data_PPP
# 
_chem_comp.id                                    PPP 
_chem_comp.name                                  3-PHENYL-1,2-PROPANDIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-12-12 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        152.190 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PPP 
_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        1HRN 
_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 
PPP C1    C1    C 0 1 N N N 55.369 89.052 69.163 0.353  0.415  3.011  C1    PPP 1  
PPP C2    C2    C 0 1 N N S 56.109 88.898 67.806 0.162  -0.115 1.589  C2    PPP 2  
PPP C3    C3    C 0 1 N N N 55.312 88.213 66.679 0.418  1.010  0.585  C3    PPP 3  
PPP "C1'" "C1'" C 0 1 Y N N 56.238 88.156 65.417 0.230  0.487  -0.814 "C1'" PPP 4  
PPP "C2'" "C2'" C 0 1 Y N N 56.540 86.973 64.841 -1.013 0.548  -1.414 "C2'" PPP 5  
PPP "C3'" "C3'" C 0 1 Y N N 57.291 86.934 63.720 -1.185 0.068  -2.699 "C3'" PPP 6  
PPP "C4'" "C4'" C 0 1 Y N N 57.769 88.069 63.175 -0.113 -0.472 -3.384 "C4'" PPP 7  
PPP "C5'" "C5'" C 0 1 Y N N 57.474 89.247 63.759 1.130  -0.533 -2.785 "C5'" PPP 8  
PPP "C6'" "C6'" C 0 1 Y N N 56.721 89.290 64.887 1.303  -0.049 -1.502 "C6'" PPP 9  
PPP O1    O1    O 0 1 N N N 55.332 87.805 69.860 0.114  -0.636 3.949  O1    PPP 10 
PPP O2    O2    O 0 1 N N N 57.240 88.103 68.014 -1.174 -0.595 1.435  O2    PPP 11 
PPP H11   1H1   H 0 1 N N N 55.813 89.862 69.787 -0.348 1.230  3.192  H11   PPP 12 
PPP H12   2H1   H 0 1 N N N 54.349 89.483 69.031 1.373  0.781  3.129  H12   PPP 13 
PPP H2    H2    H 0 1 N N N 56.319 89.941 67.473 0.864  -0.930 1.408  H2    PPP 14 
PPP H31   1H3   H 0 1 N N N 54.914 87.213 66.972 -0.282 1.824  0.766  H31   PPP 15 
PPP H32   2H3   H 0 1 N N N 54.332 88.705 66.477 1.438  1.376  0.703  H32   PPP 16 
PPP "H2'" "H2'" H 0 1 N N N 56.171 86.034 65.288 -1.850 0.971  -0.879 "H2'" PPP 17 
PPP "H3'" "H3'" H 0 1 N N N 57.516 85.964 63.244 -2.157 0.115  -3.167 "H3'" PPP 18 
PPP "H4'" "H4'" H 0 1 N N N 58.391 88.034 62.265 -0.248 -0.848 -4.388 "H4'" PPP 19 
PPP "H5'" "H5'" H 0 1 N N N 57.851 90.181 63.311 1.967  -0.956 -3.320 "H5'" PPP 20 
PPP "H6'" "H6'" H 0 1 N N N 56.500 90.253 65.376 2.275  -0.096 -1.033 "H6'" PPP 21 
PPP HO1   HO1   H 0 1 N N N 54.879 87.899 70.689 0.244  -0.259 4.830  HO1   PPP 22 
PPP HO2   HO2   H 0 1 N N N 57.692 88.008 67.184 -1.761 0.153  1.603  HO2   PPP 23 
# 
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 
PPP C1    C2    SING N N 1  
PPP C1    O1    SING N N 2  
PPP C1    H11   SING N N 3  
PPP C1    H12   SING N N 4  
PPP C2    C3    SING N N 5  
PPP C2    O2    SING N N 6  
PPP C2    H2    SING N N 7  
PPP C3    "C1'" SING N N 8  
PPP C3    H31   SING N N 9  
PPP C3    H32   SING N N 10 
PPP "C1'" "C2'" DOUB Y N 11 
PPP "C1'" "C6'" SING Y N 12 
PPP "C2'" "C3'" SING Y N 13 
PPP "C2'" "H2'" SING N N 14 
PPP "C3'" "C4'" DOUB Y N 15 
PPP "C3'" "H3'" SING N N 16 
PPP "C4'" "C5'" SING Y N 17 
PPP "C4'" "H4'" SING N N 18 
PPP "C5'" "C6'" DOUB Y N 19 
PPP "C5'" "H5'" SING N N 20 
PPP "C6'" "H6'" SING N N 21 
PPP O1    HO1   SING N N 22 
PPP O2    HO2   SING N N 23 
# 
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 
PPP SMILES           ACDLabs              10.04 "OC(Cc1ccccc1)CO"                                                        
PPP SMILES_CANONICAL CACTVS               3.341 "OC[C@@H](O)Cc1ccccc1"                                                   
PPP SMILES           CACTVS               3.341 "OC[CH](O)Cc1ccccc1"                                                     
PPP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H](CO)O"                                                 
PPP SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(CO)O"                                                      
PPP InChI            InChI                1.03  "InChI=1S/C9H12O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m0/s1" 
PPP InChIKey         InChI                1.03  JHWQMXKQJVAWKI-VIFPVBQESA-N                                              
# 
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 
PPP "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-3-phenylpropane-1,2-diol" 
PPP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-phenylpropane-1,2-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PPP "Create component"   1999-07-08 RCSB 
PPP "Modify descriptor"  2011-06-04 RCSB 
PPP "Obsolete component" 2011-12-12 RCSB 
# 
