data_PLE
# 
_chem_comp.id                                    PLE 
_chem_comp.name                                  "LEUCINE PHOSPHINIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H14 N O2 P" 
_chem_comp.mon_nstd_parent_comp_id               LEU 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        151.144 
_chem_comp.one_letter_code                       L 
_chem_comp.three_letter_code                     PLE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
PLE CA   CA   C 0 1 N N R 23.271 9.945  21.125 2.547  -2.215 2.447 CA   PLE 1  
PLE CB   CB   C 0 1 N N N 24.034 9.373  19.866 1.359  -1.781 1.588 CB   PLE 2  
PLE CG   CG   C 0 1 N N N 23.768 7.877  19.529 0.714  -0.447 2.007 CG   PLE 3  
PLE CD1  CD1  C 0 1 N N N 24.499 7.605  18.216 0.248  -0.534 3.464 CD1  PLE 4  
PLE CD2  CD2  C 0 1 N N N 24.255 6.951  20.675 1.665  0.740  1.844 CD2  PLE 5  
PLE N    N    N 0 1 N N N 21.889 9.568  21.082 3.074  -3.484 1.953 N    PLE 6  
PLE P    P    P 0 1 N N R 23.455 11.772 21.239 2.187  -2.683 4.152 P    PLE 7  
PLE O1   O1   O 0 1 N N N 22.528 12.322 20.307 3.333  -3.459 4.752 O1   PLE 8  
PLE O2   O2   O 0 1 N N N 24.835 12.087 21.250 0.903  -3.657 3.928 O2   PLE 9  
PLE HA   HA   H 0 1 N N N 23.727 9.504  22.041 3.352  -1.476 2.417 HA   PLE 10 
PLE HB1  1HB  H 0 1 N N N 23.819 10.006 18.973 1.684  -1.692 0.543 HB1  PLE 11 
PLE HB2  2HB  H 0 1 N N N 25.129 9.547  19.976 0.594  -2.570 1.607 HB2  PLE 12 
PLE HG   HG   H 0 1 N N N 22.678 7.666  19.421 -0.174 -0.268 1.390 HG   PLE 13 
PLE HD11 1HD1 H 0 0 N N N 24.308 6.533  17.974 -0.252 0.392  3.769 HD11 PLE 14 
PLE HD12 2HD1 H 0 0 N N N 24.213 8.303  17.395 -0.466 -1.355 3.596 HD12 PLE 15 
PLE HD13 3HD1 H 0 0 N N N 25.582 7.868  18.247 1.091  -0.704 4.142 HD13 PLE 16 
PLE HD21 1HD2 H 0 0 N N N 24.064 5.879  20.433 1.923  0.905  0.794 HD21 PLE 17 
PLE HD22 2HD2 H 0 0 N N N 25.327 7.132  20.921 2.594  0.583  2.403 HD22 PLE 18 
PLE HD23 3HD2 H 0 0 N N N 23.804 7.237  21.653 1.201  1.661  2.211 HD23 PLE 19 
PLE HN1  1HN  H 0 1 N N N 21.396 9.937  21.895 2.573  -3.774 1.114 HN1  PLE 20 
PLE HN2  2HN  H 0 1 N N N 21.772 8.558  20.992 4.054  -3.383 1.692 HN2  PLE 21 
PLE HP   HP   H 0 1 N N N 23.074 12.425 22.441 1.603  -1.620 4.873 HP   PLE 22 
PLE HO2  HO2  H 0 1 N N N 24.930 13.030 21.308 0.038  -3.387 4.304 HO2  PLE 23 
# 
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 
PLE CA  CB   SING N N 1  
PLE CA  N    SING N N 2  
PLE CA  P    SING N N 3  
PLE CA  HA   SING N N 4  
PLE CB  CG   SING N N 5  
PLE CB  HB1  SING N N 6  
PLE CB  HB2  SING N N 7  
PLE CG  CD1  SING N N 8  
PLE CG  CD2  SING N N 9  
PLE CG  HG   SING N N 10 
PLE CD1 HD11 SING N N 11 
PLE CD1 HD12 SING N N 12 
PLE CD1 HD13 SING N N 13 
PLE CD2 HD21 SING N N 14 
PLE CD2 HD22 SING N N 15 
PLE CD2 HD23 SING N N 16 
PLE N   HN1  SING N N 17 
PLE N   HN2  SING N N 18 
PLE P   O1   DOUB N N 19 
PLE P   O2   SING N N 20 
PLE P   HP   SING N N 21 
PLE O2  HO2  SING N N 22 
# 
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 
PLE SMILES           ACDLabs              10.04 "O=P(O)C(N)CC(C)C"                                                                 
PLE InChI            InChI                1.02b "InChI=1/C5H14NO2P/c1-4(2)3-5(6)9(7)8/h4-5,9H,3,6H2,1-2H3,(H,7,8)/t5-/m1/s1/f/h7H" 
PLE InChIKey         InChI                1.02b HAWLEDDGXGWVSH-CMTRKUPJDF                                                          
PLE SMILES_CANONICAL CACTVS               3.341 "CC(C)C[C@H](N)[P@@H](O)=O"                                                        
PLE SMILES           CACTVS               3.341 "CC(C)C[CH](N)[PH](O)=O"                                                           
PLE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@H](N)[P@H](=O)O"                                                         
PLE SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CC(N)P(=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 
PLE "SYSTEMATIC NAME" ACDLabs              10.04 "(R)-[(1R)-1-amino-3-methylbutyl]phosphinic acid" 
PLE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R)-1-amino-3-methyl-butyl]phosphinic acid"    
# 
