data_S0H
# 
_chem_comp.id                                    S0H 
_chem_comp.name                                  "(S)-2-HYDROXYPROPYLPHOSPHONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H9 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-06 
_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                        140.075 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S0H 
_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        1ZZ7 
_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 
S0H P1   P1  P 0 1 N N N 83.775 25.222 26.619 -1.024 -0.019 0.021  P1   S0H 1  
S0H C2   C2  C 0 1 N N N 83.517 23.683 27.574 0.554  -0.762 0.552  C2   S0H 2  
S0H C3   C3  C 0 1 N N S 84.110 23.823 28.987 1.704  -0.143 -0.246 C3   S0H 3  
S0H O6   O6  O 0 1 N N N 83.583 24.928 29.659 1.812  1.245  0.073  O6   S0H 4  
S0H C1   C1  C 0 1 N N N 83.826 22.950 29.579 3.012  -0.852 0.110  C1   S0H 5  
S0H O13  O13 O 0 1 N N N 82.963 25.278 25.398 -1.311 -0.412 -1.514 O13  S0H 6  
S0H O14  O14 O 0 1 N N N 85.309 25.366 26.308 -0.943 1.453  0.146  O14  S0H 7  
S0H O15  O15 O 0 1 N N N 83.626 26.478 27.521 -2.217 -0.573 0.949  O15  S0H 8  
S0H H21  1H2 H 0 1 N N N 82.442 23.386 27.602 0.527  -1.837 0.376  H21  S0H 9  
S0H H22  2H2 H 0 1 N N N 83.920 22.790 27.040 0.706  -0.571 1.615  H22  S0H 10 
S0H H3   H3  H 0 1 N N N 85.214 23.929 28.873 1.507  -0.256 -1.312 H3   S0H 11 
S0H HO6  HO6 H 0 1 N N N 83.949 25.014 30.531 2.546  1.596  -0.450 HO6  S0H 12 
S0H H11  1H1 H 0 1 N N N 84.255 23.051 30.602 3.830  -0.412 -0.459 H11  S0H 13 
S0H H12  2H1 H 0 1 N N N 82.722 22.788 29.595 3.208  -0.739 1.176  H12  S0H 14 
S0H H13A 3H1 H 0 0 N N N 84.116 21.991 29.089 2.929  -1.912 -0.134 H13A S0H 15 
S0H H13  H13 H 0 1 N N N 83.097 26.077 24.902 -1.356 -1.377 -1.552 H13  S0H 16 
S0H H15  H15 H 0 1 N N N 83.760 27.277 27.025 -3.031 -0.157 0.635  H15  S0H 17 
# 
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 
S0H P1  C2   SING N N 1  
S0H P1  O13  SING N N 2  
S0H P1  O14  DOUB N N 3  
S0H P1  O15  SING N N 4  
S0H C2  C3   SING N N 5  
S0H C2  H21  SING N N 6  
S0H C2  H22  SING N N 7  
S0H C3  O6   SING N N 8  
S0H C3  C1   SING N N 9  
S0H C3  H3   SING N N 10 
S0H O6  HO6  SING N N 11 
S0H C1  H11  SING N N 12 
S0H C1  H12  SING N N 13 
S0H C1  H13A SING N N 14 
S0H O13 H13  SING N N 15 
S0H O15 H15  SING N N 16 
# 
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 
S0H SMILES           ACDLabs              10.04 O=P(O)(O)CC(O)C                                                             
S0H InChI            InChI                1.02b InChI=1/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/t3-/m0/s1/f/h5-6H 
S0H InChIKey         InChI                1.02b ZFVCONUOLQASEW-KYQVMWTHDY                                                   
S0H SMILES_CANONICAL CACTVS               3.341 C[C@H](O)C[P](O)(O)=O                                                       
S0H SMILES           CACTVS               3.341 C[CH](O)C[P](O)(O)=O                                                        
S0H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](CP(=O)(O)O)O                                                        
S0H SMILES           "OpenEye OEToolkits" 1.5.0 CC(CP(=O)(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 
S0H "SYSTEMATIC NAME" ACDLabs              10.04 "[(2S)-2-hydroxypropyl]phosphonic acid" 
S0H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-hydroxypropyl]phosphonic acid" 
# 
