data_P2S
#

_chem_comp.id                                   P2S
_chem_comp.name                                 "(2S)-2-AMINO-4-[[(2R)-2-CARBOXYBUTYL](PHOSPHONO)SULFONIMIDOYL]BUTANOIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H19 N2 O8 P S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "N-PHOSPHORYL (2S)-2-AMINO-4-[(2S)-2-CARBOXYBUTYL-(R)-SULFONIMIDOYL]BUTANOIC ACID"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2004-02-13
_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                       346.295
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    P2S
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1VA6
_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
P2S  OP3  OP3  O  0  1  N  N  N  29.653  -0.371   0.883   1.386  -2.275   1.089  OP3  P2S   1  
P2S  P    P    P  0  1  N  N  N  30.162   0.497  -0.311   0.303  -2.196   0.083  P    P2S   2  
P2S  OP1  OP1  O  0  1  N  N  N  31.017   1.660   0.255  -1.117  -2.439   0.803  OP1  P2S   3  
P2S  OP2  OP2  O  0  1  N  N  N  31.076  -0.429  -1.349   0.533  -3.324  -1.043  OP2  P2S   4  
P2S  NS   NS   N  0  1  N  N  N  28.864   1.201  -1.040   0.314  -0.714  -0.618  NS   P2S   5  
P2S  S    S    S  0  1  N  N  N  28.434   0.625  -2.498   0.210   0.513   0.228  S    P2S   6  
P2S  OS   OS   O  0  1  N  N  N  28.254  -0.941  -2.414   0.176   0.063   1.576  OS   P2S   7  
P2S  CD   CD   C  0  1  N  N  N  29.676   0.970  -3.733   1.623   1.566  -0.202  CD   P2S   8  
P2S  CE   CE   C  0  1  N  N  S  29.493   0.467  -5.055   2.925   0.831   0.124  CE   P2S   9  
P2S  C2   C2   C  0  1  N  N  N  30.369  -0.593  -5.424   4.088   1.776  -0.036  C2   P2S  10  
P2S  O2T  O2T  O  0  1  N  N  N  31.392  -0.897  -4.702   3.896   2.919  -0.376  O2T  P2S  11  
P2S  O2   O2   O  0  1  N  N  N  30.093  -1.308  -6.448   5.338   1.347   0.199  O2   P2S  12  
P2S  CF   CF   C  0  1  N  N  N  29.651   1.489  -6.039   3.094  -0.353  -0.830  CF   P2S  13  
P2S  CH   CH   C  0  1  N  N  N  30.994   1.862  -6.047   4.299  -1.190  -0.394  CH   P2S  14  
P2S  CG   CG   C  0  1  N  N  N  26.989   1.450  -2.851  -1.267   1.408  -0.327  CG   P2S  15  
P2S  CB   CB   C  0  1  N  N  N  25.901   1.291  -1.918  -2.515   0.584  -0.001  CB   P2S  16  
P2S  CA   CA   C  0  1  N  N  S  24.720   1.868  -2.486  -3.760   1.339  -0.470  CA   P2S  17  
P2S  N    N    N  0  1  N  N  N  24.848   3.191  -2.773  -3.901   2.580   0.303  N    P2S  18  
P2S  C1   C1   C  0  1  N  N  N  23.617   1.734  -1.580  -4.979   0.477  -0.261  C1   P2S  19  
P2S  O1   O1   O  0  1  N  N  N  23.569   0.760  -0.752  -5.275  -0.492  -1.142  O1   P2S  20  
P2S  O1T  O1T  O  0  1  N  N  N  22.649   2.573  -1.630  -5.689   0.657   0.700  O1T  P2S  21  
P2S  HP1  HP1  H  0  1  N  N  N  31.327   2.188  -0.471  -1.785  -2.460   0.104  HP1  P2S  22  
P2S  HP2  HP2  H  0  1  N  N  N  31.386   0.099  -2.075   0.519  -4.178  -0.590  HP2  P2S  23  
P2S  HD1  1HD  H  0  1  N  N  N  30.666   0.628  -3.352   1.574   2.491   0.372  HD1  P2S  24  
P2S  HD2  2HD  H  0  1  N  N  N  29.833   2.073  -3.786   1.593   1.797  -1.267  HD2  P2S  25  
P2S  HE   HE   H  0  1  N  N  N  28.451   0.072  -5.029   2.890   0.468   1.151  HE   P2S  26  
P2S  HO2  HO2  H  0  1  N  N  N  30.678  -2.015  -6.694   6.085   1.953   0.096  HO2  P2S  27  
P2S  HF1  1HF  H  0  1  N  N  N  28.962   2.352  -5.883   3.256   0.016  -1.843  HF1  P2S  28  
P2S  HF2  2HF  H  0  1  N  N  N  29.279   1.184  -7.045   2.196  -0.970  -0.807  HF2  P2S  29  
P2S  HH1  1HH  H  0  1  N  N  N  31.683   0.999  -6.203   5.197  -0.573  -0.418  HH1  P2S  30  
P2S  HH2  2HH  H  0  1  N  N  N  31.117   2.660  -6.816   4.138  -1.559   0.618  HH2  P2S  31  
P2S  HH3  3HH  H  0  1  N  N  N  31.366   2.167  -5.041   4.420  -2.034  -1.074  HH3  P2S  32  
P2S  HG1  1HG  H  0  1  N  N  N  26.644   1.175  -3.875  -1.323   2.369   0.183  HG1  P2S  33  
P2S  HG2  2HG  H  0  1  N  N  N  27.204   2.535  -2.990  -1.210   1.570  -1.404  HG2  P2S  34  
P2S  HB1  1HB  H  0  1  N  N  N  26.138   1.709  -0.912  -2.459  -0.377  -0.511  HB1  P2S  35  
P2S  HB2  2HB  H  0  1  N  N  N  25.752   0.229  -1.613  -2.572   0.422   1.075  HB2  P2S  36  
P2S  HA   HA   H  0  1  N  N  N  24.546   1.313  -3.437  -3.663   1.579  -1.528  HA   P2S  37  
P2S  HN1  1HN  H  0  1  N  N  N  25.655   3.354  -3.375  -4.783   2.990   0.036  HN1  P2S  38  
P2S  HN2  2HN  H  0  1  N  N  N  24.007   3.602  -3.178  -3.988   2.311   1.272  HN2  P2S  39  
P2S  HO1  HO1  H  0  1  N  N  N  22.838   0.671  -0.152  -6.056  -1.045  -1.007  HO1  P2S  40  
#   #
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
P2S  OP3  P    DOUB  N  N   1  
P2S  P    OP1  SING  N  N   2  
P2S  P    OP2  SING  N  N   3  
P2S  P    NS   SING  N  N   4  
P2S  OP1  HP1  SING  N  N   5  
P2S  OP2  HP2  SING  N  N   6  
P2S  NS   S    DOUB  N  N   7  
P2S  S    OS   DOUB  N  N   8  
P2S  S    CD   SING  N  N   9  
P2S  S    CG   SING  N  N  10  
P2S  CD   CE   SING  N  N  11  
P2S  CD   HD1  SING  N  N  12  
P2S  CD   HD2  SING  N  N  13  
P2S  CE   C2   SING  N  N  14  
P2S  CE   CF   SING  N  N  15  
P2S  CE   HE   SING  N  N  16  
P2S  C2   O2T  DOUB  N  N  17  
P2S  C2   O2   SING  N  N  18  
P2S  O2   HO2  SING  N  N  19  
P2S  CF   CH   SING  N  N  20  
P2S  CF   HF1  SING  N  N  21  
P2S  CF   HF2  SING  N  N  22  
P2S  CH   HH1  SING  N  N  23  
P2S  CH   HH2  SING  N  N  24  
P2S  CH   HH3  SING  N  N  25  
P2S  CG   CB   SING  N  N  26  
P2S  CG   HG1  SING  N  N  27  
P2S  CG   HG2  SING  N  N  28  
P2S  CB   CA   SING  N  N  29  
P2S  CB   HB1  SING  N  N  30  
P2S  CB   HB2  SING  N  N  31  
P2S  CA   N    SING  N  N  32  
P2S  CA   C1   SING  N  N  33  
P2S  CA   HA   SING  N  N  34  
P2S  N    HN1  SING  N  N  35  
P2S  N    HN2  SING  N  N  36  
P2S  C1   O1   SING  N  N  37  
P2S  C1   O1T  DOUB  N  N  38  
P2S  O1   HO1  SING  N  N  39  
#   #
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
P2S  SMILES            ACDLabs               10.04  "O=P(N=S(=O)(CC(C(=O)O)CC)CCC(C(=O)O)N)(O)O"  
P2S  SMILES_CANONICAL  CACTVS                3.341  "CC[C@H](C[S](=O)(CC[C@H](N)C(O)=O)=N[P](O)(O)=O)C(O)=O"  
P2S  SMILES            CACTVS                3.341  "CC[CH](C[S](=O)(CC[CH](N)C(O)=O)=N[P](O)(O)=O)C(O)=O"  
P2S  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CC[C@H](C[S@](=NP(=O)(O)O)(=O)CC[C@@H](C(=O)O)N)C(=O)O"  
P2S  SMILES            "OpenEye OEToolkits"  1.5.0  "CCC(CS(=NP(=O)(O)O)(=O)CCC(C(=O)O)N)C(=O)O"  
P2S  InChI             InChI                 1.03   "InChI=1S/C9H19N2O8PS/c1-2-6(8(12)13)5-21(19,11-20(16,17)18)4-3-7(10)9(14)15/h6-7H,2-5,10H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7+,21-/m1/s1"  
P2S  InChIKey          InChI                 1.03   LVBQTRQMXKDEFG-CRRUPIIHSA-N  
#   #
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
P2S  "SYSTEMATIC NAME"  ACDLabs               10.04  "(2S)-2-amino-4-{S-[(2S)-2-carboxybutyl]-N-phosphonosulfonimidoyl}butanoic acid"  
P2S  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2S)-2-[[S-[(3S)-3-amino-4-hydroxy-4-oxo-butyl]-N-phosphono-sulfonimidoyl]methyl]butanoic 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
P2S  "Create component"   2004-02-13  RCSB  
P2S  "Modify descriptor"  2011-06-04  RCSB  
P2S  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     P2S
_pdbx_chem_comp_synonyms.name        "N-PHOSPHORYL (2S)-2-AMINO-4-[(2S)-2-CARBOXYBUTYL-(R)-SULFONIMIDOYL]BUTANOIC ACID"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
