data_P6G
# 
_chem_comp.id                                    P6G 
_chem_comp.name                                  "HEXAETHYLENE GLYCOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H26 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "POLYETHYLENE GLYCOL PEG400" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-29 
_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                        282.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P6G 
_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        1G8I 
_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 
P6G O1   O1   O 0 1 N N N 11.099 -4.313  10.275 0.583  0.231  7.711  O1   P6G 1  
P6G C2   C2   C 0 1 N N N 10.486 -5.581  10.511 1.382  -0.645 6.914  C2   P6G 2  
P6G C3   C3   C 0 1 N N N 10.924 -6.718  11.290 0.478  -1.440 5.969  C3   P6G 3  
P6G O4   O4   O 0 1 N N N 12.442 -6.730  11.638 -0.233 -0.539 5.119  O4   P6G 4  
P6G C5   C5   C 0 1 N N N 12.747 -7.417  12.871 -1.054 -1.338 4.265  C5   P6G 5  
P6G C6   C6   C 0 1 N N N 14.027 -6.949  13.300 -1.847 -0.429 3.325  C6   P6G 6  
P6G O7   O7   O 0 1 N N N 15.178 -7.051  12.297 -0.943 0.340  2.531  O7   P6G 7  
P6G C8   C8   C 0 1 N N N 16.441 -7.400  12.916 -1.740 1.164  1.678  C8   P6G 8  
P6G C9   C9   C 0 1 N N N 17.527 -7.488  11.911 -0.827 2.019  0.796  C9   P6G 9  
P6G O10  O10  O 0 1 N N N 17.793 -8.945  11.282 -0.001 1.168  0.000  O10  P6G 10 
P6G C11  C11  C 0 1 N N N 18.982 -9.663  11.698 0.823  2.021  -0.796 C11  P6G 11 
P6G C12  C12  C 0 1 N N N 19.069 -10.949 11.028 1.737  1.168  -1.678 C12  P6G 12 
P6G O13  O13  O 0 1 N N N 18.687 -12.224 11.883 0.942  0.343  -2.531 O13  P6G 13 
P6G C14  C14  C 0 1 N N N 19.686 -13.241 12.046 1.848  -0.425 -3.325 C14  P6G 14 
P6G C15  C15  C 0 1 N N N 19.241 -14.350 12.859 1.057  -1.335 -4.265 C15  P6G 15 
P6G O16  O16  O 0 1 N N N 17.778 -14.267 13.420 0.234  -0.538 -5.119 O16  P6G 16 
P6G C17  C17  C 0 1 N N N 17.545 -14.792 14.736 -0.475 -1.441 -5.969 C17  P6G 17 
P6G C18  C18  C 0 1 N N N 16.139 -15.097 14.864 -1.380 -0.648 -6.914 C18  P6G 18 
P6G O19  O19  O 0 1 N N N 15.420 -14.273 16.017 -0.583 0.229  -7.711 O19  P6G 19 
P6G H1   H1   H 0 1 N N N 10.811 -3.566  9.763  1.189  0.712  8.291  H1   P6G 20 
P6G H21  1H2  H 0 1 N N N 9.474  -5.336  10.910 2.091  -0.059 6.330  H21  P6G 21 
P6G H22  2H2  H 0 1 N N N 10.288 -5.993  9.494  1.925  -1.332 7.562  H22  P6G 22 
P6G H31  1H3  H 0 1 N N N 10.314 -6.805  12.219 1.088  -2.108 5.361  H31  P6G 23 
P6G H32  2H3  H 0 1 N N N 10.638 -7.667  10.780 -0.231 -2.026 6.553  H32  P6G 24 
P6G H51  1H5  H 0 1 N N N 11.954 -7.300  13.646 -0.425 -2.007 3.679  H51  P6G 25 
P6G H52  2H5  H 0 1 N N N 12.693 -8.527  12.780 -1.744 -1.925 4.871  H52  P6G 26 
P6G H61  1H6  H 0 1 N N N 13.937 -5.896  13.656 -2.474 -1.038 2.673  H61  P6G 27 
P6G H62  2H6  H 0 1 N N N 14.312 -7.464  14.246 -2.477 0.240  3.911  H62  P6G 28 
P6G H81  1H8  H 0 1 N N N 16.701 -6.695  13.739 -2.368 0.535  1.047  H81  P6G 29 
P6G H82  2H8  H 0 1 N N N 16.358 -8.338  13.512 -2.370 1.814  2.285  H82  P6G 30 
P6G H91  1H9  H 0 1 N N N 17.346 -6.751  11.094 -1.435 2.648  0.146  H91  P6G 31 
P6G H92  2H9  H 0 1 N N N 18.473 -7.083  12.340 -0.199 2.649  1.426  H92  P6G 32 
P6G H111 1H11 H 0 0 N N N 19.904 -9.055  11.546 0.194  2.650  -1.426 H111 P6G 33 
P6G H112 2H11 H 0 0 N N N 19.031 -9.771  12.806 1.430  2.651  -0.146 H112 P6G 34 
P6G H121 1H12 H 0 0 N N N 18.457 -10.927 10.096 2.366  1.819  -2.285 H121 P6G 35 
P6G H122 2H12 H 0 0 N N N 20.090 -11.078 10.599 2.367  0.540  -1.047 H122 P6G 36 
P6G H141 1H14 H 0 0 N N N 20.054 -13.597 11.056 2.476  0.245  -3.911 H141 P6G 37 
P6G H142 2H14 H 0 0 N N N 20.631 -12.807 12.448 2.476  -1.033 -2.673 H142 P6G 38 
P6G H151 1H15 H 0 0 N N N 19.372 -15.303 12.296 0.429  -2.006 -3.679 H151 P6G 39 
P6G H152 2H15 H 0 0 N N N 19.956 -14.508 13.699 1.748  -1.921 -4.871 H152 P6G 40 
P6G H171 1H17 H 0 0 N N N 18.196 -15.666 14.969 0.235  -2.026 -6.553 H171 P6G 41 
P6G H172 2H17 H 0 0 N N N 17.910 -14.111 15.539 -1.083 -2.111 -5.361 H172 P6G 42 
P6G H181 1H18 H 0 0 N N N 15.613 -14.957 13.890 -1.922 -1.337 -7.562 H181 P6G 43 
P6G H182 2H18 H 0 0 N N N 15.982 -16.192 15.002 -2.091 -0.063 -6.330 H182 P6G 44 
P6G H19  H19  H 0 1 N N N 14.495 -14.473 16.101 -1.190 0.709  -8.291 H19  P6G 45 
# 
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 
P6G O1  C2   SING N N 1  
P6G O1  H1   SING N N 2  
P6G C2  C3   SING N N 3  
P6G C2  H21  SING N N 4  
P6G C2  H22  SING N N 5  
P6G C3  O4   SING N N 6  
P6G C3  H31  SING N N 7  
P6G C3  H32  SING N N 8  
P6G O4  C5   SING N N 9  
P6G C5  C6   SING N N 10 
P6G C5  H51  SING N N 11 
P6G C5  H52  SING N N 12 
P6G C6  O7   SING N N 13 
P6G C6  H61  SING N N 14 
P6G C6  H62  SING N N 15 
P6G O7  C8   SING N N 16 
P6G C8  C9   SING N N 17 
P6G C8  H81  SING N N 18 
P6G C8  H82  SING N N 19 
P6G C9  O10  SING N N 20 
P6G C9  H91  SING N N 21 
P6G C9  H92  SING N N 22 
P6G O10 C11  SING N N 23 
P6G C11 C12  SING N N 24 
P6G C11 H111 SING N N 25 
P6G C11 H112 SING N N 26 
P6G C12 O13  SING N N 27 
P6G C12 H121 SING N N 28 
P6G C12 H122 SING N N 29 
P6G O13 C14  SING N N 30 
P6G C14 C15  SING N N 31 
P6G C14 H141 SING N N 32 
P6G C14 H142 SING N N 33 
P6G C15 O16  SING N N 34 
P6G C15 H151 SING N N 35 
P6G C15 H152 SING N N 36 
P6G O16 C17  SING N N 37 
P6G C17 C18  SING N N 38 
P6G C17 H171 SING N N 39 
P6G C17 H172 SING N N 40 
P6G C18 O19  SING N N 41 
P6G C18 H181 SING N N 42 
P6G C18 H182 SING N N 43 
P6G O19 H19  SING N N 44 
# 
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 
P6G SMILES           ACDLabs              10.04 O(CCO)CCOCCOCCOCCOCCO                                                            
P6G InChI            InChI                1.02b InChI=1/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2 
P6G InChIKey         InChI                1.02b IIRDTKBZINWQAW-UHFFFAOYAJ                                                        
P6G SMILES_CANONICAL CACTVS               3.341 OCCOCCOCCOCCOCCOCCO                                                              
P6G SMILES           CACTVS               3.341 OCCOCCOCCOCCOCCOCCO                                                              
P6G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCO)O                                                            
P6G SMILES           "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCO)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 
P6G "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12,15-pentaoxaheptadecane-1,17-diol                          
P6G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol 
# 
