data_PEG
# 
_chem_comp.id                                    PEG 
_chem_comp.name                                  DI(HYDROXYETHYL)ETHER 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAS 
_chem_comp.formula                               "C4 H10 O3" 
_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                    2008-12-05 
_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                        106.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PEG 
_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        1DP7 
_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 
PEG C1  C1  C 0 1 N N N 41.441 37.075 46.961 0.023  0.561  2.350  C1  PEG 1  
PEG O1  O1  O 0 1 N N N 41.169 36.262 45.821 -0.800 -0.569 2.640  O1  PEG 2  
PEG C2  C2  C 0 1 N N N 42.671 36.527 47.673 0.877  0.266  1.115  C2  PEG 3  
PEG O2  O2  O 0 1 N N N 42.583 35.973 49.017 0.025  0.000  0.000  O2  PEG 4  
PEG C3  C3  C 0 1 N N N 43.768 35.450 49.688 0.877  -0.266 -1.115 C3  PEG 5  
PEG C4  C4  C 0 1 N N N 43.382 34.037 50.091 0.023  -0.561 -2.350 C4  PEG 6  
PEG O4  O4  O 0 1 N N N 44.336 33.237 50.766 -0.800 0.569  -2.640 O4  PEG 7  
PEG H11 1H1 H 0 1 N N N 41.545 38.153 46.699 -0.605 1.430  2.158  H11 PEG 8  
PEG H12 2H1 H 0 1 N N N 40.560 37.164 47.639 0.673  0.764  3.201  H12 PEG 9  
PEG HO1 HO1 H 0 1 N N N 40.401 36.603 45.376 -1.321 -0.342 3.423  HO1 PEG 10 
PEG H21 1H2 H 0 1 N N N 43.136 35.758 47.013 1.507  1.128  0.894  H21 PEG 11 
PEG H22 2H2 H 0 1 N N N 43.449 37.325 47.680 1.507  -0.602 1.308  H22 PEG 12 
PEG H31 1H3 H 0 1 N N N 44.700 35.511 49.079 1.507  0.602  -1.308 H31 PEG 13 
PEG H32 2H3 H 0 1 N N N 44.129 36.081 50.532 1.507  -1.128 -0.894 H32 PEG 14 
PEG H41 1H4 H 0 1 N N N 42.449 34.077 50.700 0.673  -0.764 -3.201 H41 PEG 15 
PEG H42 2H4 H 0 1 N N N 43.025 33.488 49.187 -0.605 -1.430 -2.158 H42 PEG 16 
PEG HO4 HO4 H 0 1 N N N 44.094 32.353 51.018 -1.321 0.342  -3.423 HO4 PEG 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 
PEG C1 O1  SING N N 1  
PEG C1 C2  SING N N 2  
PEG C1 H11 SING N N 3  
PEG C1 H12 SING N N 4  
PEG O1 HO1 SING N N 5  
PEG C2 O2  SING N N 6  
PEG C2 H21 SING N N 7  
PEG C2 H22 SING N N 8  
PEG O2 C3  SING N N 9  
PEG C3 C4  SING N N 10 
PEG C3 H31 SING N N 11 
PEG C3 H32 SING N N 12 
PEG C4 O4  SING N N 13 
PEG C4 H41 SING N N 14 
PEG C4 H42 SING N N 15 
PEG O4 HO4 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 
PEG SMILES           ACDLabs              10.04 OCCOCCO                                    
PEG InChI            InChI                1.02b InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 
PEG InChIKey         InChI                1.02b MTHSVFCYNBDYFN-UHFFFAOYAK                  
PEG SMILES_CANONICAL CACTVS               3.341 OCCOCCO                                    
PEG SMILES           CACTVS               3.341 OCCOCCO                                    
PEG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(COCCO)O                                  
PEG SMILES           "OpenEye OEToolkits" 1.5.0 C(COCCO)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 
PEG "SYSTEMATIC NAME" ACDLabs              10.04 "2,2'-oxydiethanol"        
PEG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(2-hydroxyethoxy)ethanol 
# 
