data_LBP
# 
_chem_comp.id                                    LBP 
_chem_comp.name                                  "(2S)-2-amino-4-(S-butyl-N-phosphonosulfonimidoyl)butanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H19 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                     2010-03-09 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        302.285 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LBP 
_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        3LVV 
_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 
LBP N    N    N 0 1 N N N 35.499 1.706  18.525 3.464  -0.744 1.822  N    LBP 1  
LBP P    P    P 0 1 N N N 32.703 -4.219 17.742 -1.964 2.179  0.113  P    LBP 2  
LBP S    S    S 0 1 N N S 32.343 -1.541 18.423 -0.646 -0.178 -0.168 S    LBP 3  
LBP C1   C1   C 0 1 N N N 35.895 1.307  20.908 4.563  -0.069 -0.238 C1   LBP 4  
LBP O1   O1   O 0 1 N N N 35.583 0.814  22.046 4.936  -0.313 -1.504 O1   LBP 5  
LBP CA   CA   C 0 1 N N S 34.898 1.236  19.771 3.387  -0.801 0.356  CA   LBP 6  
LBP CB   CB   C 0 1 N N N 34.339 -0.200 19.558 2.088  -0.143 -0.112 CB   LBP 7  
LBP CD   CD   C 0 1 N N N 31.094 -1.272 17.318 -2.015 -1.192 0.457  CD   LBP 8  
LBP CE   CE   C 0 1 N N N 30.419 0.124  17.418 -1.902 -2.608 -0.110 CE   LBP 9  
LBP CF   CF   C 0 1 N N N 29.376 0.309  16.309 -3.115 -3.431 0.326  CF   LBP 10 
LBP CG   CG   C 0 1 N N N 33.181 -0.099 18.573 0.894  -0.959 0.388  CG   LBP 11 
LBP NS   NS   N 0 1 N N N 33.331 -2.674 17.997 -0.738 1.158  0.493  NS   LBP 12 
LBP OS   OS   O 0 1 N N N 31.623 -1.632 19.817 -0.697 0.042  -1.571 OS   LBP 13 
LBP C18  C18  C 0 1 N N N 28.682 1.661  16.351 -3.002 -4.847 -0.241 C18  LBP 14 
LBP O1T  O1T  O 0 1 N N N 36.984 1.911  20.715 5.171  0.737  0.426  O1T  LBP 15 
LBP OP1  OP1  O 0 1 N N N 31.247 -4.043 17.640 -1.754 3.578  0.881  OP1  LBP 16 
LBP OP2  OP2  O 0 1 N N N 33.068 -5.009 18.965 -1.975 2.435  -1.476 OP2  LBP 17 
LBP OP3  OP3  O 0 1 N N N 33.483 -4.577 16.477 -3.252 1.578  0.525  OP3  LBP 18 
LBP HN   HN   H 0 1 N N N 34.825 1.651  17.788 3.449  0.211  2.148  HN   LBP 19 
LBP HNA  HNA  H 0 1 N N N 35.796 2.655  18.635 2.722  -1.281 2.244  HNA  LBP 20 
LBP HO1  HO1  H 0 1 N N N 36.282 0.982  22.667 5.696  0.180  -1.841 HO1  LBP 21 
LBP HA   HA   H 0 1 N N N 34.060 1.890  20.053 3.405  -1.842 0.032  HA   LBP 22 
LBP HB   HB   H 0 1 N N N 35.124 -0.856 19.154 2.029  0.870  0.287  HB   LBP 23 
LBP HBA  HBA  H 0 1 N N N 33.988 -0.615 20.514 2.072  -0.106 -1.202 HBA  LBP 24 
LBP HD   HD   H 0 1 N N N 31.516 -1.367 16.307 -1.971 -1.231 1.545  HD   LBP 25 
LBP HDA  HDA  H 0 1 N N N 30.319 -2.031 17.499 -2.964 -0.752 0.148  HDA  LBP 26 
LBP HE   HE   H 0 1 N N N 29.922 0.212  18.395 -1.866 -2.562 -1.199 HE   LBP 27 
LBP HEA  HEA  H 0 1 N N N 31.190 0.902  17.318 -0.992 -3.077 0.264  HEA  LBP 28 
LBP HF   HF   H 0 1 N N N 29.886 0.215  15.339 -3.151 -3.477 1.414  HF   LBP 29 
LBP HFA  HFA  H 0 1 N N N 28.611 -0.473 16.424 -4.026 -2.962 -0.048 HFA  LBP 30 
LBP HG   HG   H 0 1 N N N 33.584 0.175  17.587 0.910  -0.996 1.477  HG   LBP 31 
LBP HGA  HGA  H 0 1 N N N 32.485 0.674  18.931 0.953  -1.971 -0.011 HGA  LBP 32 
LBP H18  H18  H 0 1 N N N 27.951 1.724  15.531 -2.966 -4.801 -1.330 H18  LBP 33 
LBP H18A H18A H 0 0 N N N 28.164 1.777  17.314 -2.092 -5.317 0.132  H18A LBP 34 
LBP H18B H18B H 0 0 N N N 29.429 2.460  16.238 -3.866 -5.434 0.069  H18B LBP 35 
LBP HOP1 HOP1 H 0 0 N N N 30.973 -4.185 16.742 -2.444 4.232  0.702  HOP1 LBP 36 
LBP HOP2 HOP2 H 0 0 N N N 33.753 -5.630 18.748 -1.160 2.828  -1.817 HOP2 LBP 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 
LBP N   CA   SING N N 1  
LBP P   NS   SING N N 2  
LBP P   OP2  SING N N 3  
LBP S   CG   SING N N 4  
LBP S   OS   DOUB N N 5  
LBP C1  O1   SING N N 6  
LBP CA  C1   SING N N 7  
LBP CB  CA   SING N N 8  
LBP CD  S    SING N N 9  
LBP CD  CE   SING N N 10 
LBP CF  CE   SING N N 11 
LBP CF  C18  SING N N 12 
LBP CG  CB   SING N N 13 
LBP NS  S    DOUB N N 14 
LBP O1T C1   DOUB N N 15 
LBP OP1 P    SING N N 16 
LBP OP3 P    DOUB N N 17 
LBP N   HN   SING N N 18 
LBP N   HNA  SING N N 19 
LBP O1  HO1  SING N N 20 
LBP CA  HA   SING N N 21 
LBP CB  HB   SING N N 22 
LBP CB  HBA  SING N N 23 
LBP CD  HD   SING N N 24 
LBP CD  HDA  SING N N 25 
LBP CE  HE   SING N N 26 
LBP CE  HEA  SING N N 27 
LBP CF  HF   SING N N 28 
LBP CF  HFA  SING N N 29 
LBP CG  HG   SING N N 30 
LBP CG  HGA  SING N N 31 
LBP C18 H18  SING N N 32 
LBP C18 H18A SING N N 33 
LBP C18 H18B SING N N 34 
LBP OP1 HOP1 SING N N 35 
LBP OP2 HOP2 SING N N 36 
# 
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 
LBP SMILES           ACDLabs              12.01 "O=S(=NP(=O)(O)O)(CCC(N)C(=O)O)CCCC"                                                                                      
LBP SMILES_CANONICAL CACTVS               3.370 "CCCC[S@](=O)(CC[C@H](N)C(O)=O)=N[P](O)(O)=O"                                                                             
LBP SMILES           CACTVS               3.370 "CCCC[S](=O)(CC[CH](N)C(O)=O)=N[P](O)(O)=O"                                                                               
LBP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCC[S@](=NP(=O)(O)O)(=O)CC[C@@H](C(=O)O)N"                                                                              
LBP SMILES           "OpenEye OEToolkits" 1.7.0 "CCCCS(=NP(=O)(O)O)(=O)CCC(C(=O)O)N"                                                                                      
LBP InChI            InChI                1.03  "InChI=1S/C8H19N2O6PS/c1-2-3-5-18(16,10-17(13,14)15)6-4-7(9)8(11)12/h7H,2-6,9H2,1H3,(H,11,12)(H2,13,14,15)/t7-,18-/m0/s1" 
LBP InChIKey         InChI                1.03  ZUVPFRZYYQZWPS-VIIUKITBSA-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 
LBP "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-2-amino-4-(S-butyl-N-phosphonosulfonimidoyl)butanoic acid"   
LBP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-4-(S-butyl-N-phosphono-sulfonimidoyl)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 
LBP "Create component"  2010-03-09 RCSB 
LBP "Modify descriptor" 2011-06-04 RCSB 
# 
