1.03 "InChI=1S/C9H17NO4/c1-2-3-5-7(9(13)14)8(12)6(11)4-10-5/h5-8,10-12H,2-4H2,1H3,(H,13,14)/t5-,6+,7-,8-/m0/s1" CKX InChIKey InChI 1.03 FBBVTGIVZAYALR-YWIQKCBGSA-N CKX SMILES_CANONICAL CACTVS 3.385 "CCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(O)=O" CKX SMILES CACTVS 3.385 "CCC[CH]1NC[CH](O)[CH](O)[CH]1C(O)=O" CKX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC[C@H]1[C@@H]([C@H]([C@@H](CN1)O)O)C(=O)O" CKX SMILES "OpenEye OEToolkits" 2.0.7 "CCCC1C(C(C(CN1)O)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id CKX _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},3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-2-propyl-piperidine-3-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CKX "Create component" 2019-05-09 PDBJ CKX "Initial release" 2020-06-10 RCSB ##