data_PQE
# 
_chem_comp.id                                    PQE 
_chem_comp.name                                  3,6,12,15,18,21,24-HEPTAOXAHEXATRIACONTAN-1-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H60 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ANAPOE-C12E8 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-07 
_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                        536.782 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PQE 
_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        2NR9 
_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 
PQE O47  O47  O 0 1 N N N -14.866 2.969   35.783 18.421 8.696  11.391 O47  PQE 1  
PQE C68  C68  C 0 1 N N N -14.408 3.631   34.594 18.612 8.942  10.003 C68  PQE 2  
PQE C52  C52  C 0 1 N N N -12.885 3.560   34.516 17.862 10.202 9.616  C52  PQE 3  
PQE O70  O70  O 0 1 N N N -12.458 3.675   33.156 16.477 10.015 9.871  O70  PQE 4  
PQE C55  C55  C 0 1 N N N -12.314 2.398   32.536 15.722 11.170 9.526  C55  PQE 5  
PQE C58  C58  C 0 1 N N N -11.761 2.569   31.126 14.255 10.901 9.796  C58  PQE 6  
PQE O71  O71  O 0 1 N N N -12.604 1.888   30.197 13.828 9.808  8.995  O71  PQE 7  
PQE C61  C61  C 0 1 N N N -12.014 0.676   29.720 12.461 9.496  9.223  C61  PQE 8  
PQE C62  C62  C 0 1 N N N -11.797 0.785   28.216 12.069 8.321  8.337  C62  PQE 9  
PQE C63  C63  C 0 1 N N N -11.250 -0.510  27.633 10.610 7.921  8.544  C63  PQE 10 
PQE C66  C66  C 0 1 N N N -11.294 -0.473  26.109 10.238 6.712  7.681  C66  PQE 11 
PQE C67  C67  C 0 1 N N N -10.053 -1.115  25.508 8.776  6.314  7.846  C67  PQE 12 
PQE O72  O72  O 0 1 N N N -9.557  -0.299  24.448 8.488  5.180  7.040  O72  PQE 13 
PQE C65  C65  C 0 1 N N N -9.889  -0.828  23.165 7.129  4.780  7.170  C65  PQE 14 
PQE C64  C64  C 0 1 N N N -9.617  -2.329  23.140 6.878  3.584  6.272  C64  PQE 15 
PQE O73  O73  O 0 1 N N N -9.914  -2.836  21.839 7.748  2.528  6.652  O73  PQE 16 
PQE C60  C60  C 0 1 N N N -9.496  -4.193  21.679 7.556  1.375  5.840  C60  PQE 17 
PQE C59  C59  C 0 1 N N N -9.534  -4.558  20.198 8.526  0.295  6.277  C59  PQE 18 
PQE O74  O74  O 0 1 N N N -8.206  -4.642  19.685 8.293  -0.012 7.644  O74  PQE 19 
PQE C57  C57  C 0 1 N N N -7.592  -5.884  20.023 9.178  -1.024 8.109  C57  PQE 20 
PQE C56  C56  C 0 1 N N N -7.518  -6.765  18.783 8.883  -1.308 9.569  C56  PQE 21 
PQE O75  O75  O 0 1 N N N -8.293  -7.946  18.977 9.092  -0.122 10.323 O75  PQE 22 
PQE C54  C54  C 0 1 N N N -8.680  -8.525  17.733 8.808  -0.324 11.702 C54  PQE 23 
PQE C53  C53  C 0 1 N N N -8.253  -9.988  17.691 9.049  0.972  12.452 C53  PQE 24 
PQE O76  O76  O 0 1 N N N -8.717  -10.573 16.475 8.211  1.984  11.911 O76  PQE 25 
PQE C51  C51  C 0 1 N N N -8.157  -11.865 16.256 8.378  3.220  12.592 C51  PQE 26 
PQE C50  C50  C 0 1 N N N -9.163  -12.732 15.508 7.464  4.276  11.983 C50  PQE 27 
PQE C49  C49  C 0 1 N N N -8.997  -14.199 15.886 7.588  5.628  12.693 C49  PQE 28 
PQE C48  C48  C 0 1 N N N -8.906  -15.077 14.642 6.641  6.664  12.081 C48  PQE 29 
PQE C47  C47  C 0 1 N N N -7.697  -16.005 14.709 6.745  8.044  12.737 C47  PQE 30 
PQE C46  C46  C 0 1 N N N -7.885  -17.222 13.808 5.815  9.085  12.107 C46  PQE 31 
PQE C45  C45  C 0 1 N N N -7.135  -17.054 12.490 5.928  10.469 12.755 C45  PQE 32 
PQE C44  C44  C 0 1 N N N -7.843  -17.792 11.357 7.286  11.166 12.617 C44  PQE 33 
PQE C43  C43  C 0 1 N N N -6.918  -17.975 10.158 7.674  11.461 11.166 C43  PQE 34 
PQE C42  C42  C 0 1 N N N -7.418  -19.090 9.244  8.990  12.235 11.035 C42  PQE 35 
PQE C41  C41  C 0 1 N N N -6.659  -20.390 9.492  9.368  12.555 9.588  C41  PQE 36 
PQE C40  C40  C 0 1 N N N -6.139  -20.977 8.197  10.716 13.256 9.510  C40  PQE 37 
PQE HO47 HO47 H 0 0 N N N -14.967 2.040   35.610 19.305 8.642  11.789 HO47 PQE 38 
PQE H681 1H68 H 0 0 N N N -14.723 4.685   34.619 19.685 9.049  9.820  H681 PQE 39 
PQE H682 2H68 H 0 0 N N N -14.840 3.135   33.713 18.227 8.082  9.447  H682 PQE 40 
PQE H521 1H52 H 0 0 N N N -12.545 2.596   34.923 17.986 10.424 8.552  H521 PQE 41 
PQE H522 2H52 H 0 0 N N N -12.455 4.387   35.100 18.208 11.052 10.213 H522 PQE 42 
PQE H551 1H55 H 0 0 N N N -13.296 1.904   32.486 16.088 12.008 10.127 H551 PQE 43 
PQE H552 2H55 H 0 0 N N N -11.619 1.783   33.127 15.884 11.380 8.464  H552 PQE 44 
PQE H581 1H58 H 0 0 N N N -10.746 2.147   31.077 13.641 11.771 9.542  H581 PQE 45 
PQE H582 2H58 H 0 0 N N N -11.727 3.639   30.873 14.101 10.636 10.847 H582 PQE 46 
PQE H611 1H61 H 0 0 N N N -12.683 -0.170  29.936 12.333 9.246  10.281 H611 PQE 47 
PQE H612 2H61 H 0 0 N N N -11.049 0.511   30.222 11.858 10.379 8.989  H612 PQE 48 
PQE H621 1H62 H 0 0 N N N -11.077 1.593   28.020 12.246 8.584  7.287  H621 PQE 49 
PQE H622 2H62 H 0 0 N N N -12.767 0.994   27.742 12.730 7.471  8.548  H622 PQE 50 
PQE H631 1H63 H 0 0 N N N -11.861 -1.352  27.990 9.961  8.770  8.298  H631 PQE 51 
PQE H632 2H63 H 0 0 N N N -10.205 -0.632  27.955 10.442 7.681  9.601  H632 PQE 52 
PQE H661 1H66 H 0 0 N N N -11.348 0.575   25.779 10.873 5.859  7.947  H661 PQE 53 
PQE H662 2H66 H 0 0 N N N -12.177 -1.035  25.771 10.430 6.955  6.628  H662 PQE 54 
PQE H671 1H67 H 0 0 N N N -10.310 -2.110  25.114 8.574  6.055  8.890  H671 PQE 55 
PQE H672 2H67 H 0 0 N N N -9.280  -1.214  26.285 8.111  7.133  7.553  H672 PQE 56 
PQE H651 1H65 H 0 0 N N N -9.277  -0.333  22.397 6.946  4.531  8.219  H651 PQE 57 
PQE H652 2H65 H 0 0 N N N -10.955 -0.648  22.962 6.495  5.621  6.874  H652 PQE 58 
PQE H641 1H64 H 0 0 N N N -10.251 -2.831  23.885 7.076  3.829  5.224  H641 PQE 59 
PQE H642 2H64 H 0 0 N N N -8.560  -2.518  23.379 5.847  3.234  6.380  H642 PQE 60 
PQE H601 1H60 H 0 0 N N N -10.172 -4.855  22.239 6.519  1.046  5.957  H601 PQE 61 
PQE H602 2H60 H 0 0 N N N -8.472  -4.312  22.063 7.738  1.656  4.799  H602 PQE 62 
PQE H591 1H59 H 0 0 N N N -10.089 -3.785  19.647 9.563  0.630  6.174  H591 PQE 63 
PQE H592 2H59 H 0 0 N N N -10.032 -5.532  20.077 8.373  -0.616 5.690  H592 PQE 64 
PQE H571 1H57 H 0 0 N N N -8.188  -6.389  20.798 9.027  -1.918 7.495  H571 PQE 65 
PQE H572 2H57 H 0 0 N N N -6.577  -5.700  20.405 10.204 -0.664 7.989  H572 PQE 66 
PQE H561 1H56 H 0 0 N N N -6.470  -7.044  18.597 9.547  -2.084 9.963  H561 PQE 67 
PQE H562 2H56 H 0 0 N N N -7.915  -6.209  17.921 7.841  -1.615 9.696  H562 PQE 68 
PQE H541 1H54 H 0 0 N N N -8.195  -7.979  16.910 7.765  -0.643 11.792 H541 PQE 69 
PQE H542 2H54 H 0 0 N N N -9.773  -8.462  17.626 9.468  -1.112 12.077 H542 PQE 70 
PQE H531 1H53 H 0 0 N N N -8.687  -10.524 18.548 10.088 1.299  12.350 H531 PQE 71 
PQE H532 2H53 H 0 0 N N N -7.156  -10.056 17.741 8.803  0.853  13.511 H532 PQE 72 
PQE H511 1H51 H 0 0 N N N -7.919  -12.331 17.224 8.125  3.068  13.646 H511 PQE 73 
PQE H512 2H51 H 0 0 N N N -7.238  -11.771 15.659 9.428  3.522  12.522 H512 PQE 74 
PQE H501 1H50 H 0 0 N N N -9.000  -12.619 14.426 7.717  4.408  10.924 H501 PQE 75 
PQE H502 2H50 H 0 0 N N N -10.179 -12.409 15.779 6.427  3.925  12.037 H502 PQE 76 
PQE H491 1H49 H 0 0 N N N -9.865  -14.515 16.484 7.357  5.505  13.758 H491 PQE 77 
PQE H492 2H49 H 0 0 N N N -8.067  -14.310 16.463 8.622  5.982  12.624 H492 PQE 78 
PQE H481 1H48 H 0 0 N N N -8.811  -14.431 13.756 5.608  6.312  12.188 H481 PQE 79 
PQE H482 2H48 H 0 0 N N N -9.816  -15.692 14.582 6.834  6.751  11.005 H482 PQE 80 
PQE H471 1H47 H 0 0 N N N -7.567  -16.346 15.747 6.495  7.937  13.800 H471 PQE 81 
PQE H472 2H47 H 0 0 N N N -6.811  -15.450 14.366 7.785  8.386  12.687 H472 PQE 82 
PQE H461 1H46 H 0 0 N N N -8.957  -17.345 13.595 6.007  9.166  11.032 H461 PQE 83 
PQE H462 2H46 H 0 0 N N N -7.485  -18.106 14.327 4.777  8.746  12.210 H462 PQE 84 
PQE H451 1H45 H 0 0 N N N -6.120  -17.462 12.602 5.152  11.116 12.325 H451 PQE 85 
PQE H452 2H45 H 0 0 N N N -7.099  -15.983 12.242 5.694  10.379 13.823 H452 PQE 86 
PQE H441 1H44 H 0 0 N N N -8.721  -17.208 11.044 8.067  10.564 13.096 H441 PQE 87 
PQE H442 2H44 H 0 0 N N N -8.145  -18.785 11.721 7.231  12.104 13.180 H442 PQE 88 
PQE H431 1H43 H 0 0 N N N -5.912  -18.234 10.520 7.792  10.518 10.620 H431 PQE 89 
PQE H432 2H43 H 0 0 N N N -6.896  -17.036 9.586  6.869  12.016 10.671 H432 PQE 90 
PQE H421 1H42 H 0 0 N N N -7.270  -18.786 8.197  8.931  13.162 11.618 H421 PQE 91 
PQE H422 2H42 H 0 0 N N N -8.484  -19.263 9.455  9.787  11.630 11.485 H422 PQE 92 
PQE H411 1H41 H 0 0 N N N -7.339  -21.115 9.964  8.612  13.201 9.129  H411 PQE 93 
PQE H412 2H41 H 0 0 N N N -5.802  -20.174 10.146 9.409  11.631 9.000  H412 PQE 94 
PQE H401 1H40 H 0 0 N N N -6.013  -20.175 7.455  11.511 12.626 9.923  H401 PQE 95 
PQE H402 2H40 H 0 0 N N N -5.170  -21.464 8.379  10.967 13.479 8.468  H402 PQE 96 
PQE H403 3H40 H 0 0 N N N -6.857  -21.719 7.817  10.701 14.199 10.065 H403 PQE 97 
# 
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 
PQE O47 C68  SING N N 1  
PQE O47 HO47 SING N N 2  
PQE C68 C52  SING N N 3  
PQE C68 H681 SING N N 4  
PQE C68 H682 SING N N 5  
PQE C52 O70  SING N N 6  
PQE C52 H521 SING N N 7  
PQE C52 H522 SING N N 8  
PQE O70 C55  SING N N 9  
PQE C55 C58  SING N N 10 
PQE C55 H551 SING N N 11 
PQE C55 H552 SING N N 12 
PQE C58 O71  SING N N 13 
PQE C58 H581 SING N N 14 
PQE C58 H582 SING N N 15 
PQE O71 C61  SING N N 16 
PQE C61 C62  SING N N 17 
PQE C61 H611 SING N N 18 
PQE C61 H612 SING N N 19 
PQE C62 C63  SING N N 20 
PQE C62 H621 SING N N 21 
PQE C62 H622 SING N N 22 
PQE C63 C66  SING N N 23 
PQE C63 H631 SING N N 24 
PQE C63 H632 SING N N 25 
PQE C66 C67  SING N N 26 
PQE C66 H661 SING N N 27 
PQE C66 H662 SING N N 28 
PQE C67 O72  SING N N 29 
PQE C67 H671 SING N N 30 
PQE C67 H672 SING N N 31 
PQE O72 C65  SING N N 32 
PQE C65 C64  SING N N 33 
PQE C65 H651 SING N N 34 
PQE C65 H652 SING N N 35 
PQE C64 O73  SING N N 36 
PQE C64 H641 SING N N 37 
PQE C64 H642 SING N N 38 
PQE O73 C60  SING N N 39 
PQE C60 C59  SING N N 40 
PQE C60 H601 SING N N 41 
PQE C60 H602 SING N N 42 
PQE C59 O74  SING N N 43 
PQE C59 H591 SING N N 44 
PQE C59 H592 SING N N 45 
PQE O74 C57  SING N N 46 
PQE C57 C56  SING N N 47 
PQE C57 H571 SING N N 48 
PQE C57 H572 SING N N 49 
PQE C56 O75  SING N N 50 
PQE C56 H561 SING N N 51 
PQE C56 H562 SING N N 52 
PQE O75 C54  SING N N 53 
PQE C54 C53  SING N N 54 
PQE C54 H541 SING N N 55 
PQE C54 H542 SING N N 56 
PQE C53 O76  SING N N 57 
PQE C53 H531 SING N N 58 
PQE C53 H532 SING N N 59 
PQE O76 C51  SING N N 60 
PQE C51 C50  SING N N 61 
PQE C51 H511 SING N N 62 
PQE C51 H512 SING N N 63 
PQE C50 C49  SING N N 64 
PQE C50 H501 SING N N 65 
PQE C50 H502 SING N N 66 
PQE C49 C48  SING N N 67 
PQE C49 H491 SING N N 68 
PQE C49 H492 SING N N 69 
PQE C48 C47  SING N N 70 
PQE C48 H481 SING N N 71 
PQE C48 H482 SING N N 72 
PQE C47 C46  SING N N 73 
PQE C47 H471 SING N N 74 
PQE C47 H472 SING N N 75 
PQE C46 C45  SING N N 76 
PQE C46 H461 SING N N 77 
PQE C46 H462 SING N N 78 
PQE C45 C44  SING N N 79 
PQE C45 H451 SING N N 80 
PQE C45 H452 SING N N 81 
PQE C44 C43  SING N N 82 
PQE C44 H441 SING N N 83 
PQE C44 H442 SING N N 84 
PQE C43 C42  SING N N 85 
PQE C43 H431 SING N N 86 
PQE C43 H432 SING N N 87 
PQE C42 C41  SING N N 88 
PQE C42 H421 SING N N 89 
PQE C42 H422 SING N N 90 
PQE C41 C40  SING N N 91 
PQE C41 H411 SING N N 92 
PQE C41 H412 SING N N 93 
PQE C40 H401 SING N N 94 
PQE C40 H402 SING N N 95 
PQE C40 H403 SING N N 96 
# 
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 
PQE SMILES           ACDLabs              10.04 O(CCCCCOCCOCCO)CCOCCOCCOCCOCCCCCCCCCCCC                                                                                                 
PQE InChI            InChI                1.02b InChI=1/C29H60O8/c1-2-3-4-5-6-7-8-9-10-12-16-31-21-24-35-26-28-37-29-27-36-25-22-33-18-14-11-13-17-32-20-23-34-19-15-30/h30H,2-29H2,1H3 
PQE InChIKey         InChI                1.02b GEEFJAPPTAALTR-UHFFFAOYAD                                                                                                               
PQE SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCOCCOCCOCCOCCOCCCCCOCCOCCO                                                                                                   
PQE SMILES           CACTVS               3.341 CCCCCCCCCCCCOCCOCCOCCOCCOCCCCCOCCOCCO                                                                                                   
PQE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCOCCOCCOCCOCCOCCCCCOCCOCCO                                                                                                   
PQE SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCOCCOCCOCCOCCOCCCCCOCCOCCO                                                                                                   
# 
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 
PQE "SYSTEMATIC NAME" ACDLabs              10.04 3,6,12,15,18,21,24-heptaoxahexatriacontan-1-ol                                 
PQE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[5-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethanol 
# 
