data_9YU
# 
_chem_comp.id                                    9YU 
_chem_comp.name                                  "2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H32 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-11-22 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        340.410 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9YU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7QB4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
9YU C02 C1  C 0 1 N N N 13.641 7.172  -12.819 8.726   1.500  -0.330 C02 9YU 1  
9YU C03 C2  C 0 1 N N N 14.787 7.596  -11.965 7.904   0.519  -1.168 C03 9YU 2  
9YU C05 C3  C 0 1 N N N 16.858 6.761  -11.181 6.155   -1.113 -1.014 C05 9YU 3  
9YU C06 C4  C 0 1 N N N 17.426 5.592  -10.448 5.207   -1.785 -0.019 C06 9YU 4  
9YU C08 C5  C 0 1 N N N 19.568 4.566  -10.154 3.370   -1.339 1.455  C08 9YU 5  
9YU C09 C6  C 0 1 N N N 20.266 4.033  -11.361 2.457   -0.216 1.951  C09 9YU 6  
9YU C11 C7  C 0 1 N N N 21.233 5.719  -12.716 0.772   1.326  1.223  C11 9YU 7  
9YU C12 C8  C 0 1 N N N 22.510 5.825  -13.480 -0.022  1.763  -0.009 C12 9YU 8  
9YU C14 C9  C 0 1 N N N 22.838 8.044  -14.323 -1.650  0.995  -1.592 C14 9YU 9  
9YU C15 C10 C 0 1 N N N 21.787 9.000  -13.871 -2.505  -0.219 -1.962 C15 9YU 10 
9YU C17 C11 C 0 1 N N N 20.734 10.377 -15.482 -4.297  -1.596 -1.163 C17 9YU 11 
9YU C18 C12 C 0 1 N N N 19.709 11.196 -14.775 -5.257  -1.776 0.014  C18 9YU 12 
9YU C20 C13 C 0 1 N N N 17.670 10.879 -13.584 -7.072  -0.716 1.166  C20 9YU 13 
9YU C21 C14 C 0 1 N N N 17.359 10.115 -12.341 -7.949  0.538  1.155  C21 9YU 14 
9YU C23 C15 C 0 1 N N N 15.793 10.241 -10.544 -9.595  1.694  -0.149 C23 9YU 15 
9YU O01 O1  O 0 1 N N N 12.819 8.260  -13.039 9.529   0.773  0.601  O01 9YU 16 
9YU O04 O2  O 0 1 N N N 15.566 6.517  -11.600 6.977   -0.168 -0.325 O04 9YU 17 
9YU O07 O3  O 0 1 N N N 18.803 5.655  -10.516 4.303   -0.813 0.510  O07 9YU 18 
9YU O10 O4  O 0 1 N N N 21.356 4.813  -11.686 1.664   0.268  0.865  O10 9YU 19 
9YU O13 O5  O 0 1 N N N 23.007 7.103  -13.330 -0.861  0.689  -0.440 O13 9YU 20 
9YU O16 O6  O 0 1 N N N 21.806 10.137 -14.649 -3.445  -0.476 -0.917 O16 9YU 21 
9YU O19 O7  O 0 1 N N N 18.791 10.351 -14.187 -6.130  -0.647 0.094  O19 9YU 22 
9YU O22 O8  O 0 1 N N N 16.137 10.521 -11.851 -8.736  0.558  -0.038 O22 9YU 23 
9YU H1  H1  H 0 1 N N N 13.075 6.379  -12.309 9.370   2.087  -0.985 H1  9YU 24 
9YU H2  H2  H 0 1 N N N 14.018 6.794  -13.781 8.054   2.166  0.212  H2  9YU 25 
9YU H3  H3  H 0 1 N N N 15.406 8.312  -12.526 7.358   1.067  -1.937 H3  9YU 26 
9YU H4  H4  H 0 1 N N N 14.398 8.080  -11.057 8.570   -0.203 -1.640 H4  9YU 27 
9YU H5  H5  H 0 1 N N N 17.485 6.971  -12.060 6.785   -1.869 -1.483 H5  9YU 28 
9YU H6  H6  H 0 1 N N N 16.858 7.635  -10.514 5.574   -0.599 -1.779 H6  9YU 29 
9YU H7  H7  H 0 1 N N N 17.105 5.623  -9.396  4.643   -2.568 -0.526 H7  9YU 30 
9YU H8  H8  H 0 1 N N N 17.075 4.658  -10.911 5.786   -2.223 0.795  H8  9YU 31 
9YU H9  H9  H 0 1 N N N 18.919 3.786  -9.730  3.910   -1.768 2.299  H9  9YU 32 
9YU H10 H10 H 0 1 N N N 20.312 4.872  -9.404  2.767   -2.113 0.978  H10 9YU 33 
9YU H11 H11 H 0 1 N N N 19.564 4.025  -12.208 1.805   -0.598 2.736  H11 9YU 34 
9YU H12 H12 H 0 1 N N N 20.606 3.007  -11.156 3.065   0.597  2.347  H12 9YU 35 
9YU H13 H13 H 0 1 N N N 20.978 6.705  -12.301 1.345   2.171  1.605  H13 9YU 36 
9YU H14 H14 H 0 1 N N N 20.433 5.388  -13.394 0.084   0.976  1.993  H14 9YU 37 
9YU H15 H15 H 0 1 N N N 22.323 5.623  -14.545 -0.637  2.626  0.242  H15 9YU 38 
9YU H16 H16 H 0 1 N N N 23.237 5.097  -13.091 0.668   2.028  -0.810 H16 9YU 39 
9YU H17 H17 H 0 1 N N N 22.521 7.552  -15.254 -0.994  1.245  -2.426 H17 9YU 40 
9YU H18 H18 H 0 1 N N N 23.783 8.580  -14.495 -2.299  1.843  -1.373 H18 9YU 41 
9YU H19 H19 H 0 1 N N N 21.974 9.275  -12.822 -3.039  -0.018 -2.890 H19 9YU 42 
9YU H20 H20 H 0 1 N N N 20.801 8.520  -13.954 -1.862  -1.089 -2.094 H20 9YU 43 
9YU H21 H21 H 0 1 N N N 20.288 9.419  -15.786 -3.691  -2.495 -1.279 H21 9YU 44 
9YU H22 H22 H 0 1 N N N 21.081 10.919 -16.374 -4.869  -1.424 -2.075 H22 9YU 45 
9YU H23 H23 H 0 1 N N N 20.195 11.809 -14.002 -5.846  -2.681 -0.132 H23 9YU 46 
9YU H24 H24 H 0 1 N N N 19.199 11.852 -15.496 -4.686  -1.860 0.939  H24 9YU 47 
9YU H25 H25 H 0 1 N N N 17.855 11.933 -13.329 -6.539  -0.777 2.115  H25 9YU 48 
9YU H26 H26 H 0 1 N N N 16.818 10.813 -14.276 -7.699  -1.599 1.043  H26 9YU 49 
9YU H27 H27 H 0 1 N N N 17.324 9.040  -12.570 -8.608  0.529  2.023  H27 9YU 50 
9YU H28 H28 H 0 1 N N N 18.138 10.305 -11.588 -7.316  1.425  1.188  H28 9YU 51 
9YU H29 H29 H 0 1 N N N 14.789 10.640 -10.335 -10.288 1.709  0.693  H29 9YU 52 
9YU H30 H30 H 0 1 N N N 15.794 9.152  -10.390 -8.997  2.605  -0.142 H30 9YU 53 
9YU H31 H31 H 0 1 N N N 16.522 10.708 -9.865  -10.158 1.635  -1.081 H31 9YU 54 
9YU H32 H32 H 0 1 N N N 12.085 7.998  -13.583 10.078  1.332  1.168  H32 9YU 55 
# 
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 
9YU C17 C18 SING N N 1  
9YU C17 O16 SING N N 2  
9YU C18 O19 SING N N 3  
9YU O16 C15 SING N N 4  
9YU C14 C15 SING N N 5  
9YU C14 O13 SING N N 6  
9YU O19 C20 SING N N 7  
9YU C20 C21 SING N N 8  
9YU C12 O13 SING N N 9  
9YU C12 C11 SING N N 10 
9YU O01 C02 SING N N 11 
9YU C02 C03 SING N N 12 
9YU C11 O10 SING N N 13 
9YU C21 O22 SING N N 14 
9YU C03 O04 SING N N 15 
9YU O22 C23 SING N N 16 
9YU O10 C09 SING N N 17 
9YU O04 C05 SING N N 18 
9YU C09 C08 SING N N 19 
9YU C05 C06 SING N N 20 
9YU O07 C06 SING N N 21 
9YU O07 C08 SING N N 22 
9YU C02 H1  SING N N 23 
9YU C02 H2  SING N N 24 
9YU C03 H3  SING N N 25 
9YU C03 H4  SING N N 26 
9YU C05 H5  SING N N 27 
9YU C05 H6  SING N N 28 
9YU C06 H7  SING N N 29 
9YU C06 H8  SING N N 30 
9YU C08 H9  SING N N 31 
9YU C08 H10 SING N N 32 
9YU C09 H11 SING N N 33 
9YU C09 H12 SING N N 34 
9YU C11 H13 SING N N 35 
9YU C11 H14 SING N N 36 
9YU C12 H15 SING N N 37 
9YU C12 H16 SING N N 38 
9YU C14 H17 SING N N 39 
9YU C14 H18 SING N N 40 
9YU C15 H19 SING N N 41 
9YU C15 H20 SING N N 42 
9YU C17 H21 SING N N 43 
9YU C17 H22 SING N N 44 
9YU C18 H23 SING N N 45 
9YU C18 H24 SING N N 46 
9YU C20 H25 SING N N 47 
9YU C20 H26 SING N N 48 
9YU C21 H27 SING N N 49 
9YU C21 H28 SING N N 50 
9YU C23 H29 SING N N 51 
9YU C23 H30 SING N N 52 
9YU C23 H31 SING N N 53 
9YU O01 H32 SING N N 54 
# 
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 
9YU InChI            InChI                1.06  InChI=1S/C15H32O8/c1-17-4-5-19-8-9-21-12-13-23-15-14-22-11-10-20-7-6-18-3-2-16/h16H,2-15H2,1H3 
9YU InChIKey         InChI                1.06  AGWKUHGLWHMYTG-UHFFFAOYSA-N                                                                    
9YU SMILES_CANONICAL CACTVS               3.385 COCCOCCOCCOCCOCCOCCOCCO                                                                        
9YU SMILES           CACTVS               3.385 COCCOCCOCCOCCOCCOCCOCCO                                                                        
9YU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 COCCOCCOCCOCCOCCOCCOCCO                                                                        
9YU SMILES           "OpenEye OEToolkits" 2.0.7 COCCOCCOCCOCCOCCOCCOCCO                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           9YU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9YU "Create component"  2021-11-22 PDBE 
9YU "Initial release"   2022-04-06 RCSB 
9YU "Modify descriptor" 2022-08-22 RCSB 
# 
