data_LSP
# 
_chem_comp.id                                    LSP 
_chem_comp.name                                  "(7S)-4,7-DIHYDROXY-10-OXO-3,5,9-TRIOXA-4-PHOSPHAUNDECAN-1-AMINIUM 4-OXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H17 N O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1-ACETYL-2-LYSO-SN-GLYCERO-3-PHOSPHOETHANOLAMINE 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2006-02-01 
_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                        258.186 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LSP 
_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        2DDE 
_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 
LSP N    N    N 1 1 N N N 1.095  3.204 1.399  -5.709 -1.414 1.005  N    LSP 1  
LSP C12  C12  C 0 1 N N N 1.695  3.924 2.584  -5.676 -0.366 -0.024 C12  LSP 2  
LSP C11  C11  C 0 1 N N N 0.701  4.943 3.147  -4.364 0.414  0.084  C11  LSP 3  
LSP P    P    P 0 1 N N S 1.468  6.979 4.693  -1.928 0.430  -0.091 P    LSP 4  
LSP O12  O12  O 0 1 N N N 0.670  6.275 5.722  -1.875 1.049  1.252  O12  LSP 5  
LSP O14  O14  O 0 1 N N N 1.207  8.423 4.499  -1.931 1.583  -1.214 O14  LSP 6  
LSP O11  O11  O 0 1 N N N 3.021  6.775 5.012  -0.642 -0.517 -0.297 O11  LSP 7  
LSP O13  O13  O 0 1 N N N 1.326  6.225 3.283  -3.269 -0.451 -0.223 O13  LSP 8  
LSP C1   C1   C 0 1 N N N 3.506  5.580 5.632  0.510  0.293  -0.052 C1   LSP 9  
LSP C2   C2   C 0 1 N N S 5.009  5.411 5.340  1.774  -0.550 -0.232 C2   LSP 10 
LSP O21  O21  O 0 1 N N N 5.647  6.681 5.349  1.883  -0.960 -1.596 O21  LSP 11 
LSP C3   C3   C 0 1 N N N 5.712  4.494 6.354  3.000  0.281  0.151  C3   LSP 12 
LSP O31  O31  O 0 1 N N N 5.770  5.141 7.635  4.187  -0.554 0.094  O31  LSP 13 
LSP C31  C31  C 0 1 N N N 6.691  4.587 8.435  5.388  -0.033 0.392  C31  LSP 14 
LSP O32  O32  O 0 1 N N N 7.899  4.672 8.291  5.481  1.129  0.708  O32  LSP 15 
LSP C32  C32  C 0 1 N N N 6.000  3.824 9.557  6.620  -0.899 0.333  C32  LSP 16 
LSP HN1  1HN  H 0 1 N N N 0.213  2.811 1.660  -4.932 -2.043 0.869  HN1  LSP 17 
LSP HN2  2HN  H 0 1 N N N 1.712  2.474 1.105  -5.643 -0.991 1.919  HN2  LSP 18 
LSP HN3  3HN  H 0 1 N N N 0.962  3.851 0.648  -6.574 -1.928 0.934  HN3  LSP 19 
LSP H121 1H12 H 0 0 N N N 2.604  4.452 2.259  -6.516 0.314  0.124  H121 LSP 20 
LSP H122 2H12 H 0 0 N N N 1.942  3.190 3.365  -5.747 -0.823 -1.011 H122 LSP 21 
LSP H111 1H11 H 0 0 N N N 0.362  4.603 4.137  -4.251 0.797  1.099  H111 LSP 22 
LSP H112 2H11 H 0 0 N N N -0.155 5.029 2.462  -4.377 1.247  -0.619 H112 LSP 23 
LSP H14  H14  H 0 1 N N N 1.151  8.852 5.345  -1.966 1.138  -2.072 H14  LSP 24 
LSP H11  H11  H 0 1 N N N 2.959  4.715 5.229  0.472  0.679  0.967  H11  LSP 25 
LSP H12  H12  H 0 1 N N N 3.351  5.645 6.719  0.525  1.125  -0.756 H12  LSP 26 
LSP H2   H2   H 0 1 N N N 5.090  4.940 4.349  1.717  -1.430 0.409  H2   LSP 27 
LSP H21  H21  H 0 1 N N N 5.789  6.958 6.246  1.930  -0.154 -2.127 H21  LSP 28 
LSP H31  H31  H 0 1 N N N 6.734  4.283 6.006  2.876  0.668  1.162  H31  LSP 29 
LSP H32  H32  H 0 1 N N N 5.150  3.553 6.446  3.107  1.113  -0.546 H32  LSP 30 
LSP H321 1H32 H 0 0 N N N 5.033  4.298 9.781  6.783  -1.365 1.305  H321 LSP 31 
LSP H322 2H32 H 0 0 N N N 6.634  3.840 10.456 6.484  -1.673 -0.422 H322 LSP 32 
LSP H323 3H32 H 0 0 N N N 5.833  2.783 9.244  7.483  -0.286 0.074  H323 LSP 33 
# 
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 
LSP N   C12  SING N N 1  
LSP N   HN1  SING N N 2  
LSP N   HN2  SING N N 3  
LSP N   HN3  SING N N 4  
LSP C12 C11  SING N N 5  
LSP C12 H121 SING N N 6  
LSP C12 H122 SING N N 7  
LSP C11 O13  SING N N 8  
LSP C11 H111 SING N N 9  
LSP C11 H112 SING N N 10 
LSP P   O12  DOUB N N 11 
LSP P   O14  SING N N 12 
LSP P   O11  SING N N 13 
LSP P   O13  SING N N 14 
LSP O14 H14  SING N N 15 
LSP O11 C1   SING N N 16 
LSP C1  C2   SING N N 17 
LSP C1  H11  SING N N 18 
LSP C1  H12  SING N N 19 
LSP C2  O21  SING N N 20 
LSP C2  C3   SING N N 21 
LSP C2  H2   SING N N 22 
LSP O21 H21  SING N N 23 
LSP C3  O31  SING N N 24 
LSP C3  H31  SING N N 25 
LSP C3  H32  SING N N 26 
LSP O31 C31  SING N N 27 
LSP C31 O32  DOUB N N 28 
LSP C31 C32  SING N N 29 
LSP C32 H321 SING N N 30 
LSP C32 H322 SING N N 31 
LSP C32 H323 SING N N 32 
# 
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 
LSP SMILES           ACDLabs              10.04 O=C(OCC(O)COP(=O)(OCC[NH3+])O)C                                                                                            
LSP InChI            InChI                1.02b InChI=1/C7H16NO7P/c1-6(9)13-4-7(10)5-15-16(11,12)14-3-2-8/h7,10H,2-5,8H2,1H3,(H,11,12)/p+1/t7-/m0/s1/fC7H17NO7P/h8,11H/q+1 
LSP InChIKey         InChI                1.02b CWRILEGKIAOYKP-ZRCAIVBBDC                                                                                                  
LSP SMILES_CANONICAL CACTVS               3.341 CC(=O)OC[C@H](O)CO[P@](O)(=O)OCC[NH3+]                                                                                     
LSP SMILES           CACTVS               3.341 CC(=O)OC[CH](O)CO[P](O)(=O)OCC[NH3+]                                                                                       
LSP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[NH3+])O                                                                                   
LSP SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)OCC(COP(=O)(O)OCC[NH3+])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 
LSP "SYSTEMATIC NAME" ACDLabs              10.04 "(4S,7S)-4,7-dihydroxy-10-oxo-3,5,9-trioxa-4-phosphaundecan-1-aminium 4-oxide" 
LSP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[[(2S)-3-acetyloxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxyethylazanium     
# 
