data_LHK
#

_chem_comp.id                                   LHK
_chem_comp.name                                 "(2~{S})-2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]sulfamoylamino]pentanedioic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H14 N2 O10 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-15
_chem_comp.pdbx_modified_date                   2020-08-21
_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                       342.280
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LHK
_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       6SKH
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
LHK  OAB  O1   O  0  1  N  N  N  22.540  43.038  46.332   2.892  -2.345   0.209  OAB  LHK   1  
LHK  CAQ  C1   C  0  1  N  N  N  21.329  43.285  46.448   3.890  -1.808  -0.210  CAQ  LHK   2  
LHK  OAH  O2   O  0  1  N  N  N  20.664  43.218  47.503   4.918  -2.550  -0.652  OAH  LHK   3  
LHK  CAM  C2   C  0  1  N  N  N  20.620  43.773  45.181   3.978  -0.303  -0.243  CAM  LHK   4  
LHK  CAU  C3   C  0  1  N  N  S  19.641  44.877  45.594   2.681   0.296   0.305  CAU  LHK   5  
LHK  CAS  C4   C  0  1  N  N  N  20.339  46.282  45.713   2.816   1.794   0.387  CAS  LHK   6  
LHK  OAJ  O3   O  0  1  N  N  N  19.626  47.301  45.891   3.320   2.363   1.493  OAJ  LHK   7  
LHK  OAD  O4   O  0  1  N  N  N  21.593  46.288  45.719   2.469   2.484  -0.543  OAD  LHK   8  
LHK  NAO  N1   N  0  1  N  N  N  18.409  44.806  44.773   1.570  -0.047  -0.586  NAO  LHK   9  
LHK  SAV  S1   S  0  1  N  N  N  18.472  44.984  43.150   0.235  -0.822   0.015  SAV  LHK  10  
LHK  OAE  O5   O  0  1  N  N  N  18.627  43.618  42.433  -0.390  -1.460  -1.090  OAE  LHK  11  
LHK  OAF  O6   O  0  1  N  N  N  19.582  45.978  42.891   0.665  -1.521   1.175  OAF  LHK  12  
LHK  N    N2   N  0  1  N  N  N  16.946  45.474  42.664  -0.816   0.347   0.536  N    LHK  13  
LHK  CA   C5   C  0  1  N  N  S  16.264  44.743  41.575  -1.763   0.952  -0.404  CA   LHK  14  
LHK  C    C6   C  0  1  N  N  N  17.117  44.690  40.292  -1.625   2.452  -0.359  C    LHK  15  
LHK  OXT  O7   O  0  1  N  N  N  16.823  43.803  39.458  -1.310   3.000   0.671  OXT  LHK  16  
LHK  O    O8   O  0  1  N  N  N  18.000  45.551  40.136  -1.851   3.181  -1.464  O    LHK  17  
LHK  CB   C7   C  0  1  N  N  N  14.889  45.422  41.257  -3.189   0.559  -0.015  CB   LHK  18  
LHK  CG   C8   C  0  1  N  N  N  15.161  46.883  40.856  -3.365  -0.951  -0.181  CG   LHK  19  
LHK  CD   C9   C  0  1  N  N  N  13.892  47.601  40.379  -4.771  -1.338   0.201  CD   LHK  20  
LHK  OE2  O9   O  0  1  N  N  N  13.060  46.969  39.694  -5.551  -0.493   0.569  OE2  LHK  21  
LHK  OE1  O10  O  0  1  N  N  N  13.822  48.809  40.638  -5.155  -2.623   0.134  OE1  LHK  22  
LHK  H1   H1   H  0  1  N  N  N  21.229  42.946  48.217   4.813  -3.510  -0.614  H1   LHK  23  
LHK  H2   H2   H  0  1  N  N  N  20.072  42.941  44.714   4.818   0.025   0.370  H2   LHK  24  
LHK  H3   H3   H  0  1  N  N  N  21.357  44.172  44.469   4.126   0.029  -1.271  H3   LHK  25  
LHK  H4   H4   H  0  1  N  N  N  19.334  44.625  46.620   2.487  -0.107   1.299  H4   LHK  26  
LHK  H5   H5   H  0  1  N  N  N  20.183  48.058  46.028   3.387   3.328   1.499  H5   LHK  27  
LHK  H6   H6   H  0  1  N  N  N  17.798  45.520  45.114   1.616   0.179  -1.528  H6   LHK  28  
LHK  H7   H7   H  0  1  N  N  N  17.025  46.427  42.371  -0.805   0.630   1.464  H7   LHK  29  
LHK  H8   H8   H  0  1  N  N  N  16.067  43.711  41.902  -1.550   0.598  -1.413  H8   LHK  30  
LHK  H9   H9   H  0  1  N  N  N  18.414  45.431  39.290  -1.750   4.139  -1.386  H9   LHK  31  
LHK  H10  H10  H  0  1  N  N  N  14.244  45.393  42.147  -3.372   0.835   1.023  H10  LHK  32  
LHK  H11  H11  H  0  1  N  N  N  14.394  44.893  40.429  -3.898   1.081  -0.660  H11  LHK  33  
LHK  H12  H12  H  0  1  N  N  N  15.901  46.895  40.042  -3.182  -1.227  -1.220  H12  LHK  34  
LHK  H13  H13  H  0  1  N  N  N  15.565  47.420  41.727  -2.657  -1.472   0.463  H13  LHK  35  
LHK  H14  H14  H  0  1  N  N  N  13.042  49.175  40.237  -6.066  -2.822   0.390  H14  LHK  36  
#   #
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
LHK  OXT  C    DOUB  N  N   1  
LHK  OE2  CD   DOUB  N  N   2  
LHK  O    C    SING  N  N   3  
LHK  C    CA   SING  N  N   4  
LHK  CD   OE1  SING  N  N   5  
LHK  CD   CG   SING  N  N   6  
LHK  CG   CB   SING  N  N   7  
LHK  CB   CA   SING  N  N   8  
LHK  CA   N    SING  N  N   9  
LHK  OAE  SAV  DOUB  N  N  10  
LHK  N    SAV  SING  N  N  11  
LHK  OAF  SAV  DOUB  N  N  12  
LHK  SAV  NAO  SING  N  N  13  
LHK  NAO  CAU  SING  N  N  14  
LHK  CAM  CAU  SING  N  N  15  
LHK  CAM  CAQ  SING  N  N  16  
LHK  CAU  CAS  SING  N  N  17  
LHK  CAS  OAD  DOUB  N  N  18  
LHK  CAS  OAJ  SING  N  N  19  
LHK  OAB  CAQ  DOUB  N  N  20  
LHK  CAQ  OAH  SING  N  N  21  
LHK  OAH  H1   SING  N  N  22  
LHK  CAM  H2   SING  N  N  23  
LHK  CAM  H3   SING  N  N  24  
LHK  CAU  H4   SING  N  N  25  
LHK  OAJ  H5   SING  N  N  26  
LHK  NAO  H6   SING  N  N  27  
LHK  N    H7   SING  N  N  28  
LHK  CA   H8   SING  N  N  29  
LHK  O    H9   SING  N  N  30  
LHK  CB   H10  SING  N  N  31  
LHK  CB   H11  SING  N  N  32  
LHK  CG   H12  SING  N  N  33  
LHK  CG   H13  SING  N  N  34  
LHK  OE1  H14  SING  N  N  35  
#   #
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
LHK  InChI             InChI                 1.03   "InChI=1S/C9H14N2O10S/c12-6(13)2-1-4(8(16)17)10-22(20,21)11-5(9(18)19)3-7(14)15/h4-5,10-11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t4-,5-/m0/s1"  
LHK  InChIKey          InChI                 1.03   YMLMAINCBMGBCN-WHFBIAKZSA-N  
LHK  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)CC[C@H](N[S](=O)(=O)N[C@@H](CC(O)=O)C(O)=O)C(O)=O"  
LHK  SMILES            CACTVS                3.385  "OC(=O)CC[CH](N[S](=O)(=O)N[CH](CC(O)=O)C(O)=O)C(O)=O"  
LHK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C(CC(=O)O)[C@@H](C(=O)O)NS(=O)(=O)N[C@@H](CC(=O)O)C(=O)O"  
LHK  SMILES            "OpenEye OEToolkits"  2.0.7  "C(CC(=O)O)C(C(=O)O)NS(=O)(=O)NC(CC(=O)O)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          LHK
_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})-2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]sulfamoylamino]pentanedioic 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
LHK  "Create component"  2019-08-15  PDBE  
LHK  "Initial release"   2020-08-26  RCSB  
##
