data_PG5
# 
_chem_comp.id                                    PG5 
_chem_comp.name                                  "1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H18 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-09-21 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        178.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PG5 
_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        1D1J 
_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 
PG5 C1  C1  C 0 1 N N N 41.129 4.654  87.030 1.750  -0.737 -4.667 C1  PG5 1  
PG5 O1  O1  O 0 1 N N N 40.574 5.165  85.798 0.587  -0.575 -3.852 O1  PG5 2  
PG5 C2  C2  C 0 1 N N N 40.970 6.544  85.621 0.568  0.788  -3.425 C2  PG5 3  
PG5 C3  C3  C 0 1 N N N 40.043 7.276  84.604 -0.658 1.029  -2.544 C3  PG5 4  
PG5 O2  O2  O 0 1 N N N 39.724 8.599  85.090 -0.600 0.173  -1.401 O2  PG5 5  
PG5 C4  C4  C 0 1 N N N 39.902 9.598  84.062 -1.767 0.444  -0.622 C4  PG5 6  
PG5 C5  C5  C 0 1 N N N 40.497 10.910 84.666 -1.767 -0.444 0.622  C5  PG5 7  
PG5 O3  O3  O 0 1 N N N 39.531 11.985 84.598 -0.600 -0.173 1.401  O3  PG5 8  
PG5 C6  C6  C 0 1 N N N 40.097 13.226 85.073 -0.658 -1.029 2.544  C6  PG5 9  
PG5 C7  C7  C 0 1 N N N 38.963 14.202 85.516 0.569  -0.788 3.425  C7  PG5 10 
PG5 O4  O4  O 0 1 N N N 39.514 15.417 86.081 0.587  0.575  3.852  O4  PG5 11 
PG5 C8  C8  C 0 1 N N N 38.720 15.847 87.211 1.750  0.737  4.667  C8  PG5 12 
PG5 H11 1H1 H 0 1 N N N 40.823 3.590  87.166 2.639  -0.503 -4.081 H11 PG5 13 
PG5 H12 2H1 H 0 1 N N N 42.235 4.782  87.077 1.807  -1.767 -5.018 H12 PG5 14 
PG5 H13 3H1 H 0 1 N N N 40.856 5.285  87.907 1.691  -0.064 -5.522 H13 PG5 15 
PG5 H21 1H2 H 0 1 N N N 41.014 7.084  86.595 1.473  1.002  -2.855 H21 PG5 16 
PG5 H22 2H2 H 0 1 N N N 42.042 6.626  85.328 0.524  1.441  -4.296 H22 PG5 17 
PG5 H31 1H3 H 0 1 N N N 40.483 7.301  83.580 -0.672 2.069  -2.218 H31 PG5 18 
PG5 H32 2H3 H 0 1 N N N 39.127 6.683  84.372 -1.562 0.815  -3.113 H32 PG5 19 
PG5 H41 1H4 H 0 1 N N N 40.519 9.215  83.215 -1.767 1.492  -0.321 H41 PG5 20 
PG5 H42 2H4 H 0 1 N N N 38.955 9.791  83.504 -2.657 0.237  -1.216 H42 PG5 21 
PG5 H51 1H5 H 0 1 N N N 40.871 10.754 85.704 -2.657 -0.237 1.216  H51 PG5 22 
PG5 H52 2H5 H 0 1 N N N 41.461 11.188 84.181 -1.767 -1.492 0.321  H52 PG5 23 
PG5 H61 1H6 H 0 1 N N N 40.843 13.059 85.884 -1.562 -0.815 3.113  H61 PG5 24 
PG5 H62 2H6 H 0 1 N N N 40.774 13.690 84.318 -0.672 -2.069 2.218  H62 PG5 25 
PG5 H71 1H7 H 0 1 N N N 38.258 14.420 84.679 0.525  -1.441 4.296  H71 PG5 26 
PG5 H72 2H7 H 0 1 N N N 38.248 13.710 86.216 1.473  -1.002 2.855  H72 PG5 27 
PG5 H81 1H8 H 0 1 N N N 39.144 16.782 87.645 1.807  1.767  5.018  H81 PG5 28 
PG5 H82 2H8 H 0 1 N N N 37.643 15.962 86.944 1.691  0.064  5.522  H82 PG5 29 
PG5 H83 3H8 H 0 1 N N N 38.614 15.042 87.975 2.639  0.503  4.081  H83 PG5 30 
# 
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 
PG5 C1 O1  SING N N 1  
PG5 C1 H11 SING N N 2  
PG5 C1 H12 SING N N 3  
PG5 C1 H13 SING N N 4  
PG5 O1 C2  SING N N 5  
PG5 C2 C3  SING N N 6  
PG5 C2 H21 SING N N 7  
PG5 C2 H22 SING N N 8  
PG5 C3 O2  SING N N 9  
PG5 C3 H31 SING N N 10 
PG5 C3 H32 SING N N 11 
PG5 O2 C4  SING N N 12 
PG5 C4 C5  SING N N 13 
PG5 C4 H41 SING N N 14 
PG5 C4 H42 SING N N 15 
PG5 C5 O3  SING N N 16 
PG5 C5 H51 SING N N 17 
PG5 C5 H52 SING N N 18 
PG5 O3 C6  SING N N 19 
PG5 C6 C7  SING N N 20 
PG5 C6 H61 SING N N 21 
PG5 C6 H62 SING N N 22 
PG5 C7 O4  SING N N 23 
PG5 C7 H71 SING N N 24 
PG5 C7 H72 SING N N 25 
PG5 O4 C8  SING N N 26 
PG5 C8 H81 SING N N 27 
PG5 C8 H82 SING N N 28 
PG5 C8 H83 SING N N 29 
# 
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 
PG5 SMILES           ACDLabs              10.04 "O(C)CCOCCOCCOC"                                          
PG5 SMILES_CANONICAL CACTVS               3.341 COCCOCCOCCOC                                              
PG5 SMILES           CACTVS               3.341 COCCOCCOCCOC                                              
PG5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COCCOCCOCCOC                                              
PG5 SMILES           "OpenEye OEToolkits" 1.5.0 COCCOCCOCCOC                                              
PG5 InChI            InChI                1.03  InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3 
PG5 InChIKey         InChI                1.03  YFNKIDBQEZZDLK-UHFFFAOYSA-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 
PG5 "SYSTEMATIC NAME" ACDLabs              10.04 2,5,8,11-tetraoxadodecane                       
PG5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PG5 "Create component"  1999-09-21 RCSB 
PG5 "Modify descriptor" 2011-06-04 RCSB 
# 
