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  
##
