data_XPE
# 
_chem_comp.id                                    XPE 
_chem_comp.name                                  3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H42 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "DECAETHYLENE GLYCOL" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-23 
_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                        458.541 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XPE 
_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 
XPE O1   O1   O 0 1 N N N 62.722 53.197 57.175 0.653  -0.392 12.816  O1   XPE 1  
XPE C2   C2   C 0 1 N N N 61.982 54.435 57.207 0.707  -1.561 11.996  C2   XPE 2  
XPE C3   C3   C 0 1 N N N 61.550 54.822 55.791 -0.515 -1.596 11.077  C3   XPE 3  
XPE O4   O4   O 0 1 N N N 60.220 55.437 55.828 -0.521 -0.432 10.248  O4   XPE 4  
XPE C5   C5   C 0 1 N N N 59.068 54.735 56.383 -1.680 -0.522 9.417   C5   XPE 5  
XPE C6   C6   C 0 1 N N N 57.669 54.791 55.635 -1.747 0.699  8.500   C6   XPE 6  
XPE O7   O7   O 0 1 N N N 57.467 53.436 55.059 -0.577 0.745  7.681   O7   XPE 7  
XPE C8   C8   C 0 1 N N N 56.226 52.943 54.485 -0.698 1.902  6.851   C8   XPE 8  
XPE C9   C9   C 0 1 N N N 56.633 51.946 53.385 0.529  2.010  5.944   C9   XPE 9  
XPE O10  O10  O 0 1 N N N 56.883 52.718 52.175 0.620  0.843  5.124   O10  XPE 10 
XPE C11  C11  C 0 1 N N N 57.334 51.928 51.091 1.780  1.003  4.305   C11  XPE 11 
XPE C12  C12  C 0 1 N N N 57.612 52.824 49.899 1.936  -0.218 3.398   C12  XPE 12 
XPE O13  O13  O 0 1 N N N 56.387 53.068 49.237 0.780  -0.345 2.567   O13  XPE 13 
XPE C14  C14  C 0 1 N N N 56.542 53.255 47.857 0.986  -1.498 1.748   C14  XPE 14 
XPE C15  C15  C 0 1 N N N 55.227 53.064 47.190 -0.221 -1.693 0.830   C15  XPE 15 
XPE O16  O16  O 0 1 N N N 54.547 54.213 47.645 -0.379 -0.540 0.000   O16  XPE 16 
XPE C17  C17  C 0 1 N N N 53.225 54.328 47.119 -1.517 -0.782 -0.830  C17  XPE 17 
XPE C18  C18  C 0 1 N N N 52.770 55.638 47.714 -1.743 0.420  -1.748  C18  XPE 18 
XPE O19  O19  O 0 1 N N N 52.370 55.348 49.058 -0.589 0.617  -2.567  O19  XPE 19 
XPE C20  C20  C 0 1 N N N 51.906 56.507 49.703 -0.861 1.748  -3.398  C20  XPE 20 
XPE C21  C21  C 0 1 N N N 51.840 56.177 51.158 0.341  2.015  -4.305  C21  XPE 21 
XPE O22  O22  O 0 1 N N N 50.781 55.225 51.339 0.583  0.869  -5.124  O22  XPE 22 
XPE C23  C23  C 0 1 N N N 50.490 55.129 52.752 1.712  1.179  -5.944  C23  XPE 23 
XPE C24  C24  C 0 1 N N N 51.050 53.840 53.291 2.026  -0.012 -6.851  C24  XPE 24 
XPE O25  O25  O 0 1 N N N 52.372 54.062 53.847 0.896  -0.290 -7.681  O25  XPE 25 
XPE C26  C26  C 0 1 N N N 53.034 52.777 54.091 1.250  -1.407 -8.500  C26  XPE 26 
XPE C27  C27  C 0 1 N N N 52.039 51.633 54.321 0.077  -1.758 -9.417  C27  XPE 27 
XPE O28  O28  O 0 1 N N N 52.733 50.522 54.872 -0.230 -0.636 -10.248 O28  XPE 28 
XPE C29  C29  C 0 1 N N N 52.455 50.355 56.279 -1.327 -1.025 -11.077 C29  XPE 29 
XPE C30  C30  C 0 1 N N N 51.112 49.648 56.510 -1.708 0.136  -11.996 C30  XPE 30 
XPE O31  O31  O 0 1 N N N 50.710 49.800 57.885 -0.590 0.482  -12.816 O31  XPE 31 
XPE HO1  HO1  H 0 1 N N N 62.990 52.957 58.054 1.440  -0.408 13.379  HO1  XPE 32 
XPE H21  1H2  H 0 1 N N N 62.554 55.251 57.708 0.712  -2.448 12.629  H21  XPE 33 
XPE H22  2H2  H 0 1 N N N 61.118 54.387 57.910 1.615  -1.540 11.393  H22  XPE 34 
XPE H31A 1H3  H 0 0 N N N 61.592 53.957 55.089 -1.422 -1.617 11.680  H31A XPE 35 
XPE H32  2H3  H 0 1 N N N 62.300 55.476 55.288 -0.474 -2.487 10.451  H32  XPE 36 
XPE H51  1H5  H 0 1 N N N 58.920 55.076 57.434 -2.573 -0.557 10.042  H51  XPE 37 
XPE H52  2H5  H 0 1 N N N 59.345 53.666 56.533 -1.624 -1.428 8.813   H52  XPE 38 
XPE H61  1H6  H 0 1 N N N 57.596 55.612 54.884 -1.803 1.604  9.104   H61  XPE 39 
XPE H62  2H6  H 0 1 N N N 56.828 55.131 56.284 -2.631 0.630  7.866   H62  XPE 40 
XPE H81  1H8  H 0 1 N N N 55.551 53.753 54.123 -0.767 2.792  7.476   H81  XPE 41 
XPE H82  2H8  H 0 1 N N N 55.528 52.512 55.240 -1.595 1.817  6.239   H82  XPE 42 
XPE H91  1H9  H 0 1 N N N 55.887 51.131 53.237 1.427  2.094  6.557   H91  XPE 43 
XPE H92  2H9  H 0 1 N N N 57.494 51.301 53.677 0.437  2.893  5.311   H92  XPE 44 
XPE H111 1H11 H 0 0 N N N 56.624 51.105 50.844 2.662  1.101  4.939   H111 XPE 45 
XPE H112 2H11 H 0 0 N N N 58.215 51.301 51.363 1.671  1.899  3.693   H112 XPE 46 
XPE H121 1H12 H 0 0 N N N 58.393 52.408 49.220 2.045  -1.113 4.010   H121 XPE 47 
XPE H122 2H12 H 0 0 N N N 58.143 53.763 50.181 2.821  -0.095 2.773   H122 XPE 48 
XPE H141 1H14 H 0 0 N N N 57.335 52.600 47.427 1.106  -2.377 2.381   H141 XPE 49 
XPE H142 2H14 H 0 0 N N N 57.003 54.240 47.612 1.883  -1.359 1.144   H142 XPE 50 
XPE H151 1H15 H 0 0 N N N 54.720 52.091 47.388 -1.118 -1.831 1.433   H151 XPE 51 
XPE H152 2H15 H 0 0 N N N 55.260 52.926 46.084 -0.065 -2.572 0.204   H152 XPE 52 
XPE H171 1H17 H 0 0 N N N 52.557 53.458 47.321 -2.398 -0.932 -0.204  H171 XPE 53 
XPE H172 2H17 H 0 0 N N N 53.149 54.260 46.009 -1.344 -1.672 -1.433  H172 XPE 54 
XPE H181 1H18 H 0 0 N N N 51.978 56.146 47.115 -1.917 1.311  -1.144  H181 XPE 55 
XPE H182 2H18 H 0 0 N N N 53.534 56.447 47.643 -2.611 0.236  -2.381  H182 XPE 56 
XPE H201 1H20 H 0 0 N N N 50.943 56.888 49.291 -1.045 2.622  -2.773  H201 XPE 57 
XPE H202 2H20 H 0 0 N N N 52.517 57.413 49.481 -1.740 1.547  -4.010  H202 XPE 58 
XPE H211 1H21 H 0 0 N N N 51.728 57.079 51.803 1.220  2.216  -3.693  H211 XPE 59 
XPE H212 2H21 H 0 0 N N N 52.815 55.825 51.568 0.134  2.877  -4.939  H212 XPE 60 
XPE H231 1H23 H 0 0 N N N 49.402 55.239 52.967 2.573  1.391  -5.311  H231 XPE 61 
XPE H232 2H23 H 0 0 N N N 50.854 56.017 53.319 1.487  2.052  -6.557  H232 XPE 62 
XPE H241 1H24 H 0 0 N N N 51.052 53.033 52.522 2.250  -0.885 -6.239  H241 XPE 63 
XPE H242 2H24 H 0 0 N N N 50.363 53.363 54.028 2.887  0.223  -7.476  H242 XPE 64 
XPE H261 1H26 H 0 0 N N N 53.758 52.854 54.936 1.484  -2.262 -7.866  H261 XPE 65 
XPE H262 2H26 H 0 0 N N N 53.744 52.530 53.268 2.120  -1.153 -9.104  H262 XPE 66 
XPE H271 1H27 H 0 0 N N N 51.477 51.367 53.396 -0.793 -2.012 -8.813  H271 XPE 67 
XPE H272 2H27 H 0 0 N N N 51.171 51.945 54.947 0.347  -2.609 -10.042 H272 XPE 68 
XPE H291 1H29 H 0 0 N N N 52.502 51.328 56.822 -2.180 -1.288 -10.451 H291 XPE 69 
XPE H292 2H29 H 0 0 N N N 53.288 49.827 56.799 -1.039 -1.886 -11.680 H292 XPE 70 
XPE H301 1H30 H 0 0 N N N 51.143 48.578 56.198 -1.996 0.997  -11.393 H301 XPE 71 
XPE H302 2H30 H 0 0 N N N 50.326 50.000 55.802 -2.545 -0.159 -12.629 H302 XPE 72 
XPE H31  H31  H 0 1 N N N 49.879 49.363 58.028 -0.872 1.216  -13.379 H31  XPE 73 
# 
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 
XPE O1  C2   SING N N 1  
XPE O1  HO1  SING N N 2  
XPE C2  C3   SING N N 3  
XPE C2  H21  SING N N 4  
XPE C2  H22  SING N N 5  
XPE C3  O4   SING N N 6  
XPE C3  H31A SING N N 7  
XPE C3  H32  SING N N 8  
XPE O4  C5   SING N N 9  
XPE C5  C6   SING N N 10 
XPE C5  H51  SING N N 11 
XPE C5  H52  SING N N 12 
XPE C6  O7   SING N N 13 
XPE C6  H61  SING N N 14 
XPE C6  H62  SING N N 15 
XPE O7  C8   SING N N 16 
XPE C8  C9   SING N N 17 
XPE C8  H81  SING N N 18 
XPE C8  H82  SING N N 19 
XPE C9  O10  SING N N 20 
XPE C9  H91  SING N N 21 
XPE C9  H92  SING N N 22 
XPE O10 C11  SING N N 23 
XPE C11 C12  SING N N 24 
XPE C11 H111 SING N N 25 
XPE C11 H112 SING N N 26 
XPE C12 O13  SING N N 27 
XPE C12 H121 SING N N 28 
XPE C12 H122 SING N N 29 
XPE O13 C14  SING N N 30 
XPE C14 C15  SING N N 31 
XPE C14 H141 SING N N 32 
XPE C14 H142 SING N N 33 
XPE C15 O16  SING N N 34 
XPE C15 H151 SING N N 35 
XPE C15 H152 SING N N 36 
XPE O16 C17  SING N N 37 
XPE C17 C18  SING N N 38 
XPE C17 H171 SING N N 39 
XPE C17 H172 SING N N 40 
XPE C18 O19  SING N N 41 
XPE C18 H181 SING N N 42 
XPE C18 H182 SING N N 43 
XPE O19 C20  SING N N 44 
XPE C20 C21  SING N N 45 
XPE C20 H201 SING N N 46 
XPE C20 H202 SING N N 47 
XPE C21 O22  SING N N 48 
XPE C21 H211 SING N N 49 
XPE C21 H212 SING N N 50 
XPE O22 C23  SING N N 51 
XPE C23 C24  SING N N 52 
XPE C23 H231 SING N N 53 
XPE C23 H232 SING N N 54 
XPE C24 O25  SING N N 55 
XPE C24 H241 SING N N 56 
XPE C24 H242 SING N N 57 
XPE O25 C26  SING N N 58 
XPE C26 C27  SING N N 59 
XPE C26 H261 SING N N 60 
XPE C26 H262 SING N N 61 
XPE C27 O28  SING N N 62 
XPE C27 H271 SING N N 63 
XPE C27 H272 SING N N 64 
XPE O28 C29  SING N N 65 
XPE C29 C30  SING N N 66 
XPE C29 H291 SING N N 67 
XPE C29 H292 SING N N 68 
XPE C30 O31  SING N N 69 
XPE C30 H301 SING N N 70 
XPE C30 H302 SING N N 71 
XPE O31 H31  SING N N 72 
# 
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 
XPE SMILES           ACDLabs              10.04 O(CCOCCOCCO)CCOCCOCCOCCOCCOCCOCCO                                                                                     
XPE InChI            InChI                1.02b InChI=1/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2 
XPE InChIKey         InChI                1.02b DTPCFIHYWYONMD-UHFFFAOYAI                                                                                             
XPE SMILES_CANONICAL CACTVS               3.341 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                       
XPE SMILES           CACTVS               3.341 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO                                                                                       
XPE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O                                                                                     
XPE SMILES           "OpenEye OEToolkits" 1.5.0 C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)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 
XPE "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol                                                        
XPE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol 
# 
