data_PDI
# 
_chem_comp.id                                    PDI 
_chem_comp.name                                  "PHOSPHORIC ACID MONO-(3-HYDROXY-PROPYL) ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H9 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-03-08 
_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                        156.074 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PDI 
_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        1EJZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PDI O3P  O3P  O 0 1 N N N -248.500 80.333 -279.555 -0.963 0.344  -2.898 O3P  PDI 1  
PDI P    P    P 0 1 N N N -249.751 80.218 -278.694 -0.002 -0.039 -1.665 P    PDI 2  
PDI O1P  O1P  O 0 1 N N N -249.485 81.648 -278.968 0.325  -1.481 -1.725 O1P  PDI 3  
PDI O2P  O2P  O 0 1 N N N -248.635 79.251 -278.635 1.353  0.824  -1.751 O2P  PDI 4  
PDI OA   OA   O 0 1 N N N -250.809 79.687 -279.769 -0.755 0.281  -0.278 OA   PDI 5  
PDI CA   CA   C 0 1 N N N -251.176 78.199 -279.799 0.143  -0.078 0.772  CA   PDI 6  
PDI CB   CB   C 0 1 N N N -251.029 77.677 -281.229 -0.514 0.202  2.124  CB   PDI 7  
PDI CG   CG   C 0 1 N N N -249.631 77.052 -281.378 0.448  -0.182 3.250  CG   PDI 8  
PDI OG   OG   O 0 1 N N N -249.648 76.104 -282.448 -0.166 0.080  4.513  OG   PDI 9  
PDI HOP3 3HOP H 0 0 N N N -248.500 81.333 -279.999 -0.475 0.137  -3.707 HOP3 PDI 10 
PDI HOP2 2HOP H 0 0 N N N -248.333 79.111 -278.111 1.095  1.755  -1.708 HOP2 PDI 11 
PDI HA1  HA1  H 0 1 N N N -252.204 78.070 -279.460 1.058  0.506  0.684  HA1  PDI 12 
PDI HA2  HA2  H 0 1 N N N -250.502 77.645 -279.144 0.382  -1.139 0.698  HA2  PDI 13 
PDI HB1  HB1  H 0 1 N N N -251.146 78.505 -281.931 -1.429 -0.382 2.212  HB1  PDI 14 
PDI HB2  HB2  H 0 1 N N N -251.788 76.922 -281.419 -0.753 1.263  2.198  HB2  PDI 15 
PDI HG1  HG1  H 0 1 N N N -249.363 76.546 -280.450 1.363  0.402  3.162  HG1  PDI 16 
PDI HG2  HG2  H 0 1 N N N -248.899 77.834 -281.590 0.687  -1.243 3.176  HG2  PDI 17 
PDI HGT  HGT  H 0 1 N N N -250.400 76.280 -283.017 0.472  -0.176 5.193  HGT  PDI 18 
# 
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 
PDI O3P P    SING N N 1  
PDI O3P HOP3 SING N N 2  
PDI P   O1P  DOUB N N 3  
PDI P   O2P  SING N N 4  
PDI P   OA   SING N N 5  
PDI O2P HOP2 SING N N 6  
PDI OA  CA   SING N N 7  
PDI CA  CB   SING N N 8  
PDI CA  HA1  SING N N 9  
PDI CA  HA2  SING N N 10 
PDI CB  CG   SING N N 11 
PDI CB  HB1  SING N N 12 
PDI CB  HB2  SING N N 13 
PDI CG  OG   SING N N 14 
PDI CG  HG1  SING N N 15 
PDI CG  HG2  SING N N 16 
PDI OG  HGT  SING N N 17 
# 
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 
PDI SMILES           ACDLabs              10.04 O=P(O)(O)OCCCO                                                  
PDI InChI            InChI                1.02b InChI=1/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)/f/h5-6H 
PDI InChIKey         InChI                1.02b HYCSHFLKPSMPGO-JYEHRPOACT                                       
PDI SMILES_CANONICAL CACTVS               3.341 OCCCO[P](O)(O)=O                                                
PDI SMILES           CACTVS               3.341 OCCCO[P](O)(O)=O                                                
PDI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CO)COP(=O)(O)O                                                
PDI SMILES           "OpenEye OEToolkits" 1.5.0 C(CO)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 
PDI "SYSTEMATIC NAME" ACDLabs              10.04 "3-hydroxypropyl dihydrogen phosphate" 
PDI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-hydroxypropyl dihydrogen phosphate" 
# 
