data_TON
# 
_chem_comp.id                                    TON 
_chem_comp.name                                  2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H30 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-03-03 
_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                        294.429 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TON 
_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        1SEZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TON C13  C13  C 0 1 Y N N -38.241 -0.656 40.601 1.736  -0.452 0.934  C13  TON 1  
TON C14  C14  C 0 1 Y N N -39.196 -1.627 40.215 1.814  -0.271 -0.433 C14  TON 2  
TON C15  C15  C 0 1 Y N N -40.548 -1.294 39.924 0.768  0.338  -1.111 C15  TON 3  
TON O1   O1   O 0 1 N N N -41.443 -2.338 39.540 0.842  0.517  -2.456 O1   TON 4  
TON C1   C1   C 0 1 N N N -42.414 -2.158 38.495 -0.368 1.162  -2.854 C1   TON 5  
TON C2   C2   C 0 1 N N N -42.305 -3.263 37.429 -0.349 1.394  -4.366 C2   TON 6  
TON O2   O2   O 0 1 N N N -42.486 -2.588 36.170 -0.235 0.138  -5.039 O2   TON 7  
TON C3   C3   C 0 1 N N N -41.429 -2.814 35.218 -0.223 0.420  -6.440 C3   TON 8  
TON C4   C4   C 0 1 N N N -41.286 -1.516 34.389 -0.102 -0.888 -7.223 C4   TON 9  
TON O3   O3   O 0 1 N N N -40.174 -1.637 33.483 -1.214 -1.731 -6.916 O3   TON 10 
TON C16  C16  C 0 1 Y N N -40.922 0.077  40.034 -0.352 0.765  -0.414 C16  TON 11 
TON C17  C17  C 0 1 Y N N -39.958 1.044  40.424 -0.427 0.577  0.952  C17  TON 12 
TON C18  C18  C 0 1 Y N N -38.584 0.723  40.723 0.618  -0.025 1.626  C18  TON 13 
TON C5   C5   C 0 1 N N N -37.564 1.869  41.156 0.536  -0.224 3.118  C5   TON 14 
TON C8   C8   C 0 1 N N N -38.378 3.087  41.754 1.694  0.511  3.795  C8   TON 15 
TON C7   C7   C 0 1 N N N -36.636 1.271  42.268 0.623  -1.717 3.440  C7   TON 16 
TON C6   C6   C 0 1 N N N -36.635 2.277  39.904 -0.792 0.331  3.634  C6   TON 17 
TON C9   C9   C 0 1 N N N -36.346 3.689  39.182 -0.958 -0.032 5.111  C9   TON 18 
TON C12  C12  C 0 1 N N N -35.463 3.553  37.898 0.366  0.188  5.843  C12  TON 19 
TON C11  C11  C 0 1 N N N -37.643 4.486  38.764 -1.368 -1.501 5.231  C11  TON 20 
TON C10  C10  C 0 1 N N N -35.509 4.576  40.177 -2.039 0.851  5.736  C10  TON 21 
TON H13  H13  H 0 1 N N N -37.208 -0.981 40.811 2.549  -0.927 1.462  H13  TON 22 
TON H14  H14  H 0 1 N N N -38.875 -2.680 40.138 2.687  -0.604 -0.973 H14  TON 23 
TON H11  1H1  H 0 1 N N N -42.340 -1.143 38.040 -1.218 0.531  -2.594 H11  TON 24 
TON H12  2H1  H 0 1 N N N -43.448 -2.088 38.906 -0.455 2.119  -2.341 H12  TON 25 
TON H21  1H2  H 0 1 N N N -43.006 -4.115 37.589 -1.273 1.886  -4.670 H21  TON 26 
TON H22  2H2  H 0 1 N N N -41.364 -3.858 37.491 0.500  2.024  -4.627 H22  TON 27 
TON H31  1H3  H 0 1 N N N -41.591 -3.721 34.589 -1.148 0.925  -6.717 H31  TON 28 
TON H32  2H3  H 0 1 N N N -40.474 -3.139 35.692 0.625  1.063  -6.674 H32  TON 29 
TON H41  1H4  H 0 1 N N N -41.203 -0.612 35.036 -0.092 -0.673 -8.291 H41  TON 30 
TON H42  2H4  H 0 1 N N N -42.231 -1.250 33.860 0.823  -1.393 -6.946 H42  TON 31 
TON HO3  HO3  H 0 1 N N N -40.086 -0.840 32.974 -1.099 -2.543 -7.429 HO3  TON 32 
TON H162 2H16 H 0 0 N N N -41.957 0.390  39.817 -1.166 1.240  -0.940 H162 TON 33 
TON H17  H17  H 0 1 N N N -40.292 2.093  40.498 -1.299 0.909  1.495  H17  TON 34 
TON H81  1H8  H 0 1 N N N -39.049 2.779  42.589 1.425  1.558  3.939  H81  TON 35 
TON H82  2H8  H 0 1 N N N -37.665 3.889  42.057 1.900  0.053  4.762  H82  TON 36 
TON H83  3H8  H 0 1 N N N -39.161 3.459  41.053 2.582  0.448  3.166  H83  TON 37 
TON H71  1H7  H 0 1 N N N -36.127 0.331  41.952 -0.318 -2.200 3.181  H71  TON 38 
TON H72  2H7  H 0 1 N N N -35.923 2.073  42.571 1.432  -2.166 2.863  H72  TON 39 
TON H73  3H7  H 0 1 N N N -37.204 0.845  43.128 0.819  -1.848 4.504  H73  TON 40 
TON H61  1H6  H 0 1 N N N -36.976 1.610  39.078 -1.613 -0.096 3.060  H61  TON 41 
TON H62  2H6  H 0 1 N N N -35.624 1.894  40.175 -0.799 1.416  3.524  H62  TON 42 
TON H121 1H12 H 0 0 N N N -35.912 2.826  37.182 0.179  0.284  6.912  H121 TON 43 
TON H122 2H12 H 0 0 N N N -35.263 4.530  37.399 1.026  -0.660 5.664  H122 TON 44 
TON H123 3H12 H 0 0 N N N -34.510 3.021  38.126 0.838  1.099  5.473  H123 TON 45 
TON H111 1H11 H 0 0 N N N -38.312 4.630  39.645 -0.585 -2.132 4.810  H111 TON 46 
TON H112 2H11 H 0 0 N N N -37.443 5.463  38.265 -1.513 -1.753 6.281  H112 TON 47 
TON H113 3H11 H 0 0 N N N -38.301 3.851  38.126 -2.298 -1.664 4.686  H113 TON 48 
TON H101 1H10 H 0 0 N N N -34.579 4.072  40.529 -1.789 1.900  5.575  H101 TON 49 
TON H102 2H10 H 0 0 N N N -35.309 5.553  39.678 -3.001 0.631  5.272  H102 TON 50 
TON H103 3H10 H 0 0 N N N -36.000 4.691  41.172 -2.098 0.651  6.806  H103 TON 51 
# 
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 
TON C13 C14  DOUB Y N 1  
TON C13 C18  SING Y N 2  
TON C13 H13  SING N N 3  
TON C14 C15  SING Y N 4  
TON C14 H14  SING N N 5  
TON C15 O1   SING N N 6  
TON C15 C16  DOUB Y N 7  
TON O1  C1   SING N N 8  
TON C1  C2   SING N N 9  
TON C1  H11  SING N N 10 
TON C1  H12  SING N N 11 
TON C2  O2   SING N N 12 
TON C2  H21  SING N N 13 
TON C2  H22  SING N N 14 
TON O2  C3   SING N N 15 
TON C3  C4   SING N N 16 
TON C3  H31  SING N N 17 
TON C3  H32  SING N N 18 
TON C4  O3   SING N N 19 
TON C4  H41  SING N N 20 
TON C4  H42  SING N N 21 
TON O3  HO3  SING N N 22 
TON C16 C17  SING Y N 23 
TON C16 H162 SING N N 24 
TON C17 C18  DOUB Y N 25 
TON C17 H17  SING N N 26 
TON C18 C5   SING N N 27 
TON C5  C8   SING N N 28 
TON C5  C7   SING N N 29 
TON C5  C6   SING N N 30 
TON C8  H81  SING N N 31 
TON C8  H82  SING N N 32 
TON C8  H83  SING N N 33 
TON C7  H71  SING N N 34 
TON C7  H72  SING N N 35 
TON C7  H73  SING N N 36 
TON C6  C9   SING N N 37 
TON C6  H61  SING N N 38 
TON C6  H62  SING N N 39 
TON C9  C12  SING N N 40 
TON C9  C11  SING N N 41 
TON C9  C10  SING N N 42 
TON C12 H121 SING N N 43 
TON C12 H122 SING N N 44 
TON C12 H123 SING N N 45 
TON C11 H111 SING N N 46 
TON C11 H112 SING N N 47 
TON C11 H113 SING N N 48 
TON C10 H101 SING N N 49 
TON C10 H102 SING N N 50 
TON C10 H103 SING N N 51 
# 
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 
TON SMILES           ACDLabs              10.04 O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCO                                                               
TON InChI            InChI                1.02b InChI=1/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3 
TON InChIKey         InChI                1.02b LBCZOTMMGHGTPH-UHFFFAOYAX                                                                         
TON SMILES_CANONICAL CACTVS               3.341 CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1                                                                 
TON SMILES           CACTVS               3.341 CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1                                                                 
TON SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCO                                                                 
TON SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCO                                                                 
# 
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 
TON "SYSTEMATIC NAME" ACDLabs              10.04 2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethanol   
TON "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanol 
# 
