data_OTE
# 
_chem_comp.id                                    OTE 
_chem_comp.name                                  2-{2-[2-(2-OCTYLOXY-ETHOXY)-ETHOXYL]-ETHOXY}ETHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H34 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      C8E 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        306.438 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OTE 
_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        2POR 
_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 
OTE C1   C1   C 0 1 N N N -16.910 -30.948 20.987 -2.283 -0.775 10.163 C1   OTE 1  
OTE C2   C2   C 0 1 N N N -17.003 -29.492 20.487 -1.827 0.238  9.112  C2   OTE 2  
OTE C3   C3   C 0 1 N N N -18.226 -28.681 20.944 -1.228 -0.503 7.914  C3   OTE 3  
OTE C4   C4   C 0 1 N N N -18.230 -28.157 22.386 -0.772 0.510  6.863  C4   OTE 4  
OTE C5   C5   C 0 1 N N N -19.478 -27.295 22.528 -0.174 -0.230 5.666  C5   OTE 5  
OTE C6   C6   C 0 1 N N N -19.775 -26.873 23.954 0.281  0.783  4.614  C6   OTE 6  
OTE C7   C7   C 0 1 N N N -21.264 -26.522 24.126 0.880  0.042  3.417  C7   OTE 7  
OTE C8   C8   C 0 1 N N N -21.652 -25.072 23.799 1.336  1.055  2.366  C8   OTE 8  
OTE O9   O9   O 0 1 N N N -23.025 -24.744 23.463 1.895  0.363  1.248  O9   OTE 9  
OTE C10  C10  C 0 1 N N N -23.879 -24.185 24.492 2.300  1.359  0.306  C10  OTE 10 
OTE C11  C11  C 0 1 N N N -24.241 -22.690 24.589 2.910  0.681  -0.921 C11  OTE 11 
OTE O12  O12  O 0 1 N N N -25.371 -22.371 25.423 1.939  -0.177 -1.524 O12  OTE 12 
OTE C13  C13  C 0 1 N N N -25.072 -21.784 26.706 2.566  -0.777 -2.659 C13  OTE 13 
OTE C14  C14  C 0 1 N N N -25.775 -20.508 27.231 1.575  -1.714 -3.353 C14  OTE 14 
OTE O15  O15  O 0 1 N N N -25.456 -19.172 26.782 0.433  -0.968 -3.779 O15  OTE 15 
OTE C16  C16  C 0 1 N N N -25.077 -18.304 27.864 -0.449 -1.893 -4.416 C16  OTE 16 
OTE C17  C17  C 0 1 N N N -25.057 -16.798 27.655 -1.700 -1.154 -4.898 C17  OTE 17 
OTE O18  O18  O 0 1 N N N -24.686 -15.946 28.736 -1.323 -0.137 -5.828 O18  OTE 18 
OTE C19  C19  C 0 1 N N N -25.722 -14.991 28.972 -2.527 0.512  -6.240 C19  OTE 19 
OTE C20  C20  C 0 1 N N N -26.625 -15.182 30.187 -2.193 1.618  -7.242 C20  OTE 20 
OTE O21  O21  O 0 1 N N N -27.717 -14.265 30.253 -1.546 1.049  -8.382 O21  OTE 21 
OTE H11  1H1  H 0 1 N N N -16.022 -31.536 20.655 -1.428 -1.367 10.492 H11  OTE 22 
OTE H12  2H1  H 0 1 N N N -16.975 -30.965 22.099 -2.709 -0.247 11.016 H12  OTE 23 
OTE H13  3H1  H 0 1 N N N -17.843 -31.495 20.718 -3.036 -1.434 9.730  H13  OTE 24 
OTE H21A 1H2  H 0 0 N N N -16.069 -28.944 20.755 -2.681 0.829  8.783  H21A OTE 25 
OTE H22  2H2  H 0 1 N N N -16.937 -29.474 19.374 -1.074 0.896  9.544  H22  OTE 26 
OTE H31  1H3  H 0 1 N N N -18.387 -27.829 20.242 -0.374 -1.094 8.243  H31  OTE 27 
OTE H32  2H3  H 0 1 N N N -19.151 -29.277 20.765 -1.981 -1.161 7.481  H32  OTE 28 
OTE H41  1H4  H 0 1 N N N -18.162 -28.966 23.150 -1.627 1.102  6.534  H41  OTE 29 
OTE H42  2H4  H 0 1 N N N -17.291 -27.624 22.665 -0.019 1.169  7.296  H42  OTE 30 
OTE H51  1H5  H 0 1 N N N -19.417 -26.404 21.860 0.680  -0.822 5.995  H51  OTE 31 
OTE H52  2H5  H 0 1 N N N -20.360 -27.806 22.078 -0.927 -0.889 5.233  H52  OTE 32 
OTE H61  1H6  H 0 1 N N N -19.446 -27.645 24.688 -0.572 1.374  4.285  H61  OTE 33 
OTE H62  2H6  H 0 1 N N N -19.114 -26.036 24.281 1.034  1.441  5.047  H62  OTE 34 
OTE H71  1H7  H 0 1 N N N -21.891 -27.226 23.530 1.734  -0.549 3.746  H71  OTE 35 
OTE H72  2H7  H 0 1 N N N -21.598 -26.780 25.157 0.127  -0.616 2.984  H72  OTE 36 
OTE H81  1H8  H 0 1 N N N -21.332 -24.422 24.647 0.482  1.647  2.037  H81  OTE 37 
OTE H82  2H8  H 0 1 N N N -20.992 -24.707 22.977 2.089  1.714  2.799  H82  OTE 38 
OTE H101 1H10 H 0 0 N N N -24.837 -24.753 24.467 1.433  1.947  0.003  H101 OTE 39 
OTE H102 2H10 H 0 0 N N N -23.445 -24.482 25.475 3.040  2.014  0.765  H102 OTE 40 
OTE H111 1H11 H 0 0 N N N -23.350 -22.104 24.916 3.219  1.440  -1.640 H111 OTE 41 
OTE H112 2H11 H 0 0 N N N -24.392 -22.269 23.567 3.777  0.093  -0.619 H112 OTE 42 
OTE H131 1H13 H 0 0 N N N -25.203 -22.579 27.476 2.879  0.000  -3.355 H131 OTE 43 
OTE H132 2H13 H 0 0 N N N -23.973 -21.598 26.740 3.437  -1.346 -2.334 H132 OTE 44 
OTE H141 1H14 H 0 0 N N N -26.870 -20.651 27.082 2.053  -2.172 -4.218 H141 OTE 45 
OTE H142 2H14 H 0 0 N N N -25.678 -20.513 28.341 1.262  -2.492 -2.657 H142 OTE 46 
OTE H161 1H16 H 0 0 N N N -25.725 -18.530 28.742 0.054  -2.348 -5.268 H161 OTE 47 
OTE H162 2H16 H 0 0 N N N -24.076 -18.622 28.238 -0.737 -2.668 -3.706 H162 OTE 48 
OTE H171 1H17 H 0 0 N N N -24.404 -16.568 26.780 -2.374 -1.860 -5.384 H171 OTE 49 
OTE H172 2H17 H 0 0 N N N -26.055 -16.477 27.275 -2.204 -0.698 -4.046 H172 OTE 50 
OTE H191 1H19 H 0 0 N N N -25.272 -13.971 29.011 -3.191 -0.214 -6.709 H191 OTE 51 
OTE H192 2H19 H 0 0 N N N -26.356 -14.911 28.058 -3.021 0.947  -5.370 H192 OTE 52 
OTE H201 1H20 H 0 0 N N N -26.994 -16.232 30.237 -3.111 2.114  -7.556 H201 OTE 53 
OTE H202 2H20 H 0 0 N N N -26.027 -15.145 31.127 -1.529 2.345  -6.773 H202 OTE 54 
OTE H21  H21  H 0 1 N N N -28.279 -14.383 31.009 -1.353 1.778  -8.987 H21  OTE 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 
OTE C1  C2   SING N N 1  
OTE C1  H11  SING N N 2  
OTE C1  H12  SING N N 3  
OTE C1  H13  SING N N 4  
OTE C2  C3   SING N N 5  
OTE C2  H21A SING N N 6  
OTE C2  H22  SING N N 7  
OTE C3  C4   SING N N 8  
OTE C3  H31  SING N N 9  
OTE C3  H32  SING N N 10 
OTE C4  C5   SING N N 11 
OTE C4  H41  SING N N 12 
OTE C4  H42  SING N N 13 
OTE C5  C6   SING N N 14 
OTE C5  H51  SING N N 15 
OTE C5  H52  SING N N 16 
OTE C6  C7   SING N N 17 
OTE C6  H61  SING N N 18 
OTE C6  H62  SING N N 19 
OTE C7  C8   SING N N 20 
OTE C7  H71  SING N N 21 
OTE C7  H72  SING N N 22 
OTE C8  O9   SING N N 23 
OTE C8  H81  SING N N 24 
OTE C8  H82  SING N N 25 
OTE O9  C10  SING N N 26 
OTE C10 C11  SING N N 27 
OTE C10 H101 SING N N 28 
OTE C10 H102 SING N N 29 
OTE C11 O12  SING N N 30 
OTE C11 H111 SING N N 31 
OTE C11 H112 SING N N 32 
OTE O12 C13  SING N N 33 
OTE C13 C14  SING N N 34 
OTE C13 H131 SING N N 35 
OTE C13 H132 SING N N 36 
OTE C14 O15  SING N N 37 
OTE C14 H141 SING N N 38 
OTE C14 H142 SING N N 39 
OTE O15 C16  SING N N 40 
OTE C16 C17  SING N N 41 
OTE C16 H161 SING N N 42 
OTE C16 H162 SING N N 43 
OTE C17 O18  SING N N 44 
OTE C17 H171 SING N N 45 
OTE C17 H172 SING N N 46 
OTE O18 C19  SING N N 47 
OTE C19 C20  SING N N 48 
OTE C19 H191 SING N N 49 
OTE C19 H192 SING N N 50 
OTE C20 O21  SING N N 51 
OTE C20 H201 SING N N 52 
OTE C20 H202 SING N N 53 
OTE O21 H21  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 
OTE SMILES           ACDLabs              10.04 O(CCCCCCCC)CCOCCOCCOCCO                                                                 
OTE InChI            InChI                1.02b InChI=1/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3 
OTE InChIKey         InChI                1.02b FEOZZFHAVXYAMB-UHFFFAOYAF                                                               
OTE SMILES_CANONICAL CACTVS               3.341 CCCCCCCCOCCOCCOCCOCCO                                                                   
OTE SMILES           CACTVS               3.341 CCCCCCCCOCCOCCOCCOCCO                                                                   
OTE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCOCCOCCOCCOCCO                                                                   
OTE SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCOCCOCCOCCOCCO                                                                   
# 
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 
OTE "SYSTEMATIC NAME" ACDLabs              10.04 3,6,9,12-tetraoxaicosan-1-ol                  
OTE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethanol 
# 
