data_PG0
# 
_chem_comp.id                                    PG0 
_chem_comp.name                                  2-(2-METHOXYETHOXY)ETHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H12 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "PEG 6000" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        120.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PG0 
_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        2CU9 
_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 
PG0 C5  C5  C 0 1 N N N 25.340 3.823  19.878 3.551  -0.882 -0.083 C5  PG0 1  
PG0 O2  O2  O 0 1 N N N 25.588 2.430  19.761 2.317  -0.293 -0.496 O2  PG0 2  
PG0 C4  C4  C 0 1 N N N 26.039 1.978  18.468 1.832  0.470  0.610  C4  PG0 3  
PG0 C3  C3  C 0 1 N N N 27.479 1.483  18.615 0.505  1.131  0.232  C3  PG0 4  
PG0 O1  O1  O 0 1 N N N 27.871 0.359  17.826 -0.482 0.122  0.007  O1  PG0 5  
PG0 C2  C2  C 0 1 N N N 29.168 -0.154 18.208 -1.692 0.799  -0.341 C2  PG0 6  
PG0 C1  C1  C 0 1 N N N 30.273 0.891  17.970 -2.796 -0.229 -0.597 C1  PG0 7  
PG0 OTT OTT O 0 1 N N N 31.532 0.528  18.523 -3.088 -0.926 0.616  OTT PG0 8  
PG0 H51 1H5 H 0 1 N N N 24.391 4.069  19.378 4.258  -0.096 0.184  H51 PG0 9  
PG0 H52 2H5 H 0 1 N N N 26.160 4.382  19.405 3.377  -1.522 0.782  H52 PG0 10 
PG0 H53 3H5 H 0 1 N N N 25.276 4.096  20.942 3.961  -1.477 -0.898 H53 PG0 11 
PG0 H41 1H4 H 0 1 N N N 25.991 2.800  17.739 1.679  -0.188 1.466  H41 PG0 12 
PG0 H42 2H4 H 0 1 N N N 25.396 1.160  18.111 2.560  1.239  0.868  H42 PG0 13 
PG0 H31 1H3 H 0 1 N N N 27.560 1.143  19.658 0.180  1.783  1.042  H31 PG0 14 
PG0 H32 2H3 H 0 1 N N N 28.135 2.319  18.330 0.638  1.718  -0.677 H32 PG0 15 
PG0 H21 1H2 H 0 1 N N N 29.387 -1.040 17.594 -1.989 1.455  0.477  H21 PG0 16 
PG0 H22 2H2 H 0 1 N N N 29.148 -0.414 19.277 -1.531 1.391  -1.242 H22 PG0 17 
PG0 H11 1H1 H 0 1 N N N 29.955 1.818  18.470 -3.693 0.280  -0.948 H11 PG0 18 
PG0 H12 2H1 H 0 1 N N N 30.399 1.013  16.884 -2.462 -0.940 -1.353 H12 PG0 19 
PG0 HTT HTT H 0 1 N N N 32.173 0.447  17.826 -3.786 -1.563 0.412  HTT PG0 20 
# 
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 
PG0 C5  O2  SING N N 1  
PG0 C5  H51 SING N N 2  
PG0 C5  H52 SING N N 3  
PG0 C5  H53 SING N N 4  
PG0 O2  C4  SING N N 5  
PG0 C4  C3  SING N N 6  
PG0 C4  H41 SING N N 7  
PG0 C4  H42 SING N N 8  
PG0 C3  O1  SING N N 9  
PG0 C3  H31 SING N N 10 
PG0 C3  H32 SING N N 11 
PG0 O1  C2  SING N N 12 
PG0 C2  C1  SING N N 13 
PG0 C2  H21 SING N N 14 
PG0 C2  H22 SING N N 15 
PG0 C1  OTT SING N N 16 
PG0 C1  H11 SING N N 17 
PG0 C1  H12 SING N N 18 
PG0 OTT HTT SING N N 19 
# 
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 
PG0 SMILES           ACDLabs              10.04 OCCOCCOC                                       
PG0 InChI            InChI                1.02b InChI=1/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3 
PG0 InChIKey         InChI                1.02b SBASXUCJHJRPEV-UHFFFAOYAD                      
PG0 SMILES_CANONICAL CACTVS               3.341 COCCOCCO                                       
PG0 SMILES           CACTVS               3.341 COCCOCCO                                       
PG0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COCCOCCO                                       
PG0 SMILES           "OpenEye OEToolkits" 1.5.0 COCCOCCO                                       
# 
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 
PG0 "SYSTEMATIC NAME" ACDLabs              10.04 2-(2-methoxyethoxy)ethanol 
PG0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(2-methoxyethoxy)ethanol 
# 
