data_PG6
# 
_chem_comp.id                                    PG6 
_chem_comp.name                                  1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H26 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-09-21 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                        266.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PG6 
_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        1D1J 
_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 
PG6 C1   C1   C 0 1 N N N 37.818 33.867 77.158 1.558  0.442  -7.265 C1   PG6 1  
PG6 O1   O1   O 0 1 N N N 38.950 34.299 77.920 0.417  0.308  -6.416 O1   PG6 2  
PG6 C2   C2   C 0 1 N N N 38.711 35.608 78.441 0.377  1.473  -5.590 C2   PG6 3  
PG6 C3   C3   C 0 1 N N N 39.461 35.788 79.779 -0.827 1.393  -4.651 C3   PG6 4  
PG6 O2   O2   O 0 1 N N N 38.588 35.469 80.872 -0.714 0.230  -3.829 O2   PG6 5  
PG6 C4   C4   C 0 1 N N N 39.112 36.014 82.100 -1.863 0.211  -2.979 C4   PG6 6  
PG6 C5   C5   C 0 1 N N N 38.851 35.046 83.278 -1.803 -1.015 -2.068 C5   PG6 7  
PG6 O3   O3   O 0 1 N N N 39.624 33.855 83.089 -0.621 -0.958 -1.268 O3   PG6 8  
PG6 C6   C6   C 0 1 N N N 39.552 33.018 84.242 -0.623 -2.124 -0.443 C6   PG6 9  
PG6 C7   C7   C 0 1 N N N 40.594 31.887 84.111 0.623  -2.124 0.443  C7   PG6 10 
PG6 O4   O4   O 0 1 N N N 40.276 31.075 82.980 0.621  -0.957 1.268  O4   PG6 11 
PG6 C8   C8   C 0 1 N N N 41.076 29.879 82.964 1.804  -1.015 2.068  C8   PG6 12 
PG6 C9   C9   C 0 1 N N N 41.648 29.630 81.543 1.863  0.212  2.979  C9   PG6 13 
PG6 O5   O5   O 0 1 N N N 40.592 29.613 80.582 0.714  0.230  3.829  O5   PG6 14 
PG6 C10  C10  C 0 1 N N N 41.108 29.265 79.286 0.827  1.393  4.651  C10  PG6 15 
PG6 C11  C11  C 0 1 N N N 40.585 30.259 78.220 -0.378 1.473  5.590  C11  PG6 16 
PG6 O6   O6   O 0 1 N N N 41.637 30.563 77.292 -0.417 0.307  6.416  O6   PG6 17 
PG6 C12  C12  C 0 1 N N N 41.603 31.954 76.942 -1.559 0.441  7.265  C12  PG6 18 
PG6 H11  1H1  H 0 1 N N N 38.004 32.845 76.751 2.459  0.514  -6.654 H11  PG6 19 
PG6 H12  2H1  H 0 1 N N N 36.872 33.918 77.746 1.630  -0.428 -7.917 H12  PG6 20 
PG6 H13  3H1  H 0 1 N N N 37.549 34.594 76.357 1.457  1.342  -7.871 H13  PG6 21 
PG6 H21  1H2  H 0 1 N N N 38.970 36.404 77.705 1.293  1.532  -5.001 H21  PG6 22 
PG6 H22  2H2  H 0 1 N N N 37.622 35.826 78.539 0.291  2.360  -6.217 H22  PG6 23 
PG6 H31  1H3  H 0 1 N N N 40.406 35.198 79.812 -0.858 2.282  -4.021 H31  PG6 24 
PG6 H32  2H3  H 0 1 N N N 39.902 36.807 79.878 -1.743 1.333  -5.240 H32  PG6 25 
PG6 H41  1H4  H 0 1 N N N 40.192 36.275 82.009 -1.880 1.115  -2.371 H41  PG6 26 
PG6 H42  2H4  H 0 1 N N N 38.710 37.033 82.305 -2.765 0.167  -3.590 H42  PG6 27 
PG6 H51  1H5  H 0 1 N N N 39.042 35.522 84.267 -2.680 -1.030 -1.420 H51  PG6 28 
PG6 H52  2H5  H 0 1 N N N 37.765 34.829 83.415 -1.787 -1.920 -2.676 H52  PG6 29 
PG6 H61  1H6  H 0 1 N N N 39.666 33.592 85.190 -1.514 -2.124 0.183  H61  PG6 30 
PG6 H62  2H6  H 0 1 N N N 38.522 32.627 84.418 -0.621 -3.014 -1.072 H62  PG6 31 
PG6 H71  1H7  H 0 1 N N N 41.637 32.278 84.068 0.622  -3.014 1.072  H71  PG6 32 
PG6 H72  2H7  H 0 1 N N N 40.685 31.288 85.047 1.515  -2.124 -0.183 H72  PG6 33 
PG6 H81  1H8  H 0 1 N N N 41.879 29.906 83.736 1.787  -1.919 2.676  H81  PG6 34 
PG6 H82  2H8  H 0 1 N N N 40.511 28.996 83.344 2.680  -1.029 1.420  H82  PG6 35 
PG6 H91  1H9  H 0 1 N N N 42.440 30.368 81.277 2.765  0.168  3.590  H91  PG6 36 
PG6 H92  2H9  H 0 1 N N N 42.265 28.702 81.499 1.880  1.116  2.371  H92  PG6 37 
PG6 H101 1H10 H 0 0 N N N 42.221 29.198 79.284 1.742  1.334  5.240  H101 PG6 38 
PG6 H102 2H10 H 0 0 N N N 40.880 28.207 79.016 0.857  2.282  4.021  H102 PG6 39 
PG6 H111 1H11 H 0 0 N N N 39.667 29.884 77.709 -0.292 2.360  6.217  H111 PG6 40 
PG6 H112 2H11 H 0 0 N N N 40.148 31.177 78.678 -1.293 1.532  5.001  H112 PG6 41 
PG6 H121 1H12 H 0 0 N N N 42.420 32.190 76.221 -1.630 -0.429 7.917  H121 PG6 42 
PG6 H122 2H12 H 0 0 N N N 40.603 32.261 76.554 -1.457 1.341  7.871  H122 PG6 43 
PG6 H123 3H12 H 0 0 N N N 41.639 32.610 77.842 -2.459 0.513  6.654  H123 PG6 44 
# 
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 
PG6 C1  O1   SING N N 1  
PG6 C1  H11  SING N N 2  
PG6 C1  H12  SING N N 3  
PG6 C1  H13  SING N N 4  
PG6 O1  C2   SING N N 5  
PG6 C2  C3   SING N N 6  
PG6 C2  H21  SING N N 7  
PG6 C2  H22  SING N N 8  
PG6 C3  O2   SING N N 9  
PG6 C3  H31  SING N N 10 
PG6 C3  H32  SING N N 11 
PG6 O2  C4   SING N N 12 
PG6 C4  C5   SING N N 13 
PG6 C4  H41  SING N N 14 
PG6 C4  H42  SING N N 15 
PG6 C5  O3   SING N N 16 
PG6 C5  H51  SING N N 17 
PG6 C5  H52  SING N N 18 
PG6 O3  C6   SING N N 19 
PG6 C6  C7   SING N N 20 
PG6 C6  H61  SING N N 21 
PG6 C6  H62  SING N N 22 
PG6 C7  O4   SING N N 23 
PG6 C7  H71  SING N N 24 
PG6 C7  H72  SING N N 25 
PG6 O4  C8   SING N N 26 
PG6 C8  C9   SING N N 27 
PG6 C8  H81  SING N N 28 
PG6 C8  H82  SING N N 29 
PG6 C9  O5   SING N N 30 
PG6 C9  H91  SING N N 31 
PG6 C9  H92  SING N N 32 
PG6 O5  C10  SING N N 33 
PG6 C10 C11  SING N N 34 
PG6 C10 H101 SING N N 35 
PG6 C10 H102 SING N N 36 
PG6 C11 O6   SING N N 37 
PG6 C11 H111 SING N N 38 
PG6 C11 H112 SING N N 39 
PG6 O6  C12  SING N N 40 
PG6 C12 H121 SING N N 41 
PG6 C12 H122 SING N N 42 
PG6 C12 H123 SING N N 43 
# 
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 
PG6 SMILES           ACDLabs              10.04 O(CCOC)CCOCCOCCOCCOC                                                         
PG6 InChI            InChI                1.02b InChI=1/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3 
PG6 InChIKey         InChI                1.02b DMDPGPKXQDIQQG-UHFFFAOYAV                                                    
PG6 SMILES_CANONICAL CACTVS               3.341 COCCOCCOCCOCCOCCOC                                                           
PG6 SMILES           CACTVS               3.341 COCCOCCOCCOCCOCCOC                                                           
PG6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COCCOCCOCCOCCOCCOC                                                           
PG6 SMILES           "OpenEye OEToolkits" 1.5.0 COCCOCCOCCOCCOCCOC                                                           
# 
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 
PG6 "SYSTEMATIC NAME" ACDLabs              10.04 2,5,8,11,14,17-hexaoxaoctadecane                                  
PG6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-methoxy-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethane 
# 
