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  
##
