data_CKU # _chem_comp.id CKU _chem_comp.name "(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-1-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 CKU _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 6JZ7 _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 CKU C10 C1 C 0 1 N N S 155.737 -864.391 272.667 -1.166 -0.487 0.394 C10 CKU 1 CKU C01 C2 C 0 1 N N N 157.440 -862.951 267.180 5.005 -0.917 -0.085 C01 CKU 2 CKU C02 C3 C 0 1 N N N 157.056 -862.150 268.441 3.709 -0.246 0.375 C02 CKU 3 CKU C03 C4 C 0 1 N N N 157.521 -862.852 269.678 2.513 -0.959 -0.257 C03 CKU 4 CKU N04 N1 N 0 1 N N N 156.387 -863.205 270.556 1.269 -0.315 0.185 N04 CKU 5 CKU C05 C5 C 0 1 N N N 155.414 -864.060 269.831 1.176 1.057 -0.329 C05 CKU 6 CKU C06 C6 C 0 1 N N R 154.307 -864.575 270.742 -0.056 1.745 0.268 C06 CKU 7 CKU O07 O1 O 0 1 N N N 153.445 -865.445 269.990 -0.157 3.073 -0.248 O07 CKU 8 CKU C08 C7 C 0 1 N N R 154.873 -865.317 271.893 -1.310 0.952 -0.110 C08 CKU 9 CKU O09 O2 O 0 1 N N N 153.819 -865.839 272.746 -2.456 1.556 0.492 O09 CKU 10 CKU C11 C8 C 0 1 N N N 156.894 -863.866 271.784 0.097 -1.109 -0.206 C11 CKU 11 CKU C12 C9 C 0 1 N N N 156.335 -864.979 273.931 -2.370 -1.290 -0.025 C12 CKU 12 CKU O13 O3 O 0 1 N N N 155.672 -864.963 274.953 -2.461 -2.587 0.307 O13 CKU 13 CKU O14 O4 O 0 1 N N N 157.428 -865.513 273.901 -3.254 -0.766 -0.661 O14 CKU 14 CKU H1 H1 H 0 1 N N N 155.129 -863.522 272.959 -1.090 -0.486 1.481 H1 CKU 15 CKU H2 H2 H 0 1 N N N 157.089 -862.417 266.285 5.079 -0.858 -1.171 H2 CKU 16 CKU H3 H3 H 0 1 N N N 158.533 -863.062 267.135 5.857 -0.409 0.366 H3 CKU 17 CKU H4 H4 H 0 1 N N N 156.972 -863.946 267.221 5.002 -1.963 0.222 H4 CKU 18 CKU H5 H5 H 0 1 N N N 157.524 -861.156 268.393 3.635 -0.305 1.461 H5 CKU 19 CKU H6 H6 H 0 1 N N N 155.962 -862.039 268.479 3.713 0.800 0.068 H6 CKU 20 CKU H7 H7 H 0 1 N N N 158.050 -863.772 269.390 2.587 -0.900 -1.343 H7 CKU 21 CKU H8 H8 H 0 1 N N N 158.207 -862.191 270.228 2.509 -2.005 0.050 H8 CKU 22 CKU H10 H10 H 0 1 N N N 154.960 -863.471 269.021 2.072 1.612 -0.050 H10 CKU 23 CKU H11 H11 H 0 1 N N N 155.949 -864.921 269.403 1.088 1.033 -1.415 H11 CKU 24 CKU H12 H12 H 0 1 N N N 153.732 -863.715 271.116 0.039 1.781 1.353 H12 CKU 25 CKU H13 H13 H 0 1 N N N 152.752 -865.769 270.553 0.606 3.632 -0.049 H13 CKU 26 CKU H14 H14 H 0 1 N N N 155.486 -866.149 271.517 -1.426 0.948 -1.194 H14 CKU 27 CKU H15 H15 H 0 1 N N N 154.205 -866.310 273.475 -2.606 2.472 0.221 H15 CKU 28 CKU H16 H16 H 0 1 N N N 157.535 -864.712 271.495 0.210 -2.129 0.163 H16 CKU 29 CKU H17 H17 H 0 1 N N N 157.484 -863.140 272.363 0.014 -1.123 -1.293 H17 CKU 30 CKU H18 H18 H 0 1 N N N 156.145 -865.410 275.645 -3.252 -3.060 0.016 H18 CKU 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 CKU C01 C02 SING N N 1 CKU C02 C03 SING N N 2 CKU C03 N04 SING N N 3 CKU C05 N04 SING N N 4 CKU C05 C06 SING N N 5 CKU O07 C06 SING N N 6 CKU N04 C11 SING N N 7 CKU C06 C08 SING N N 8 CKU C11 C10 SING N N 9 CKU C08 C10 SING N N 10 CKU C08 O09 SING N N 11 CKU C10 C12 SING N N 12 CKU O14 C12 DOUB N N 13 CKU C12 O13 SING N N 14 CKU C10 H1 SING N N 15 CKU C01 H2 SING N N 16 CKU C01 H3 SING N N 17 CKU C01 H4 SING N N 18 CKU C02 H5 SING N N 19 CKU C02 H6 SING N N 20 CKU C03 H7 SING N N 21 CKU C03 H8 SING N N 22 CKU C05 H10 SING N N 23 CKU C05 H11 SING N N 24 CKU C06 H12 SING N N 25 CKU O07 H13 SING N N 26 CKU C08 H14 SING N N 27 CKU O09 H15 SING N N 28 CKU C11 H16 SING N N 29 CKU C11 H17 SING N N 30 CKU O13 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 CKU InChI InChI 1.03 "InChI=1S/C9H17NO4/c1-2-3-10-4-6(9(13)14)8(12)7(11)5-10/h6-8,11-12H,2-5H2,1H3,(H,13,14)/t6-,7+,8+/m0/s1" CKU InChIKey InChI 1.03 RNWXBQBXRPVHBZ-XLPZGREQSA-N CKU SMILES_CANONICAL CACTVS 3.385 "CCCN1C[C@@H](O)[C@H](O)[C@H](C1)C(O)=O" CKU SMILES CACTVS 3.385 "CCCN1C[CH](O)[CH](O)[CH](C1)C(O)=O" CKU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCN1C[C@@H]([C@H]([C@@H](C1)O)O)C(=O)O" CKU SMILES "OpenEye OEToolkits" 2.0.7 "CCCN1CC(C(C(C1)O)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id CKU _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 "(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-1-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 CKU "Create component" 2019-05-09 PDBJ CKU "Initial release" 2020-06-10 RCSB ##