data_CKT
#

_chem_comp.id                                   CKT
_chem_comp.name                                 Cys-ketimine
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H15 N2 O7 P S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-sulfanylpropanoic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-18
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       350.285
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CKT
_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       6O13
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
CKT  C01  C1   C  0  1  N  N  N  24.695  47.306  9.104   0.909   4.628  -0.784  C01  CKT   1  
CKT  C02  C2   C  0  1  Y  N  N  25.469  46.756  7.907   0.179   3.352  -0.454  C02  CKT   2  
CKT  C04  C3   C  0  1  Y  N  N  26.367  44.931  6.789  -1.779   2.139  -0.484  C04  CKT   3  
CKT  C05  C4   C  0  1  Y  N  N  26.843  45.750  5.792  -1.170   1.059   0.130  C05  CKT   4  
CKT  C06  C5   C  0  1  N  N  N  27.636  45.188  4.613  -1.957  -0.190   0.432  C06  CKT   5  
CKT  C12  C6   C  0  1  Y  N  N  26.627  47.111  5.881   0.171   1.142   0.468  C12  CKT   6  
CKT  C13  C7   C  0  1  N  N  N  27.158  47.982  4.769   0.871  -0.013   1.137  C13  CKT   7  
CKT  C15  C8   C  0  1  N  N  N  26.205  49.920  3.828   2.707  -1.074   0.059  C15  CKT   8  
CKT  C16  C9   C  0  1  N  N  N  25.993  51.410  3.988   3.296  -1.863  -1.050  C16  CKT   9  
CKT  C19  C10  C  0  1  N  N  N  25.508  49.190  2.638   3.601  -0.482   1.118  C19  CKT  10  
CKT  C21  C11  C  0  1  Y  N  N  25.938  47.635  6.945   0.858   2.315   0.168  C21  CKT  11  
CKT  N03  N1   N  0  1  Y  N  N  25.695  45.456  7.800  -1.099   3.236  -0.754  N03  CKT  12  
CKT  N14  N2   N  0  1  N  N  N  26.842  49.388  4.778   1.441  -0.896   0.116  N14  CKT  13  
CKT  O07  O1   O  0  1  N  N  N  28.996  45.274  4.974  -3.305  -0.022  -0.012  O07  CKT  14  
CKT  O09  O2   O  0  1  N  N  N  31.511  45.310  4.412  -4.033  -2.441  -0.744  O09  CKT  15  
CKT  O10  O3   O  0  1  N  N  N  29.880  45.510  2.559  -4.521  -1.565   1.573  O10  CKT  16  
CKT  O11  O4   O  0  1  N  N  N  30.204  43.355  3.694  -5.852  -0.587  -0.336  O11  CKT  17  
CKT  O17  O5   O  0  1  N  N  N  26.429  52.183  3.089   4.482  -2.119  -1.050  O17  CKT  18  
CKT  O18  O6   O  0  1  N  N  N  25.425  51.844  5.018   2.513  -2.297  -2.056  O18  CKT  19  
CKT  O22  O7   O  0  1  N  N  N  25.745  49.006  6.990   2.174   2.441   0.480  O22  CKT  20  
CKT  P08  P1   P  0  1  N  N  N  30.171  44.868  3.896  -4.430  -1.163   0.152  P08  CKT  21  
CKT  S20  S1   S  0  1  N  N  N  26.479  48.516  1.248   5.300  -1.066   0.872  S20  CKT  22  
CKT  H1   H1   H  0  1  N  N  N  24.408  46.477  9.768   1.340   4.552  -1.782  H1   CKT  23  
CKT  H2   H2   H  0  1  N  N  N  25.329  48.015  9.656   0.211   5.465  -0.752  H2   CKT  24  
CKT  H3   H3   H  0  1  N  N  N  23.790  47.822  8.750   1.704   4.791  -0.056  H3   CKT  25  
CKT  H4   H4   H  0  1  N  N  N  26.541  43.866  6.747  -2.825   2.082  -0.745  H4   CKT  26  
CKT  H5   H5   H  0  1  N  N  N  27.444  45.782  3.707  -1.507  -1.037  -0.084  H5   CKT  27  
CKT  H6   H6   H  0  1  N  N  N  27.356  44.140  4.431  -1.949  -0.373   1.507  H6   CKT  28  
CKT  H7   H7   H  0  1  N  N  N  26.774  47.570  3.824   1.668   0.366   1.775  H7   CKT  29  
CKT  H8   H8   H  0  1  N  N  N  28.255  47.897  4.787   0.155  -0.571   1.741  H8   CKT  30  
CKT  H9   H9   H  0  1  N  N  N  24.798  49.909  2.203   3.576   0.605   1.048  H9   CKT  31  
CKT  H10  H10  H  0  1  N  N  N  24.954  48.344  3.072   3.250  -0.790   2.103  H10  CKT  32  
CKT  H11  H11  H  0  1  N  N  N  31.909  45.908  3.790  -3.955  -2.250  -1.689  H11  CKT  33  
CKT  H12  H12  H  0  1  N  N  N  30.036  43.153  2.781  -6.578  -1.222  -0.265  H12  CKT  34  
CKT  H13  H13  H  0  1  N  N  N  25.393  52.793  4.986   2.942  -2.808  -2.757  H13  CKT  35  
CKT  H14  H14  H  0  1  N  N  N  25.257  49.232  7.773   2.774   2.148  -0.219  H14  CKT  36  
CKT  H15  H15  H  0  1  N  N  N  25.552  48.005  0.494   5.973  -0.468   1.871  H15  CKT  37  
#   #
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
CKT  S20  C19  SING  N  N   1  
CKT  O10  P08  DOUB  N  N   2  
CKT  C19  C15  SING  N  N   3  
CKT  O17  C16  DOUB  N  N   4  
CKT  O11  P08  SING  N  N   5  
CKT  C15  C16  SING  N  N   6  
CKT  C15  N14  DOUB  N  N   7  
CKT  P08  O09  SING  N  N   8  
CKT  P08  O07  SING  N  N   9  
CKT  C16  O18  SING  N  N  10  
CKT  C06  O07  SING  N  N  11  
CKT  C06  C05  SING  N  N  12  
CKT  C13  N14  SING  N  N  13  
CKT  C13  C12  SING  N  N  14  
CKT  C05  C12  DOUB  Y  N  15  
CKT  C05  C04  SING  Y  N  16  
CKT  C12  C21  SING  Y  N  17  
CKT  C04  N03  DOUB  Y  N  18  
CKT  C21  O22  SING  N  N  19  
CKT  C21  C02  DOUB  Y  N  20  
CKT  N03  C02  SING  Y  N  21  
CKT  C02  C01  SING  N  N  22  
CKT  C01  H1   SING  N  N  23  
CKT  C01  H2   SING  N  N  24  
CKT  C01  H3   SING  N  N  25  
CKT  C04  H4   SING  N  N  26  
CKT  C06  H5   SING  N  N  27  
CKT  C06  H6   SING  N  N  28  
CKT  C13  H7   SING  N  N  29  
CKT  C13  H8   SING  N  N  30  
CKT  C19  H9   SING  N  N  31  
CKT  C19  H10  SING  N  N  32  
CKT  O09  H11  SING  N  N  33  
CKT  O11  H12  SING  N  N  34  
CKT  O18  H13  SING  N  N  35  
CKT  O22  H14  SING  N  N  36  
CKT  S20  H15  SING  N  N  37  
#   #
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
CKT  SMILES            ACDLabs               12.01  "Cc1c(c(c(cn1)COP(O)(=O)O)C\N=C(\C(O)=O)CS)O"  
CKT  InChI             InChI                 1.03   "InChI=1S/C11H15N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2,14,22H,3-5H2,1H3,(H,15,16)(H2,17,18,19)/b13-9+"  
CKT  InChIKey          InChI                 1.03   KPYIACOPTFGBII-UKTHLTGXSA-N  
CKT  SMILES_CANONICAL  CACTVS                3.385  "Cc1ncc(CO[P](O)(O)=O)c(CN=C(CS)C(O)=O)c1O"  
CKT  SMILES            CACTVS                3.385  "Cc1ncc(CO[P](O)(O)=O)c(CN=C(CS)C(O)=O)c1O"  
CKT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CS)/C(=O)O)O"  
CKT  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CS)C(=O)O)O"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
CKT  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-sulfanylpropanoic acid"  
CKT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{Z})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]-3-sulfanyl-propanoic 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
CKT  "Create component"  2019-02-18  RCSB  
CKT  "Initial release"   2019-07-03  RCSB  
CKT  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CKT
_pdbx_chem_comp_synonyms.name        "(2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-sulfanylpropanoic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
