data_POG
# 
_chem_comp.id                                    POG 
_chem_comp.name                                  (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H44 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "POLYPROPYLENE GLYCOL, HEPTAPROPYLENE GLYCOL" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-09-01 
_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                        424.569 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     POG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1WOZ 
_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 
POG OH   OH   O 0 1 N N N -12.962 2.685 33.272 -1.097 13.257 10.156 OH   POG 1  
POG C2   C2   C 0 1 N N N -12.000 3.415 32.505 -2.057 12.591 9.337  C2   POG 2  
POG C1   C1   C 0 1 N N N -12.002 4.868 32.812 -2.661 11.438 10.125 C1   POG 3  
POG C3   C3   C 0 1 N N N -12.307 3.207 31.104 -1.353 12.098 8.079  C3   POG 4  
POG O2   O2   O 0 1 N N N -12.782 1.877 30.878 -0.786 13.209 7.402  O2   POG 5  
POG C5   C5   C 0 1 N N N -13.639 1.867 29.720 -0.112 12.803 6.212  C5   POG 6  
POG O1   O1   O 0 1 N N N ?       ?     ?      1.037  6.483  8.260  O1   POG 7  
POG C4   C4   C 0 1 N N N ?       ?     ?      -0.010 7.425  8.052  C4   POG 8  
POG C6   C6   C 0 1 N N N ?       ?     ?      -1.178 6.724  7.370  C6   POG 9  
POG O3   O3   O 0 1 N N N ?       ?     ?      -0.717 6.187  6.131  O3   POG 10 
POG C7   C7   C 0 1 N N N ?       ?     ?      -1.751 5.490  5.454  C7   POG 11 
POG C8   C8   C 0 1 N N N ?       ?     ?      -1.195 4.923  4.153  C8   POG 12 
POG O4   O4   O 0 1 N N N ?       ?     ?      -0.705 6.007  3.366  O4   POG 13 
POG C9   C9   C 0 1 N N N ?       ?     ?      -0.142 5.546  2.147  C9   POG 14 
POG C10  C10  C 0 1 N N N ?       ?     ?      0.381  6.741  1.361  C10  POG 15 
POG O5   O5   O 0 1 N N N ?       ?     ?      1.391  7.382  2.139  O5   POG 16 
POG C11  C11  C 0 1 N N N ?       ?     ?      1.947  8.491  1.450  C11  POG 17 
POG C12  C12  C 0 1 N N N ?       ?     ?      3.030  9.120  2.318  C12  POG 18 
POG O6   O6   O 0 1 N N N ?       ?     ?      2.437  9.525  3.551  O6   POG 19 
POG C13  C13  C 0 1 N N N ?       ?     ?      3.400  10.094 4.424  C13  POG 20 
POG C14  C14  C 0 1 N N N ?       ?     ?      2.715  10.487 5.727  C14  POG 21 
POG O7   O7   O 0 1 N N N ?       ?     ?      1.680  11.422 5.425  O7   POG 22 
POG C15  C15  C 0 1 N N N ?       ?     ?      0.977  11.809 6.596  C15  POG 23 
POG C16  C16  C 0 1 N N N ?       ?     ?      0.472  14.033 5.534  C16  POG 24 
POG C17  C17  C 0 1 N N N ?       ?     ?      3.693  11.133 6.697  C17  POG 25 
POG C18  C18  C 0 1 N N N ?       ?     ?      3.646  10.337 1.645  C18  POG 26 
POG C19  C19  C 0 1 N N N ?       ?     ?      -0.725 7.744  1.069  C19  POG 27 
POG C20  C20  C 0 1 N N N ?       ?     ?      -2.268 4.187  3.364  C20  POG 28 
POG C21  C21  C 0 1 N N N ?       ?     ?      -2.321 7.688  7.093  C21  POG 29 
POG HOH  HOH  H 0 1 N N N -12.617 2.523 34.142 -1.395 13.148 11.072 HOH  POG 30 
POG H2   H2   H 0 1 N N N -10.995 3.047 32.759 -2.829 13.323 9.075  H2   POG 31 
POG H11  1H1  H 0 1 N N N -12.002 5.013 33.902 -3.142 11.808 11.037 H11  POG 32 
POG H12A 2H1  H 0 0 N N N -11.104 5.335 32.381 -3.407 10.900 9.533  H12A POG 33 
POG H13  3H1  H 0 1 N N N -12.901 5.332 32.380 -1.886 10.732 10.442 H13  POG 34 
POG H31  1H3  H 0 1 N N N -13.085 3.922 30.798 -0.541 11.405 8.325  H31  POG 35 
POG H32  2H3  H 0 1 N N N -11.390 3.358 30.516 -2.057 11.609 7.399  H32  POG 36 
POG H5   H5   H 0 1 N N N -14.535 1.934 30.355 -0.852 12.322 5.564  H5   POG 37 
POG HO1  HO1  H 0 1 N N N ?       ?     ?      0.847  5.726  7.685  HO1  POG 38 
POG H41  1H4  H 0 1 N N N ?       ?     ?      0.385  8.235  7.430  H41  POG 39 
POG H42  2H4  H 0 1 N N N ?       ?     ?      -0.305 7.825  9.027  H42  POG 40 
POG H6   H6   H 0 1 N N N ?       ?     ?      -1.524 5.884  7.983  H6   POG 41 
POG H71  1H7  H 0 1 N N N ?       ?     ?      -2.564 6.198  5.263  H71  POG 42 
POG H72  2H7  H 0 1 N N N ?       ?     ?      -2.108 4.691  6.111  H72  POG 43 
POG H8   H8   H 0 1 N N N ?       ?     ?      -0.349 4.260  4.361  H8   POG 44 
POG H91  1H9  H 0 1 N N N ?       ?     ?      -0.927 5.020  1.593  H91  POG 45 
POG H92  2H9  H 0 1 N N N ?       ?     ?      0.665  4.848  2.388  H92  POG 46 
POG H10  H10  H 0 1 N N N ?       ?     ?      0.850  6.405  0.429  H10  POG 47 
POG H111 1H11 H 0 0 N N N ?       ?     ?      1.139  9.201  1.249  H111 POG 48 
POG H112 2H11 H 0 0 N N N ?       ?     ?      2.361  8.130  0.504  H112 POG 49 
POG H12  H12  H 0 1 N N N ?       ?     ?      3.803  8.380  2.554  H12  POG 50 
POG H131 1H13 H 0 0 N N N ?       ?     ?      3.832  10.968 3.925  H131 POG 51 
POG H132 2H13 H 0 0 N N N ?       ?     ?      4.182  9.349  4.599  H132 POG 52 
POG H14  H14  H 0 1 N N N ?       ?     ?      2.243  9.611  6.185  H14  POG 53 
POG H151 1H15 H 0 0 N N N ?       ?     ?      1.697  12.257 7.288  H151 POG 54 
POG H152 2H15 H 0 0 N N N ?       ?     ?      0.547  10.909 7.047  H152 POG 55 
POG H161 1H16 H 0 0 N N N ?       ?     ?      0.939  13.760 4.581  H161 POG 56 
POG H162 2H16 H 0 0 N N N ?       ?     ?      -0.301 14.784 5.338  H162 POG 57 
POG H163 3H16 H 0 0 N N N ?       ?     ?      1.256  14.486 6.150  H163 POG 58 
POG H171 1H17 H 0 0 N N N ?       ?     ?      3.180  11.430 7.618  H171 POG 59 
POG H172 2H17 H 0 0 N N N ?       ?     ?      4.505  10.447 6.959  H172 POG 60 
POG H173 3H17 H 0 0 N N N ?       ?     ?      4.125  12.044 6.270  H173 POG 61 
POG H181 1H18 H 0 0 N N N ?       ?     ?      4.405  10.790 2.292  H181 POG 62 
POG H182 2H18 H 0 0 N N N ?       ?     ?      4.116  10.070 0.693  H182 POG 63 
POG H183 3H18 H 0 0 N N N ?       ?     ?      2.890  11.108 1.460  H183 POG 64 
POG H191 1H19 H 0 0 N N N ?       ?     ?      -0.327 8.607  0.524  H191 POG 65 
POG H192 2H19 H 0 0 N N N ?       ?     ?      -1.522 7.293  0.469  H192 POG 66 
POG H193 3H19 H 0 0 N N N ?       ?     ?      -1.159 8.131  1.997  H193 POG 67 
POG H201 1H20 H 0 0 N N N ?       ?     ?      -1.858 3.807  2.422  H201 POG 68 
POG H202 2H20 H 0 0 N N N ?       ?     ?      -2.671 3.344  3.933  H202 POG 69 
POG H203 3H20 H 0 0 N N N ?       ?     ?      -3.091 4.860  3.100  H203 POG 70 
POG H211 1H21 H 0 0 N N N ?       ?     ?      -3.142 7.173  6.582  H211 POG 71 
POG H212 2H21 H 0 0 N N N ?       ?     ?      -2.708 8.123  8.020  H212 POG 72 
POG H213 3H21 H 0 0 N N N ?       ?     ?      -1.999 8.500  6.431  H213 POG 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 
POG OH  C2   SING N N 1  
POG OH  HOH  SING N N 2  
POG C2  C1   SING N N 3  
POG C2  C3   SING N N 4  
POG C2  H2   SING N N 5  
POG C1  H11  SING N N 6  
POG C1  H12A SING N N 7  
POG C1  H13  SING N N 8  
POG C3  O2   SING N N 9  
POG C3  H31  SING N N 10 
POG C3  H32  SING N N 11 
POG O2  C5   SING N N 12 
POG C5  C15  SING N N 13 
POG C5  C16  SING N N 14 
POG C5  H5   SING N N 15 
POG O1  C4   SING N N 16 
POG O1  HO1  SING N N 17 
POG C4  C6   SING N N 18 
POG C4  H41  SING N N 19 
POG C4  H42  SING N N 20 
POG C6  O3   SING N N 21 
POG C6  C21  SING N N 22 
POG C6  H6   SING N N 23 
POG O3  C7   SING N N 24 
POG C7  C8   SING N N 25 
POG C7  H71  SING N N 26 
POG C7  H72  SING N N 27 
POG C8  O4   SING N N 28 
POG C8  C20  SING N N 29 
POG C8  H8   SING N N 30 
POG O4  C9   SING N N 31 
POG C9  C10  SING N N 32 
POG C9  H91  SING N N 33 
POG C9  H92  SING N N 34 
POG C10 O5   SING N N 35 
POG C10 C19  SING N N 36 
POG C10 H10  SING N N 37 
POG O5  C11  SING N N 38 
POG C11 C12  SING N N 39 
POG C11 H111 SING N N 40 
POG C11 H112 SING N N 41 
POG C12 O6   SING N N 42 
POG C12 C18  SING N N 43 
POG C12 H12  SING N N 44 
POG O6  C13  SING N N 45 
POG C13 C14  SING N N 46 
POG C13 H131 SING N N 47 
POG C13 H132 SING N N 48 
POG C14 O7   SING N N 49 
POG C14 C17  SING N N 50 
POG C14 H14  SING N N 51 
POG O7  C15  SING N N 52 
POG C15 H151 SING N N 53 
POG C15 H152 SING N N 54 
POG C16 H161 SING N N 55 
POG C16 H162 SING N N 56 
POG C16 H163 SING N N 57 
POG C17 H171 SING N N 58 
POG C17 H172 SING N N 59 
POG C17 H173 SING N N 60 
POG C18 H181 SING N N 61 
POG C18 H182 SING N N 62 
POG C18 H183 SING N N 63 
POG C19 H191 SING N N 64 
POG C19 H192 SING N N 65 
POG C19 H193 SING N N 66 
POG C20 H201 SING N N 67 
POG C20 H202 SING N N 68 
POG C20 H203 SING N N 69 
POG C21 H211 SING N N 70 
POG C21 H212 SING N N 71 
POG C21 H213 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 
POG SMILES           ACDLabs              10.04 O(CC(O)C)C(COC(C)COC(C)COC(C)COC(C)COC(C)CO)C                                                                                                           
POG InChI            InChI                1.02b InChI=1/C21H44O8/c1-15(23)9-24-17(3)11-26-19(5)13-28-21(7)14-29-20(6)12-27-18(4)10-25-16(2)8-22/h15-23H,8-14H2,1-7H3/t15-,16?,17?,18?,19?,20?,21?/m1/s1 
POG InChIKey         InChI                1.02b OWRNLGZKEZSHGO-QAWAPDBNBS                                                                                                                               
POG SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO                                                                                                        
POG SMILES           CACTVS               3.341 C[CH](O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO                                                                                                          
POG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](CO)OC[C@@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)OC[C@@H](C)O                                                                            
POG SMILES           "OpenEye OEToolkits" 1.5.0 CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)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 
POG "SYSTEMATIC NAME" ACDLabs              10.04 (20R)-2,5,8,11,14,17-hexamethyl-3,6,9,12,15,18-hexaoxahenicosane-1,20-diol                                                                                          
POG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-1-[(2S)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-hydroxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-ol 
# 
