data_CRY
# 
_chem_comp.id                                    CRY 
_chem_comp.name                                  PROPANE-1,2,3-TRIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H8 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         GLYCEROL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-11-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      GOL 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        92.094 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CRY 
_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        1DE4 
_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 
CRY O1  O1  O 0 1 N N N 54.160 61.432 190.767 0.029  -0.243 2.416  O1  CRY 1  
CRY O2  O2  O 0 1 N N N 53.694 59.022 189.805 -1.372 0.178  0.000  O2  CRY 2  
CRY O3  O3  O 0 1 N N N 55.496 57.376 189.416 0.029  -0.243 -2.416 O3  CRY 3  
CRY C1  C1  C 0 1 N N N 55.334 60.654 190.556 0.695  0.242  1.249  C1  CRY 4  
CRY C2  C2  C 0 1 N N N 54.962 59.748 189.402 -0.017 -0.278 0.000  C2  CRY 5  
CRY C3  C3  C 0 1 N N N 56.134 58.694 189.144 0.695  0.242  -1.249 C3  CRY 6  
CRY HO1 HO1 H 0 1 N N N 54.393 62.000 191.491 0.509  0.106  3.178  HO1 CRY 7  
CRY HO2 HO2 H 0 1 N N N 53.460 58.453 189.080 -1.341 1.144  0.000  HO2 CRY 8  
CRY HO3 HO3 H 0 1 N N N 56.193 56.749 189.262 0.509  0.106  -3.178 HO3 CRY 9  
CRY H11 1H1 H 0 1 N N N 56.259 61.253 190.390 0.679  1.332  1.249  H11 CRY 10 
CRY H12 2H1 H 0 1 N N N 55.700 60.118 191.462 1.728  -0.105 1.249  H12 CRY 11 
CRY H21 1H2 H 0 1 N N N 54.807 60.332 188.464 -0.001 -1.368 0.000  H21 CRY 12 
CRY H31 1H3 H 0 1 N N N 57.061 58.885 189.732 0.679  1.332  -1.249 H31 CRY 13 
CRY H32 2H3 H 0 1 N N N 56.611 58.774 188.139 1.728  -0.105 -1.249 H32 CRY 14 
# 
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 
CRY O1 C1  SING N N 1  
CRY O1 HO1 SING N N 2  
CRY O2 C2  SING N N 3  
CRY O2 HO2 SING N N 4  
CRY O3 C3  SING N N 5  
CRY O3 HO3 SING N N 6  
CRY C1 C2  SING N N 7  
CRY C1 H11 SING N N 8  
CRY C1 H12 SING N N 9  
CRY C2 C3  SING N N 10 
CRY C2 H21 SING N N 11 
CRY C3 H31 SING N N 12 
CRY C3 H32 SING N N 13 
# 
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 
CRY SMILES           ACDLabs              10.04 OCC(O)CO                                
CRY InChI            InChI                1.02b InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 
CRY InChIKey         InChI                1.02b PEDCQBHIVMGVHV-UHFFFAOYAF               
CRY SMILES_CANONICAL CACTVS               3.341 OCC(O)CO                                
CRY SMILES           CACTVS               3.341 OCC(O)CO                                
CRY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C(CO)O)O                              
CRY SMILES           "OpenEye OEToolkits" 1.5.0 C(C(CO)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 
CRY "SYSTEMATIC NAME" ACDLabs              10.04 propane-1,2,3-triol 
CRY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 propane-1,2,3-triol 
# 
