data_7PG
# 
_chem_comp.id                                    7PG 
_chem_comp.name                                  2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H36 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        384.462 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7PG 
_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        ? 
_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 
7PG OXT  OXT  O 0 1 N N N 23.131 134.510 41.783 -14.114 6.072  7.339  OXT  7PG 1  
7PG C1   C1   C 0 1 N N N 23.748 133.961 40.555 -12.741 5.894  7.663  C1   7PG 2  
7PG C2   C2   C 0 1 N N N 22.611 133.875 39.487 -11.908 6.085  6.410  C2   7PG 3  
7PG O1   O1   O 0 1 N N N 23.150 133.768 38.167 -12.290 5.112  5.445  O1   7PG 4  
7PG C3   C3   C 0 1 N N N 22.164 134.169 37.166 -11.540 5.245  4.246  C3   7PG 5  
7PG C4   C4   C 0 1 N N N 22.703 133.767 35.795 -11.974 4.169  3.269  C4   7PG 6  
7PG O2   O2   O 0 1 N N N 21.738 133.893 34.743 -11.719 2.892  3.841  O2   7PG 7  
7PG C5   C5   C 0 1 N N N 21.278 132.691 34.091 -12.108 1.843  2.966  C5   7PG 8  
7PG C6   C6   C 0 1 N N N 21.738 131.363 34.717 -11.791 0.511  3.618  C6   7PG 9  
7PG O3   O3   O 0 1 N N N 22.923 130.890 34.047 -10.390 0.430  3.851  O3   7PG 10 
7PG C7   C7   C 0 1 N N N 22.676 129.760 33.188 -10.034 -0.802 4.463  C7   7PG 11 
7PG C8   C8   C 0 1 N N N 23.539 129.857 31.923 -8.531  -0.839 4.663  C8   7PG 12 
7PG O4   O4   O 0 1 N N N 24.912 129.556 32.226 -8.145  0.258  5.483  O4   7PG 13 
7PG C9   C9   C 0 1 N N N 25.805 130.120 31.259 -6.742  0.273  5.704  C9   7PG 14 
7PG C10  C10  C 0 1 N N N 27.243 129.911 31.711 -6.392  1.460  6.581  C10  7PG 15 
7PG O5   O5   O 0 1 N N N 27.467 130.515 32.989 -7.093  1.348  7.814  O5   7PG 16 
7PG C11  C11  C 0 1 N N N 28.864 130.732 33.220 -6.785  2.426  8.687  C11  7PG 17 
7PG C12  C12  C 0 1 N N N 29.148 131.352 34.590 -7.559  2.253  9.979  C12  7PG 18 
7PG O6   O6   O 0 1 N N N 28.425 132.586 34.727 -8.952  2.268  9.692  O6   7PG 19 
7PG C13  C13  C 0 1 N N N 29.235 133.714 35.079 -9.729  2.086  10.868 C13  7PG 20 
7PG C14  C14  C 0 1 N N N 29.052 134.817 34.038 -11.199 2.111  10.499 C14  7PG 21 
7PG O7   O7   O 0 1 N N N 29.349 134.279 32.738 -11.460 1.073  9.561  O7   7PG 22 
7PG C15  C15  C 0 1 N N N 28.270 134.386 31.799 -12.832 1.036  9.195  C15  7PG 23 
7PG C16  C16  C 0 1 N N N 28.599 135.471 30.768 -13.048 -0.087 8.198  C16  7PG 24 
7PG O8   O8   O 0 1 N N N 28.746 136.744 31.417 -12.654 -1.317 8.792  O8   7PG 25 
7PG C17  C17  C 0 1 N N N 30.061 137.293 31.261 -12.855 -2.411 7.907  C17  7PG 26 
7PG HOXT HOXT H 0 0 N N N 23.799 134.628 42.448 -14.422 6.843  7.842  HOXT 7PG 27 
7PG H11  1H1  H 0 1 N N N 24.170 132.964 40.749 -12.474 6.627  8.430  H11  7PG 28 
7PG H12  2H1  H 0 1 N N N 24.572 134.600 40.206 -12.610 4.882  8.058  H12  7PG 29 
7PG H21  1H2  H 0 1 N N N 21.995 134.784 39.548 -10.842 5.955  6.621  H21  7PG 30 
7PG H22  2H2  H 0 1 N N N 22.006 132.979 39.691 -12.081 7.077  5.983  H22  7PG 31 
7PG H31  1H3  H 0 1 N N N 22.007 135.257 37.206 -11.722 6.244  3.839  H31  7PG 32 
7PG H32  2H3  H 0 1 N N N 21.199 133.677 37.359 -10.480 5.133  4.492  H32  7PG 33 
7PG H41  1H4  H 0 1 N N N 23.019 132.715 35.846 -11.416 4.240  2.330  H41  7PG 34 
7PG H42  2H4  H 0 1 N N N 23.534 134.448 35.559 -13.047 4.246  3.067  H42  7PG 35 
7PG H51  1H5  H 0 1 N N N 21.655 132.714 33.058 -13.181 1.941  2.771  H51  7PG 36 
7PG H52  2H5  H 0 1 N N N 20.182 132.701 34.183 -11.552 1.953  2.030  H52  7PG 37 
7PG H61  1H6  H 0 1 N N N 20.938 130.615 34.613 -12.078 -0.324 2.971  H61  7PG 38 
7PG H62  2H6  H 0 1 N N N 21.963 131.523 35.782 -12.304 0.424  4.581  H62  7PG 39 
7PG H71  1H7  H 0 1 N N N 21.614 129.748 32.902 -10.562 -0.872 5.419  H71  7PG 40 
7PG H72  2H7  H 0 1 N N N 22.932 128.836 33.727 -10.353 -1.616 3.805  H72  7PG 41 
7PG H81  1H8  H 0 1 N N N 23.474 130.878 31.520 -8.004  -0.753 3.708  H81  7PG 42 
7PG H82  2H8  H 0 1 N N N 23.170 129.131 31.183 -8.235  -1.764 5.166  H82  7PG 43 
7PG H91  1H9  H 0 1 N N N 25.605 131.197 31.160 -6.463  -0.669 6.186  H91  7PG 44 
7PG H92  2H9  H 0 1 N N N 25.651 129.627 30.288 -6.243  0.353  4.734  H92  7PG 45 
7PG H101 1H10 H 0 0 N N N 27.443 128.832 31.784 -6.686  2.401  6.106  H101 7PG 46 
7PG H102 2H10 H 0 0 N N N 27.916 130.378 30.977 -5.320  1.474  6.797  H102 7PG 47 
7PG H111 1H11 H 0 0 N N N 29.380 129.762 33.164 -5.706  2.420  8.869  H111 7PG 48 
7PG H112 2H11 H 0 0 N N N 29.223 131.436 32.455 -7.070  3.360  8.192  H112 7PG 49 
7PG H121 1H12 H 0 0 N N N 28.830 130.654 35.379 -7.347  3.067  10.679 H121 7PG 50 
7PG H122 2H12 H 0 0 N N N 30.226 131.551 34.681 -7.316  1.294  10.446 H122 7PG 51 
7PG H131 1H13 H 0 0 N N N 30.292 133.411 35.110 -9.450  1.127  11.316 H131 7PG 52 
7PG H132 2H13 H 0 0 N N N 28.932 134.089 36.068 -9.494  2.899  11.562 H132 7PG 53 
7PG H141 1H14 H 0 0 N N N 29.733 135.652 34.258 -11.474 3.064  10.037 H141 7PG 54 
7PG H142 2H14 H 0 0 N N N 28.016 135.186 34.062 -11.819 1.938  11.383 H142 7PG 55 
7PG H151 1H15 H 0 0 N N N 27.345 134.653 32.331 -13.423 0.876  10.103 H151 7PG 56 
7PG H152 2H15 H 0 0 N N N 28.131 133.422 31.287 -13.095 1.999  8.750  H152 7PG 57 
7PG H161 1H16 H 0 0 N N N 27.783 135.531 30.033 -12.445 0.065  7.297  H161 7PG 58 
7PG H162 2H16 H 0 0 N N N 29.542 135.214 30.264 -14.105 -0.160 7.927  H162 7PG 59 
7PG H171 1H17 H 0 0 N N N 30.276 137.434 30.191 -12.763 -2.066 6.875  H171 7PG 60 
7PG H172 2H17 H 0 0 N N N 30.117 138.263 31.777 -13.847 -2.837 8.074  H172 7PG 61 
7PG H173 3H17 H 0 0 N N N 30.800 136.603 31.695 -12.095 -3.171 8.104  H173 7PG 62 
# 
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 
7PG OXT C1   SING N N 1  
7PG OXT HOXT SING N N 2  
7PG C1  C2   SING N N 3  
7PG C1  H11  SING N N 4  
7PG C1  H12  SING N N 5  
7PG C2  O1   SING N N 6  
7PG C2  H21  SING N N 7  
7PG C2  H22  SING N N 8  
7PG O1  C3   SING N N 9  
7PG C3  C4   SING N N 10 
7PG C3  H31  SING N N 11 
7PG C3  H32  SING N N 12 
7PG C4  O2   SING N N 13 
7PG C4  H41  SING N N 14 
7PG C4  H42  SING N N 15 
7PG O2  C5   SING N N 16 
7PG C5  C6   SING N N 17 
7PG C5  H51  SING N N 18 
7PG C5  H52  SING N N 19 
7PG C6  O3   SING N N 20 
7PG C6  H61  SING N N 21 
7PG C6  H62  SING N N 22 
7PG O3  C7   SING N N 23 
7PG C7  C8   SING N N 24 
7PG C7  H71  SING N N 25 
7PG C7  H72  SING N N 26 
7PG C8  O4   SING N N 27 
7PG C8  H81  SING N N 28 
7PG C8  H82  SING N N 29 
7PG O4  C9   SING N N 30 
7PG C9  C10  SING N N 31 
7PG C9  H91  SING N N 32 
7PG C9  H92  SING N N 33 
7PG C10 O5   SING N N 34 
7PG C10 H101 SING N N 35 
7PG C10 H102 SING N N 36 
7PG O5  C11  SING N N 37 
7PG C11 C12  SING N N 38 
7PG C11 H111 SING N N 39 
7PG C11 H112 SING N N 40 
7PG C12 O6   SING N N 41 
7PG C12 H121 SING N N 42 
7PG C12 H122 SING N N 43 
7PG O6  C13  SING N N 44 
7PG C13 C14  SING N N 45 
7PG C13 H131 SING N N 46 
7PG C13 H132 SING N N 47 
7PG C14 O7   SING N N 48 
7PG C14 H141 SING N N 49 
7PG C14 H142 SING N N 50 
7PG O7  C15  SING N N 51 
7PG C15 C16  SING N N 52 
7PG C15 H151 SING N N 53 
7PG C15 H152 SING N N 54 
7PG C16 O8   SING N N 55 
7PG C16 H161 SING N N 56 
7PG C16 H162 SING N N 57 
7PG O8  C17  SING N N 58 
7PG C17 H171 SING N N 59 
7PG C17 H172 SING N N 60 
7PG C17 H173 SING N N 61 
# 
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 
7PG SMILES           ACDLabs              10.04 O(CCOCCOC)CCOCCOCCOCCOCCOCCO                                                                           
7PG InChI            InChI                1.02b InChI=1/C17H36O9/c1-19-4-5-21-8-9-23-12-13-25-16-17-26-15-14-24-11-10-22-7-6-20-3-2-18/h18H,2-17H2,1H3 
7PG InChIKey         InChI                1.02b SZGNWRSFHADOMY-UHFFFAOYAT                                                                              
7PG SMILES_CANONICAL CACTVS               3.341 COCCOCCOCCOCCOCCOCCOCCOCCO                                                                             
7PG SMILES           CACTVS               3.341 COCCOCCOCCOCCOCCOCCOCCOCCO                                                                             
7PG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COCCOCCOCCOCCOCCOCCOCCOCCO                                                                             
7PG SMILES           "OpenEye OEToolkits" 1.5.0 COCCOCCOCCOCCOCCOCCOCCOCCO                                                                             
# 
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 
7PG "SYSTEMATIC NAME" ACDLabs              10.04 2,5,8,11,14,17,20,23-octaoxapentacosan-25-ol                                           
7PG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 
# 
