data_PTA
# 
_chem_comp.id                                    PTA 
_chem_comp.name                                  "[(1-AMINO-3-METHYL-BUTYL)-HYDROXY-PHOSPHINOYL]-ACETIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H16 N O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_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                        209.180 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     PTA 
_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        1PPK 
_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 
PTA N    N    N 0 1 N N N 21.838 9.464  21.012 -1.680 -0.910 -1.124 N    PTA 1  
PTA CA   CA   C 0 1 N N R 23.221 9.874  20.995 -0.272 -0.501 -1.043 CA   PTA 2  
PTA CB   CB   C 0 1 N N N 23.886 9.378  19.654 0.028  0.516  -2.145 CB   PTA 3  
PTA CG   CG   C 0 1 N N N 23.708 7.824  19.425 -0.105 -0.158 -3.512 CG   PTA 4  
PTA CD1  CD1  C 0 1 N N N 24.316 7.510  18.067 0.060  0.888  -4.616 CD1  PTA 5  
PTA CD2  CD2  C 0 1 N N N 24.296 6.950  20.522 0.975  -1.230 -3.659 CD2  PTA 6  
PTA P    P    P 0 1 N N R 23.287 11.682 21.202 0.047  0.254  0.584  P    PTA 7  
PTA O1P  O1P  O 0 1 N N N 22.438 12.244 20.112 -0.820 1.441  0.756  O1P  PTA 8  
PTA O2P  O2P  O 0 1 N N N 24.733 12.062 21.082 1.591  0.702  0.675  O2P  PTA 9  
PTA CM   CM   C 0 1 N N N 22.623 12.097 22.816 -0.312 -0.956 1.898  CM   PTA 10 
PTA C    C    C 0 1 N N N 23.607 11.973 23.973 -0.048 -0.332 3.244  C    PTA 11 
PTA O    O    O 0 1 N N N 24.002 10.859 24.369 -0.932 0.254  3.822  O    PTA 12 
PTA OXT  OXT  O 0 1 N Y N 24.328 13.102 24.446 1.169  -0.426 3.800  OXT  PTA 13 
PTA H    1HN  H 0 1 N N N 21.407 9.784  21.879 -1.836 -1.225 -2.070 H    PTA 14 
PTA H2   2HN  H 0 1 N Y N 21.728 8.459  20.872 -2.232 -0.075 -1.002 H2   PTA 15 
PTA HA   HA   H 0 1 N N N 23.799 9.418  21.832 0.368  -1.374 -1.170 HA   PTA 16 
PTA HB2  1HB  H 0 1 N N N 23.506 9.957  18.780 1.043  0.893  -2.024 HB2  PTA 17 
PTA HB3  2HB  H 0 1 N N N 24.961 9.668  19.609 -0.677 1.344  -2.078 HB3  PTA 18 
PTA HG   HG   H 0 1 N N N 22.620 7.579  19.457 -1.089 -0.620 -3.594 HG   PTA 19 
PTA HD11 1HD1 H 0 0 N N N 24.190 6.413  17.905 -0.035 0.407  -5.589 HD11 PTA 20 
PTA HD12 2HD1 H 0 0 N N N 23.891 8.127  17.241 -0.710 1.652  -4.511 HD12 PTA 21 
PTA HD13 3HD1 H 0 0 N N N 25.373 7.851  17.968 1.044  1.350  -4.533 HD13 PTA 22 
PTA HD21 1HD2 H 0 0 N N N 24.170 5.853  20.360 1.954  -0.787 -3.477 HD21 PTA 23 
PTA HD22 2HD2 H 0 0 N N N 25.371 7.197  20.679 0.797  -2.028 -2.938 HD22 PTA 24 
PTA HD23 3HD2 H 0 0 N N N 23.883 7.244  21.515 0.945  -1.641 -4.669 HD23 PTA 25 
PTA HOP2 2HOP H 0 0 N N N 24.767 13.005 21.190 2.121  -0.085 0.491  HOP2 PTA 26 
PTA HM1  1HM  H 0 1 N N N 22.179 13.119 22.797 -1.357 -1.259 1.837  HM1  PTA 27 
PTA HM2  2HM  H 0 1 N N N 21.709 11.491 23.022 0.327  -1.830 1.771  HM2  PTA 28 
PTA HXT  HXT  H 0 1 N Y N 24.941 13.024 25.167 1.339  -0.025 4.664  HXT  PTA 29 
# 
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 
PTA N   CA   SING N N 1  
PTA N   H    SING N N 2  
PTA N   H2   SING N N 3  
PTA CA  CB   SING N N 4  
PTA CA  P    SING N N 5  
PTA CA  HA   SING N N 6  
PTA CB  CG   SING N N 7  
PTA CB  HB2  SING N N 8  
PTA CB  HB3  SING N N 9  
PTA CG  CD1  SING N N 10 
PTA CG  CD2  SING N N 11 
PTA CG  HG   SING N N 12 
PTA CD1 HD11 SING N N 13 
PTA CD1 HD12 SING N N 14 
PTA CD1 HD13 SING N N 15 
PTA CD2 HD21 SING N N 16 
PTA CD2 HD22 SING N N 17 
PTA CD2 HD23 SING N N 18 
PTA P   O1P  DOUB N N 19 
PTA P   O2P  SING N N 20 
PTA P   CM   SING N N 21 
PTA O2P HOP2 SING N N 22 
PTA CM  C    SING N N 23 
PTA CM  HM1  SING N N 24 
PTA CM  HM2  SING N N 25 
PTA C   O    DOUB N N 26 
PTA C   OXT  SING N N 27 
PTA OXT HXT  SING N N 28 
# 
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 
PTA SMILES           ACDLabs              10.04 "O=C(O)CP(=O)(O)C(N)CC(C)C"                                                                                 
PTA InChI            InChI                1.02b "InChI=1/C7H16NO4P/c1-5(2)3-6(8)13(11,12)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m1/s1/f/h9,11H" 
PTA InChIKey         InChI                1.02b QLKPCHBADCFRHB-ZMRPEPJNDR                                                                                   
PTA SMILES_CANONICAL CACTVS               3.341 "CC(C)C[C@H](N)[P@@](O)(=O)CC(O)=O"                                                                         
PTA SMILES           CACTVS               3.341 "CC(C)C[CH](N)[P](O)(=O)CC(O)=O"                                                                            
PTA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@H](N)[P@@](=O)(CC(=O)O)O"                                                                         
PTA SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CC(N)P(=O)(CC(=O)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 
PTA "SYSTEMATIC NAME" ACDLabs              10.04 "[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]acetic acid"  
PTA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(1R)-1-amino-3-methyl-butyl]-hydroxy-phosphoryl]ethanoic acid" 
# 
