data_PE6
# 
_chem_comp.id                                    PE6 
_chem_comp.name                                  "PHOSPHORYL-HEXAETHYLENE GLYCOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H27 O10 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-10-26 
_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                        362.311 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PE6 
_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        1G1N 
_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 
PE6 C3   C3   C 0 1 N N N 4.101 -8.507  28.169 -0.108 1.312  -4.950 C3   PE6 1  
PE6 O2   O2   O 0 1 N N N 3.240 -8.682  29.279 -0.464 0.165  -5.723 O2   PE6 2  
PE6 P1   P1   P 0 1 N N N 2.014 -9.730  29.226 0.695  -0.035 -6.820 P1   PE6 3  
PE6 OP1  1OP  O 0 1 N N N 2.575 -11.071 28.944 1.991  -0.245 -6.135 OP1  PE6 4  
PE6 OP2  2OP  O 0 1 N N N 1.176 -9.524  30.428 0.356  -1.319 -7.732 OP2  PE6 5  
PE6 C4   C4   C 0 1 N N N 5.134 -7.418  28.461 -1.176 1.560  -3.883 C4   PE6 6  
PE6 O5   O5   O 0 1 N N N 4.482 -6.219  28.896 -1.268 0.419  -3.027 O5   PE6 7  
PE6 C6   C6   C 0 1 N N N 5.432 -5.161  29.057 -2.276 0.711  -2.057 C6   PE6 8  
PE6 C7   C7   C 0 1 N N N 4.759 -3.911  29.626 -2.426 -0.476 -1.104 C7   PE6 9  
PE6 O8   O8   O 0 1 N N N 5.691 -2.831  29.533 -1.182 -0.715 -0.442 O8   PE6 10 
PE6 C9   C9   C 0 1 N N N 5.189 -1.629  30.124 -1.386 -1.830 0.428  C9   PE6 11 
PE6 C10  C10  C 0 1 N N N 6.224 -0.531  29.878 -0.086 -2.140 1.172  C10  PE6 12 
PE6 O11  O11  O 0 1 N N N 5.792 0.713   30.436 0.306  -1.001 1.940  O11  PE6 13 
PE6 O20  O20  O 0 1 N N N 4.375 8.298   27.933 0.173  -0.526 9.715  O20  PE6 14 
PE6 C19  C19  C 0 1 N N N 3.053 7.801   28.034 -1.028 -0.140 9.046  C19  PE6 15 
PE6 C18  C18  C 0 1 N N N 2.672 7.606   29.506 -0.726 1.000  8.072  C18  PE6 16 
PE6 O17  O17  O 0 1 N N N 3.681 6.905   30.245 0.235  0.563  7.110  O17  PE6 17 
PE6 C16  C16  C 0 1 N N N 3.881 5.565   29.782 0.474  1.667  6.235  C16  PE6 18 
PE6 C15  C15  C 0 1 N N N 4.958 4.911   30.645 1.501  1.264  5.174  C15  PE6 19 
PE6 O14  O14  O 0 1 N N N 5.290 3.622   30.121 0.999  0.158  4.421  O14  PE6 20 
PE6 C13  C13  C 0 1 N N N 6.368 3.043   30.861 1.997  -0.168 3.453  C13  PE6 21 
PE6 C12  C12  C 0 1 N N N 6.792 1.716   30.231 1.520  -1.351 2.608  C12  PE6 22 
PE6 OP3  3OP  O 0 1 N Y N 1.178 -9.257  27.922 0.787  1.274  -7.751 OP3  PE6 23 
PE6 H31  1H3  H 0 1 N N N 4.618 -9.440  27.944 -0.037 2.183  -5.602 H31  PE6 24 
PE6 H32  2H3  H 0 1 N N N 3.521 -8.203  27.296 0.854  1.141  -4.468 H32  PE6 25 
PE6 HOP2 2HOP H 0 0 N N N 0.454 -10.140 30.396 1.074  -1.403 -8.374 HOP2 PE6 26 
PE6 H41  1H4  H 0 1 N N N 5.817 -7.767  29.237 -2.138 1.732  -4.364 H41  PE6 27 
PE6 H42  2H4  H 0 1 N N N 5.696 -7.226  27.546 -0.904 2.436  -3.293 H42  PE6 28 
PE6 H61  1H6  H 0 1 N N N 6.221 -5.469  29.745 -3.224 0.893  -2.562 H61  PE6 29 
PE6 H62  2H6  H 0 1 N N N 5.873 -4.920  28.089 -1.990 1.597  -1.491 H62  PE6 30 
PE6 H71  1H7  H 0 1 N N N 3.862 -3.677  29.051 -2.712 -1.362 -1.671 H71  PE6 31 
PE6 H72  2H7  H 0 1 N N N 4.489 -4.091  30.667 -3.195 -0.254 -0.365 H72  PE6 32 
PE6 H91  1H9  H 0 1 N N N 4.240 -1.346  29.671 -1.685 -2.699 -0.157 H91  PE6 33 
PE6 H92  2H9  H 0 1 N N N 5.049 -1.771  31.196 -2.168 -1.590 1.148  H92  PE6 34 
PE6 H101 1H10 H 0 0 N N N 7.164 -0.837  30.340 0.696  -2.379 0.452  H101 PE6 35 
PE6 H102 2H10 H 0 0 N N N 6.375 -0.420  28.803 -0.241 -2.990 1.836  H102 PE6 36 
PE6 H20  H20  H 0 1 N N N 4.611 8.418   27.020 -0.060 -1.246 10.317 H20  PE6 37 
PE6 H191 1H19 H 0 0 N N N 2.956 6.855   27.507 -1.426 -0.992 8.494  H191 PE6 38 
PE6 H192 2H19 H 0 0 N N N 2.361 8.512   27.579 -1.762 0.192  9.780  H192 PE6 39 
PE6 H181 1H18 H 0 0 N N N 2.546 8.593   29.952 -1.643 1.294  7.562  H181 PE6 40 
PE6 H182 2H18 H 0 0 N N N 1.721 7.075   29.575 -0.328 1.852  8.623  H182 PE6 41 
PE6 H161 1H16 H 0 0 N N N 2.954 4.994   29.855 -0.458 1.953  5.747  H161 PE6 42 
PE6 H162 2H16 H 0 0 N N N 4.236 5.566   28.753 0.857  2.510  6.809  H162 PE6 43 
PE6 H151 1H15 H 0 0 N N N 5.840 5.553   30.626 1.683  2.106  4.506  H151 PE6 44 
PE6 H152 2H15 H 0 0 N N N 4.601 4.818   31.672 2.433  0.978  5.661  H152 PE6 45 
PE6 H131 1H13 H 0 0 N N N 7.229 3.712   30.833 2.173  0.691  2.807  H131 PE6 46 
PE6 H132 2H13 H 0 0 N N N 6.070 2.881   31.898 2.923  -0.435 3.962  H132 PE6 47 
PE6 H121 1H12 H 0 0 N N N 7.725 1.402   30.701 2.282  -1.601 1.869  H121 PE6 48 
PE6 H122 2H12 H 0 0 N N N 6.962 1.864   29.163 1.344  -2.211 3.254  H122 PE6 49 
PE6 HOP3 3HOP H 0 0 N N N 0.456 -9.873  27.890 -0.074 1.374  -8.178 HOP3 PE6 50 
# 
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 
PE6 C3  O2   SING N N 1  
PE6 C3  C4   SING N N 2  
PE6 C3  H31  SING N N 3  
PE6 C3  H32  SING N N 4  
PE6 O2  P1   SING N N 5  
PE6 P1  OP1  DOUB N N 6  
PE6 P1  OP2  SING N N 7  
PE6 P1  OP3  SING N N 8  
PE6 OP2 HOP2 SING N N 9  
PE6 C4  O5   SING N N 10 
PE6 C4  H41  SING N N 11 
PE6 C4  H42  SING N N 12 
PE6 O5  C6   SING N N 13 
PE6 C6  C7   SING N N 14 
PE6 C6  H61  SING N N 15 
PE6 C6  H62  SING N N 16 
PE6 C7  O8   SING N N 17 
PE6 C7  H71  SING N N 18 
PE6 C7  H72  SING N N 19 
PE6 O8  C9   SING N N 20 
PE6 C9  C10  SING N N 21 
PE6 C9  H91  SING N N 22 
PE6 C9  H92  SING N N 23 
PE6 C10 O11  SING N N 24 
PE6 C10 H101 SING N N 25 
PE6 C10 H102 SING N N 26 
PE6 O11 C12  SING N N 27 
PE6 O20 C19  SING N N 28 
PE6 O20 H20  SING N N 29 
PE6 C19 C18  SING N N 30 
PE6 C19 H191 SING N N 31 
PE6 C19 H192 SING N N 32 
PE6 C18 O17  SING N N 33 
PE6 C18 H181 SING N N 34 
PE6 C18 H182 SING N N 35 
PE6 O17 C16  SING N N 36 
PE6 C16 C15  SING N N 37 
PE6 C16 H161 SING N N 38 
PE6 C16 H162 SING N N 39 
PE6 C15 O14  SING N N 40 
PE6 C15 H151 SING N N 41 
PE6 C15 H152 SING N N 42 
PE6 O14 C13  SING N N 43 
PE6 C13 C12  SING N N 44 
PE6 C13 H131 SING N N 45 
PE6 C13 H132 SING N N 46 
PE6 C12 H121 SING N N 47 
PE6 C12 H122 SING N N 48 
PE6 OP3 HOP3 SING N N 49 
# 
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 
PE6 SMILES           ACDLabs              10.04 O=P(O)(O)OCCOCCOCCOCCOCCOCCO                                                                                        
PE6 InChI            InChI                1.02b InChI=1/C12H27O10P/c13-1-2-17-3-4-18-5-6-19-7-8-20-9-10-21-11-12-22-23(14,15)16/h13H,1-12H2,(H2,14,15,16)/f/h14-15H 
PE6 InChIKey         InChI                1.02b PTMCGHPIYOSATH-VPQZEOPVCS                                                                                           
PE6 SMILES_CANONICAL CACTVS               3.341 OCCOCCOCCOCCOCCOCCO[P](O)(O)=O                                                                                      
PE6 SMILES           CACTVS               3.341 OCCOCCOCCOCCOCCOCCO[P](O)(O)=O                                                                                      
PE6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOP(=O)(O)O)O                                                                                      
PE6 SMILES           "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOP(=O)(O)O)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 
PE6 "SYSTEMATIC NAME" ACDLabs              10.04 "17-hydroxy-3,6,9,12,15-pentaoxaheptadec-1-yl dihydrogen phosphate"                     
PE6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate" 
# 
