data_PPQ
# 
_chem_comp.id                                    PPQ 
_chem_comp.name                                  PHOSPHINOTHRICIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H12 N O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-AMINO-4-(HYDROXYMETHYL-PHOSPHINYL)BUTANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-09-27 
_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                        181.127 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PPQ 
_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        1FPY 
_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 
PPQ NP   NP   N 0 1 N N N -36.878 40.728 -31.325 -1.867 0.311  -1.850 NP   PPQ 1  
PPQ CAP  CAP  C 0 1 N N S -36.374 42.050 -31.664 -0.426 0.591  -1.793 CAP  PPQ 2  
PPQ CBP  CBP  C 0 1 N N N -36.667 42.994 -30.514 0.155  0.012  -0.502 CBP  PPQ 3  
PPQ CGP  CGP  C 0 1 N N N -38.110 42.939 -30.029 -0.537 0.654  0.701  CGP  PPQ 4  
PPQ PDP  PDP  P 0 1 N N R -39.024 43.909 -28.854 0.155  -0.036 2.240  PDP  PPQ 5  
PPQ CEP  CEP  C 0 1 N N N -38.182 45.039 -27.822 -0.669 0.728  3.674  CEP  PPQ 6  
PPQ OEA  OEA  O 0 1 N N N -39.788 42.982 -28.024 1.607  0.246  2.297  OEA  PPQ 7  
PPQ OEB  OEB  O 0 1 N N N -40.069 44.760 -29.622 -0.082 -1.628 2.269  OEB  PPQ 8  
PPQ CP   CP   C 0 1 N N N -34.866 41.973 -31.987 0.255  -0.040 -2.979 CP   PPQ 9  
PPQ OP   OP   O 0 1 N N N -34.062 42.718 -31.419 -0.194 -1.049 -3.468 OP   PPQ 10 
PPQ OTP  OTP  O 0 1 N N N -34.531 41.252 -32.935 1.362  0.518  -3.493 OTP  PPQ 11 
PPQ HNP1 1HNP H 0 0 N N N -36.680 40.093 -32.098 -1.968 -0.692 -1.829 HNP1 PPQ 12 
PPQ HNP2 2HNP H 0 0 N N N -37.866 40.740 -31.073 -2.265 0.660  -0.991 HNP2 PPQ 13 
PPQ HAP  HAP  H 0 1 N N N -36.883 42.441 -32.575 -0.265 1.669  -1.813 HAP  PPQ 14 
PPQ HBP1 1HBP H 0 0 N N N -35.961 42.816 -29.669 1.224  0.220  -0.460 HBP1 PPQ 15 
PPQ HBP2 2HBP H 0 0 N N N -36.380 44.038 -30.779 -0.006 -1.065 -0.482 HBP2 PPQ 16 
PPQ HGP1 1HGP H 0 0 N N N -38.715 43.000 -30.963 -1.606 0.445  0.659  HGP1 PPQ 17 
PPQ HGP2 2HGP H 0 0 N N N -38.240 41.889 -29.676 -0.376 1.731  0.681  HGP2 PPQ 18 
PPQ HEP1 1HEP H 0 0 N N N -38.755 45.647 -27.084 -0.255 0.315  4.594  HEP1 PPQ 19 
PPQ HEP2 2HEP H 0 0 N N N -37.376 44.491 -27.279 -0.508 1.806  3.654  HEP2 PPQ 20 
PPQ HEP3 3HEP H 0 0 N N N -37.586 45.729 -28.464 -1.738 0.520  3.632  HEP3 PPQ 21 
PPQ HEB  HEB  H 0 1 N N N -40.557 45.278 -28.993 -1.038 -1.768 2.230  HEB  PPQ 22 
PPQ HTP  HTP  H 0 1 N N N -33.603 41.204 -33.133 1.800  0.112  -4.254 HTP  PPQ 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 
PPQ NP  CAP  SING N N 1  
PPQ NP  HNP1 SING N N 2  
PPQ NP  HNP2 SING N N 3  
PPQ CAP CBP  SING N N 4  
PPQ CAP CP   SING N N 5  
PPQ CAP HAP  SING N N 6  
PPQ CBP CGP  SING N N 7  
PPQ CBP HBP1 SING N N 8  
PPQ CBP HBP2 SING N N 9  
PPQ CGP PDP  SING N N 10 
PPQ CGP HGP1 SING N N 11 
PPQ CGP HGP2 SING N N 12 
PPQ PDP CEP  SING N N 13 
PPQ PDP OEA  DOUB N N 14 
PPQ PDP OEB  SING N N 15 
PPQ CEP HEP1 SING N N 16 
PPQ CEP HEP2 SING N N 17 
PPQ CEP HEP3 SING N N 18 
PPQ OEB HEB  SING N N 19 
PPQ CP  OP   DOUB N N 20 
PPQ CP  OTP  SING N N 21 
PPQ OTP HTP  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 
PPQ SMILES           ACDLabs              10.04 O=P(O)(C)CCC(C(=O)O)N                                                                        
PPQ InChI            InChI                1.02b InChI=1/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1/f/h7,9H 
PPQ InChIKey         InChI                1.02b IAJOBQBIJHVGMQ-LWHGYYHODT                                                                    
PPQ SMILES_CANONICAL CACTVS               3.341 C[P@](O)(=O)CC[C@H](N)C(O)=O                                                                 
PPQ SMILES           CACTVS               3.341 C[P](O)(=O)CC[CH](N)C(O)=O                                                                   
PPQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[P@](=O)(CC[C@@H](C(=O)O)N)O                                                                
PPQ SMILES           "OpenEye OEToolkits" 1.5.0 CP(=O)(CCC(C(=O)O)N)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 
PPQ "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-amino-4-[(R)-hydroxy(methyl)phosphoryl]butanoic acid" 
PPQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-(hydroxy-methyl-phosphoryl)butanoic acid"     
# 
