data_LI5
# 
_chem_comp.id                                    LI5 
_chem_comp.name                                  "2-HYDROXY-4,5-DIOXOHEPTYL HYDROGEN PHOSPHONATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-03 
_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                        224.148 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LI5 
_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        1YCD 
_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 
LI5 O2P  O2P  O 0 1 N N N 20.873 44.842 60.077 -3.184 -7.302  3.246  O2P  LI5 1  
LI5 P    P    P 0 1 N N S 19.992 44.890 61.291 -1.904 -8.284  3.450  P    LI5 2  
LI5 O1P  O1P  O 0 1 N N N 20.624 45.470 62.562 -2.220 -9.424  4.382  O1P  LI5 3  
LI5 O3P  O3P  O 0 1 N N N 18.625 45.665 60.963 -1.665 -8.793  1.925  O3P  LI5 4  
LI5 C1   C1   C 0 1 N N N 17.956 46.322 62.054 -1.656 -7.825  0.888  C1   LI5 5  
LI5 C2   C2   C 0 1 N N R 18.031 47.851 61.984 -0.743 -8.277  -0.250 C2   LI5 6  
LI5 O2   O2   O 0 1 N N N 17.630 48.351 60.697 -1.236 -9.491  -0.807 O2   LI5 7  
LI5 C3   C3   C 0 1 N N N 19.413 48.355 62.351 0.729  -8.454  0.141  C3   LI5 8  
LI5 C4   C4   C 0 1 N N N 19.647 48.853 63.583 1.632  -8.912  -0.986 C4   LI5 9  
LI5 O30  O30  O 0 1 N N N 18.636 48.902 64.460 1.268  -9.169  -2.126 O30  LI5 10 
LI5 C30  C30  C 0 1 N N N 20.863 49.305 63.935 3.103  -9.095  -0.681 C30  LI5 11 
LI5 O5   O5   O 0 1 N N N 21.878 49.266 63.074 3.818  -9.486  -1.593 O5   LI5 12 
LI5 C31  C31  C 0 1 N N N 21.079 49.813 65.159 3.576  -8.790  0.721  C31  LI5 13 
LI5 C32  C32  C 0 1 N N N 22.441 50.328 65.572 5.066  -9.039  0.884  C32  LI5 14 
LI5 H2P  H2P  H 0 1 N N N 20.481 44.483 59.290 -4.026 -7.528  3.695  H2P  LI5 15 
LI5 H11  1H1  H 0 1 N N N 18.340 45.952 63.033 -1.345 -6.860  1.299  H11  LI5 16 
LI5 H12  2H1  H 0 1 N N N 16.897 45.982 62.130 -2.680 -7.698  0.518  H12  LI5 17 
LI5 H2   H2   H 0 1 N N N 17.308 48.244 62.736 -0.773 -7.520  -1.044 H2   LI5 18 
LI5 HO2  HO2  H 0 1 N N N 17.677 49.299 60.654 -2.173 -9.344  -1.009 HO2  LI5 19 
LI5 H31  1H3  H 0 1 N N N 19.720 49.118 61.599 0.797  -9.213  0.929  H31  LI5 20 
LI5 H32  2H3  H 0 1 N N N 20.148 47.540 62.156 1.113  -7.506  0.530  H32  LI5 21 
LI5 H311 1H31 H 0 0 N N N 20.758 49.052 65.908 3.359  -7.743  0.949  H311 LI5 22 
LI5 H312 2H31 H 0 0 N N N 20.338 50.629 65.328 3.030  -9.431  1.421  H312 LI5 23 
LI5 H321 1H32 H 0 0 N N N 22.762 51.089 64.823 5.379  -8.825  1.910  H321 LI5 24 
LI5 H322 2H32 H 0 0 N N N 22.620 50.750 66.588 5.648  -8.401  0.210  H322 LI5 25 
LI5 H323 3H32 H 0 0 N N N 23.182 49.512 65.403 5.318  -10.081 0.659  H323 LI5 26 
LI5 HP1  HP1  H 0 1 N Y N 19.749 43.524 61.595 -0.832 -7.395  3.682  HP1  LI5 27 
# 
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 
LI5 O2P P    SING N N 1  
LI5 O2P H2P  SING N N 2  
LI5 P   O1P  DOUB N N 3  
LI5 P   O3P  SING N N 4  
LI5 O3P C1   SING N N 5  
LI5 C1  C2   SING N N 6  
LI5 C1  H11  SING N N 7  
LI5 C1  H12  SING N N 8  
LI5 C2  O2   SING N N 9  
LI5 C2  C3   SING N N 10 
LI5 C2  H2   SING N N 11 
LI5 O2  HO2  SING N N 12 
LI5 C3  C4   SING N N 13 
LI5 C3  H31  SING N N 14 
LI5 C3  H32  SING N N 15 
LI5 C4  O30  DOUB N N 16 
LI5 C4  C30  SING N N 17 
LI5 C30 O5   DOUB N N 18 
LI5 C30 C31  SING N N 19 
LI5 C31 C32  SING N N 20 
LI5 C31 H311 SING N N 21 
LI5 C31 H312 SING N N 22 
LI5 C32 H321 SING N N 23 
LI5 C32 H322 SING N N 24 
LI5 C32 H323 SING N N 25 
LI5 HP1 P    SING N N 26 
# 
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 
LI5 SMILES           ACDLabs              10.04 O=P(O)OCC(O)CC(=O)C(=O)CC                                                                        
LI5 InChI            InChI                1.02b InChI=1/C7H13O6P/c1-2-6(9)7(10)3-5(8)4-13-14(11)12/h5,8,14H,2-4H2,1H3,(H,11,12)/t5-/m1/s1/f/h11H 
LI5 InChIKey         InChI                1.02b PYYIHKXJWNSAKF-YBJJSPIYDU                                                                        
LI5 SMILES_CANONICAL CACTVS               3.341 CCC(=O)C(=O)C[C@@H](O)CO[P@@H](O)=O                                                              
LI5 SMILES           CACTVS               3.341 CCC(=O)C(=O)C[CH](O)CO[PH](O)=O                                                                  
LI5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCC(=O)C(=O)C[C@H](CO[P@H](=O)O)O                                                                
LI5 SMILES           "OpenEye OEToolkits" 1.5.0 CCC(=O)C(=O)CC(COP(=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 
LI5 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-hydroxy-4,5-dioxoheptyl hydrogen (R)-phosphonate" 
LI5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2-hydroxy-4,5-dioxo-heptoxy]phosphinic acid"       
# 
