data_PIG
# 
_chem_comp.id                                    PIG 
_chem_comp.name                                  2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 O4" 
_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                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      PGE 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        150.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PIG 
_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        1UDC 
_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 
PIG O1  O1  O 0 1 N N N 17.359 -20.103 33.805 0.931  0.939  3.780  O1  PIG 1  
PIG C1  C1  C 0 1 N N N 17.643 -18.975 34.685 0.913  -0.458 3.484  C1  PIG 2  
PIG C2  C2  C 0 1 N N N 18.437 -19.544 35.828 -0.314 -0.783 2.630  C2  PIG 3  
PIG O2  O2  O 0 1 N N N 18.082 -19.045 37.112 -0.256 -0.039 1.411  O2  PIG 4  
PIG C3  C3  C 0 1 N N N 18.862 -19.420 38.268 -1.423 -0.383 0.662  C3  PIG 5  
PIG C4  C4  C 0 1 N N N 18.865 -20.917 38.159 -1.423 0.383  -0.662 C4  PIG 6  
PIG O3  O3  O 0 1 N N N 19.534 -21.627 39.203 -0.256 0.039  -1.411 O3  PIG 7  
PIG C5  C5  C 0 1 N N N 19.616 -23.071 39.219 -0.314 0.783  -2.630 C5  PIG 8  
PIG C6  C6  C 0 1 N N N 19.774 -23.591 37.788 0.912  0.459  -3.484 C6  PIG 9  
PIG O4  O4  O 0 1 N N N 19.933 -25.034 37.669 0.931  -0.938 -3.780 O4  PIG 10 
PIG HO1 HO1 H 0 1 N N N 16.857 -19.743 33.082 1.718  1.100  4.318  HO1 PIG 11 
PIG H11 1H1 H 0 1 N N N 18.145 -18.122 34.171 1.817  -0.726 2.937  H11 PIG 12 
PIG H12 2H1 H 0 1 N N N 16.732 -18.417 35.006 0.869  -1.026 4.414  H12 PIG 13 
PIG H21 1H2 H 0 1 N N N 18.382 -20.657 35.818 -0.328 -1.849 2.404  H21 PIG 14 
PIG H22 2H2 H 0 1 N N N 19.528 -19.402 35.647 -1.218 -0.515 3.177  H22 PIG 15 
PIG H31 1H3 H 0 1 N N N 19.869 -18.946 38.334 -1.423 -1.455 0.461  H31 PIG 16 
PIG H32 2H3 H 0 1 N N N 18.494 -19.015 39.240 -2.313 -0.121 1.233  H32 PIG 17 
PIG H41 1H4 H 0 1 N N N 17.818 -21.289 38.061 -2.313 0.120  -1.233 H41 PIG 18 
PIG H42 2H4 H 0 1 N N N 19.281 -21.221 37.170 -1.423 1.454  -0.461 H42 PIG 19 
PIG H51 1H5 H 0 1 N N N 20.424 -23.439 39.892 -1.218 0.515  -3.177 H51 PIG 20 
PIG H52 2H5 H 0 1 N N N 18.748 -23.536 39.742 -0.329 1.849  -2.404 H52 PIG 21 
PIG H61 1H6 H 0 1 N N N 18.922 -23.245 37.157 0.868  1.026  -4.414 H61 PIG 22 
PIG H62 2H6 H 0 1 N N N 20.617 -23.068 37.280 1.816  0.727  -2.937 H62 PIG 23 
PIG HO4 HO4 H 0 1 N N N 20.031 -25.356 36.780 1.718  -1.099 -4.318 HO4 PIG 24 
# 
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 
PIG O1 C1  SING N N 1  
PIG O1 HO1 SING N N 2  
PIG C1 C2  SING N N 3  
PIG C1 H11 SING N N 4  
PIG C1 H12 SING N N 5  
PIG C2 O2  SING N N 6  
PIG C2 H21 SING N N 7  
PIG C2 H22 SING N N 8  
PIG O2 C3  SING N N 9  
PIG C3 C4  SING N N 10 
PIG C3 H31 SING N N 11 
PIG C3 H32 SING N N 12 
PIG C4 O3  SING N N 13 
PIG C4 H41 SING N N 14 
PIG C4 H42 SING N N 15 
PIG O3 C5  SING N N 16 
PIG C5 C6  SING N N 17 
PIG C5 H51 SING N N 18 
PIG C5 H52 SING N N 19 
PIG C6 O4  SING N N 20 
PIG C6 H61 SING N N 21 
PIG C6 H62 SING N N 22 
PIG O4 HO4 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 
PIG SMILES           ACDLabs              10.04 OCCOCCOCCO                                        
PIG InChI            InChI                1.02b InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2 
PIG InChIKey         InChI                1.02b ZIBGPFATKBEMQZ-UHFFFAOYAS                         
PIG SMILES_CANONICAL CACTVS               3.341 OCCOCCOCCO                                        
PIG SMILES           CACTVS               3.341 OCCOCCOCCO                                        
PIG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(COCCOCCO)O                                      
PIG SMILES           "OpenEye OEToolkits" 1.5.0 C(COCCOCCO)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 
PIG "SYSTEMATIC NAME" ACDLabs              10.04 "2,2'-[ethane-1,2-diylbis(oxy)]diethanol" 
PIG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-(2-hydroxyethoxy)ethoxy]ethanol      
# 
