data_CN0 # _chem_comp.id CN0 _chem_comp.name "(2~{S},3~{R},4~{R},5~{S})-3,4,5-tris(oxidanyl)piperidine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N O5" _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 2020-05-08 _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 177.155 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CN0 _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 6JZ3 _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 CN0 C10 C1 C 0 1 N N N -28.413 0.210 22.576 -2.297 -0.311 -0.016 C10 CN0 1 CN0 O01 O1 O 0 1 N N N -29.776 2.245 17.558 3.320 -0.687 0.200 O01 CN0 2 CN0 C02 C2 C 0 1 N N S -29.322 1.317 18.523 1.962 -0.604 -0.235 C02 CN0 3 CN0 C03 C3 C 0 1 N N N -28.100 1.849 19.250 1.146 -1.723 0.417 C03 CN0 4 CN0 N04 N1 N 0 1 N N N -27.717 1.093 20.444 -0.254 -1.625 -0.014 N04 CN0 5 CN0 C05 C4 C 0 1 N N S -28.905 0.831 21.301 -0.851 -0.352 0.408 C05 CN0 6 CN0 C06 C5 C 0 1 N N R -29.916 0.031 20.500 -0.096 0.808 -0.245 C06 CN0 7 CN0 O07 O2 O 0 1 N N N -30.974 -0.483 21.330 -0.664 2.048 0.181 O07 CN0 8 CN0 C08 C6 C 0 1 N N R -30.440 0.883 19.410 1.377 0.751 0.172 C08 CN0 9 CN0 O09 O3 O 0 1 N N N -31.380 0.127 18.684 2.099 1.798 -0.479 O09 CN0 10 CN0 O11 O4 O 0 1 N N N -27.242 -0.294 22.549 -2.691 -1.045 -0.891 O11 CN0 11 CN0 O12 O5 O 0 1 N N N -29.144 0.232 23.588 -3.148 0.538 0.583 O12 CN0 12 CN0 H11 H1 H 0 1 N N N -30.540 1.894 17.115 3.754 -1.523 -0.022 H11 CN0 13 CN0 H21 H2 H 0 1 N N N -28.988 0.419 17.982 1.920 -0.708 -1.319 H21 CN0 14 CN0 H32 H3 H 0 1 N N N -27.252 1.834 18.549 1.552 -2.690 0.118 H32 CN0 15 CN0 H31 H4 H 0 1 N N N -28.307 2.886 19.554 1.201 -1.627 1.502 H31 CN0 16 CN0 H1 H6 H 0 1 N N N -27.314 0.221 20.166 -0.335 -1.750 -1.012 H1 CN0 17 CN0 H51 H7 H 0 1 N N N -29.366 1.798 21.551 -0.788 -0.262 1.492 H51 CN0 18 CN0 H61 H8 H 0 1 N N N -29.384 -0.817 20.045 -0.171 0.727 -1.329 H61 CN0 19 CN0 H71 H9 H 0 1 N N N -30.603 -1.024 22.017 -1.598 2.152 -0.047 H71 CN0 20 CN0 H81 H10 H 0 1 N N N -30.920 1.772 19.844 1.454 0.871 1.253 H81 CN0 21 CN0 H91 H11 H 0 1 N N N -32.085 -0.142 19.261 3.041 1.819 -0.264 H91 CN0 22 CN0 H2 H12 H 0 1 N N N -28.692 -0.180 24.315 -4.065 0.528 0.277 H2 CN0 23 # # 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 CN0 O01 C02 SING N N 1 CN0 C02 C03 SING N N 2 CN0 C02 C08 SING N N 3 CN0 O09 C08 SING N N 4 CN0 C03 N04 SING N N 5 CN0 C08 C06 SING N N 6 CN0 N04 C05 SING N N 7 CN0 C06 C05 SING N N 8 CN0 C06 O07 SING N N 9 CN0 C05 C10 SING N N 10 CN0 O11 C10 DOUB N N 11 CN0 C10 O12 SING N N 12 CN0 O01 H11 SING N N 13 CN0 C02 H21 SING N N 14 CN0 C03 H32 SING N N 15 CN0 C03 H31 SING N N 16 CN0 N04 H1 SING N N 17 CN0 C05 H51 SING N N 18 CN0 C06 H61 SING N N 19 CN0 O07 H71 SING N N 20 CN0 C08 H81 SING N N 21 CN0 O09 H91 SING N N 22 CN0 O12 H2 SING N N 23 # # 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 CN0 InChI InChI 1.03 "InChI=1S/C6H11NO5/c8-2-1-7-3(6(11)12)5(10)4(2)9/h2-5,7-10H,1H2,(H,11,12)/t2-,3-,4+,5+/m0/s1" CN0 InChIKey InChI 1.03 ZHFMVVUVCALAMY-QMKXCQHVSA-N CN0 SMILES_CANONICAL CACTVS 3.385 "O[C@H]1CN[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" CN0 SMILES CACTVS 3.385 "O[CH]1CN[CH]([CH](O)[CH]1O)C(O)=O" CN0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H]([C@H]([C@@H]([C@H](N1)C(=O)O)O)O)O" CN0 SMILES "OpenEye OEToolkits" 2.0.7 "C1C(C(C(C(N1)C(=O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id CN0 _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~{R},4~{R},5~{S})-3,4,5-tris(oxidanyl)piperidine-2-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 CN0 "Create component" 2019-05-09 PDBJ CN0 "Initial release" 2020-05-13 RCSB ##