data_P3S
# 
_chem_comp.id                                    P3S 
_chem_comp.name                                  "L-METHIONINE-S-SULFOXIMINE PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H13 N2 O6 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-23 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        260.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P3S 
_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        2BVC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
P3S O3A  O3A  O 0 1 N N N -22.538 84.162 22.062 0.734  -1.163 4.364  O3A  P3S 1  
P3S PA   PA   P 0 1 N N N -23.450 82.967 21.982 0.031  -0.155 3.323  PA   P3S 2  
P3S O1A  O1A  O 0 1 N N N -22.931 81.826 21.149 -1.430 -0.150 3.551  O1A  P3S 3  
P3S O2A  O2A  O 0 1 N N N -24.881 83.348 21.658 0.613  1.330  3.539  O2A  P3S 4  
P3S NE   NE   N 0 1 N N N -23.507 82.262 23.510 0.343  -0.647 1.790  NE   P3S 5  
P3S SD   SD   S 0 1 N N N -23.251 83.015 24.828 -0.199 0.124  0.633  SD   P3S 6  
P3S OE   OE   O 0 1 N N N -23.989 84.239 25.121 -1.607 0.174  0.816  OE   P3S 7  
P3S CE   CE   C 0 1 N N N -21.522 83.358 24.896 0.639  1.732  0.636  CE   P3S 8  
P3S CG   CG   C 0 1 N N N -23.529 81.889 26.196 0.357  -0.725 -0.869 CG   P3S 9  
P3S CB   CB   C 0 1 N N N -24.977 81.416 26.309 -0.167 0.017  -2.099 CB   P3S 10 
P3S CA   CA   C 0 1 N N S -25.206 80.541 27.540 0.301  -0.699 -3.367 CA   P3S 11 
P3S N    N    N 0 1 N N N -24.328 79.383 27.484 1.770  -0.724 -3.400 N    P3S 12 
P3S C    C    C 0 1 N N N -26.631 80.052 27.598 -0.215 0.032  -4.579 C    P3S 13 
P3S OT   OT   O 0 1 N N N -27.479 80.481 26.784 -1.406 -0.295 -5.104 OT   P3S 14 
P3S O    O    O 0 1 N N N -26.920 79.211 28.472 0.442  0.915  -5.077 O    P3S 15 
P3S HO3  3HO  H 0 1 N N N -22.865 84.882 22.587 0.526  -0.838 5.251  HO3  P3S 16 
P3S HO2  2HO  H 0 1 N N N -25.456 82.593 21.607 1.566  1.283  3.381  HO2  P3S 17 
P3S HEC1 1HEC H 0 0 N N N -21.337 83.903 25.851 1.709  1.584  0.490  HEC1 P3S 18 
P3S HEC2 2HEC H 0 0 N N N -21.148 83.904 23.999 0.244  2.350  -0.169 HEC2 P3S 19 
P3S HEC3 3HEC H 0 0 N N N -20.889 82.447 24.781 0.469  2.229  1.592  HEC3 P3S 20 
P3S HGC1 1HGC H 0 0 N N N -23.185 82.340 27.156 1.446  -0.744 -0.894 HGC1 P3S 21 
P3S HGC2 2HGC H 0 0 N N N -22.833 81.020 26.140 -0.024 -1.746 -0.872 HGC2 P3S 22 
P3S HBC1 1HBC H 0 0 N N N -25.305 80.896 25.379 -1.257 0.036  -2.075 HBC1 P3S 23 
P3S HBC2 2HBC H 0 0 N N N -25.685 82.277 26.290 0.213  1.038  -2.097 HBC2 P3S 24 
P3S HA   HA   H 0 1 N N N -24.981 81.131 28.459 -0.079 -1.720 -3.369 HA   P3S 25 
P3S HN1  1HN  H 0 1 N N N -24.299 79.190 28.485 2.076  0.236  -3.397 HN1  P3S 26 
P3S HN2  2HN  H 0 1 N N N -23.473 79.878 27.232 2.072  -1.128 -2.526 HN2  P3S 27 
P3S HT   HT   H 0 1 N N N -28.376 80.172 26.820 -1.737 0.173  -5.881 HT   P3S 28 
# 
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 
P3S O3A PA   SING N N 1  
P3S O3A HO3  SING N N 2  
P3S PA  O1A  DOUB N N 3  
P3S PA  O2A  SING N N 4  
P3S PA  NE   SING N N 5  
P3S O2A HO2  SING N N 6  
P3S NE  SD   DOUB N N 7  
P3S SD  OE   DOUB N N 8  
P3S SD  CE   SING N N 9  
P3S SD  CG   SING N N 10 
P3S CE  HEC1 SING N N 11 
P3S CE  HEC2 SING N N 12 
P3S CE  HEC3 SING N N 13 
P3S CG  CB   SING N N 14 
P3S CG  HGC1 SING N N 15 
P3S CG  HGC2 SING N N 16 
P3S CB  CA   SING N N 17 
P3S CB  HBC1 SING N N 18 
P3S CB  HBC2 SING N N 19 
P3S CA  N    SING N N 20 
P3S CA  C    SING N N 21 
P3S CA  HA   SING N N 22 
P3S N   HN1  SING N N 23 
P3S N   HN2  SING N N 24 
P3S C   OT   SING N N 25 
P3S C   O    DOUB N N 26 
P3S OT  HT   SING N N 27 
# 
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 
P3S SMILES           ACDLabs              10.04 O=P(N=S(=O)(CCC(N)C(=O)O)C)(O)O                                                                                         
P3S InChI            InChI                1.02b InChI=1/C5H13N2O6PS/c1-15(13,7-14(10,11)12)3-2-4(6)5(8)9/h4H,2-3,6H2,1H3,(H,8,9)(H2,10,11,12)/t4-,15-/m0/s1/f/h8,10-11H 
P3S InChIKey         InChI                1.02b QQFOFBSCSWFFPB-XPNTYCFEDC                                                                                               
P3S SMILES_CANONICAL CACTVS               3.341 C[S](=O)(CC[C@H](N)C(O)=O)=N[P](O)(O)=O                                                                                 
P3S SMILES           CACTVS               3.341 C[S](=O)(CC[CH](N)C(O)=O)=N[P](O)(O)=O                                                                                  
P3S SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[S@](=NP(=O)(O)O)(=O)CC[C@@H](C(=O)O)N                                                                                 
P3S SMILES           "OpenEye OEToolkits" 1.5.0 CS(=NP(=O)(O)O)(=O)CCC(C(=O)O)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 
P3S "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoic acid"  
P3S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-(S-methyl-N-phosphono-sulfonimidoyl)butanoic acid" 
# 
