data_1JJ
# 
_chem_comp.id                                    1JJ 
_chem_comp.name                                  "[(1S)-1-hydroxypropyl]phosphonic 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                     2013-02-15 
_chem_comp.pdbx_modified_date                    2013-03-29 
_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                     1JJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4J1X 
_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 
1JJ C1 C1 C 0 1 N N S 99.336  52.264 47.453 -0.794 -0.289 0.438  C1 1JJ 1  
1JJ C2 C2 C 0 1 N N N 99.047  51.733 48.859 -1.741 0.696  -0.249 C2 1JJ 2  
1JJ C3 C3 C 0 1 N N N 100.305 51.639 49.734 -3.180 0.405  0.181  C3 1JJ 3  
1JJ O1 O1 O 0 1 N N N 96.520  51.912 47.147 1.151  0.084  -1.550 O1 1JJ 4  
1JJ O2 O2 O 0 1 N N N 98.033  51.475 45.078 1.213  1.523  0.524  O2 1JJ 5  
1JJ P1 P1 P 0 1 N N N 97.814  52.396 46.366 0.931  0.151  0.044  P1 1JJ 6  
1JJ O3 O3 O 0 1 N N N 100.228 51.375 46.807 -1.065 -1.613 -0.025 O3 1JJ 7  
1JJ O4 O4 O 0 1 N N N 97.607  53.919 45.924 1.928  -0.886 0.767  O4 1JJ 8  
1JJ H1 H1 H 0 1 N N N 99.754  53.280 47.516 -0.942 -0.243 1.517  H1 1JJ 9  
1JJ H2 H2 H 0 1 N N N 98.329  52.408 49.348 -1.476 1.715  0.036  H2 1JJ 10 
1JJ H3 H3 H 0 1 N N N 98.605  50.729 48.771 -1.656 0.588  -1.331 H3 1JJ 11 
1JJ H4 H4 H 0 1 N N N 100.033 51.253 50.727 -3.445 -0.614 -0.105 H4 1JJ 12 
1JJ H5 H5 H 0 1 N N N 101.030 50.959 49.262 -3.265 0.513  1.262  H5 1JJ 13 
1JJ H6 H6 H 0 1 N N N 100.754 52.638 49.839 -3.855 1.106  -0.309 H6 1JJ 14 
1JJ H7 H7 H 0 1 N N N 96.134  51.172 46.693 0.984  -0.788 -1.934 H7 1JJ 15 
1JJ H8 H8 H 0 1 N N N 99.841  51.073 45.994 -0.953 -1.727 -0.979 H8 1JJ 16 
1JJ H9 H9 H 0 1 N N N 97.654  53.984 44.977 2.865  -0.712 0.601  H9 1JJ 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 
1JJ O2 P1 DOUB N N 1  
1JJ O4 P1 SING N N 2  
1JJ P1 O1 SING N N 3  
1JJ P1 C1 SING N N 4  
1JJ O3 C1 SING N N 5  
1JJ C1 C2 SING N N 6  
1JJ C2 C3 SING N N 7  
1JJ C1 H1 SING N N 8  
1JJ C2 H2 SING N N 9  
1JJ C2 H3 SING N N 10 
1JJ C3 H4 SING N N 11 
1JJ C3 H5 SING N N 12 
1JJ C3 H6 SING N N 13 
1JJ O1 H7 SING N N 14 
1JJ O3 H8 SING N N 15 
1JJ O4 H9 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 
1JJ SMILES           ACDLabs              12.01 "O=P(O)(O)C(O)CC"                                                      
1JJ InChI            InChI                1.03  "InChI=1S/C3H9O4P/c1-2-3(4)8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/t3-/m0/s1" 
1JJ InChIKey         InChI                1.03  MVIJUJBSAAUHEM-VKHMYHEASA-N                                            
1JJ SMILES_CANONICAL CACTVS               3.370 "CC[C@@H](O)[P](O)(O)=O"                                               
1JJ SMILES           CACTVS               3.370 "CC[CH](O)[P](O)(O)=O"                                                 
1JJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H](O)P(=O)(O)O"                                                 
1JJ SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(O)P(=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 
1JJ "SYSTEMATIC NAME" ACDLabs              12.01 "[(1S)-1-hydroxypropyl]phosphonic acid"  
1JJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1S)-1-oxidanylpropyl]phosphonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1JJ "Create component" 2013-02-15 RCSB 
1JJ "Initial release"  2013-04-03 RCSB 
# 
