data_2TK # _chem_comp.id 2TK _chem_comp.name "2-(2-bromophenoxy)-5-hexylphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 Br O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-29 _chem_comp.pdbx_modified_date 2014-04-25 _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 349.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2TK _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 4OHU _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 2TK C01 C01 C 0 1 Y N N 4.762 19.385 46.279 1.659 -1.317 -1.342 C01 2TK 1 2TK C02 C02 C 0 1 Y N N 5.427 20.579 46.573 0.296 -1.089 -1.395 C02 2TK 2 2TK C03 C03 C 0 1 Y N N 6.422 20.599 47.558 -0.425 -0.927 -0.223 C03 2TK 3 2TK C04 C04 C 0 1 Y N N 6.738 19.430 48.255 0.224 -0.994 1.006 C04 2TK 4 2TK C05 C05 C 0 1 Y N N 6.077 18.224 47.974 1.590 -1.224 1.052 C05 2TK 5 2TK C06 C06 C 0 1 Y N N 5.095 18.220 46.980 2.304 -1.384 -0.121 C06 2TK 6 2TK C07 C07 C 0 1 N N N 4.309 16.937 46.733 3.789 -1.634 -0.068 C07 2TK 7 2TK C08 C08 C 0 1 N N N 4.579 16.130 45.478 4.533 -0.297 -0.100 C08 2TK 8 2TK C09 C09 C 0 1 N N N 6.002 16.005 44.971 6.041 -0.550 -0.047 C09 2TK 9 2TK C10 C10 C 0 1 N N N 6.322 14.705 44.238 6.784 0.787 -0.078 C10 2TK 10 2TK C11 C11 C 0 1 N N N 6.876 14.825 42.828 8.292 0.533 -0.025 C11 2TK 11 2TK C12 C12 C 0 1 N N N 5.887 14.585 41.689 9.035 1.870 -0.056 C12 2TK 12 2TK O13 O13 O 0 1 N N N 7.733 19.502 49.214 -0.479 -0.835 2.158 O13 2TK 13 2TK O14 O14 O 0 1 N N N 7.061 21.812 47.867 -1.765 -0.702 -0.274 O14 2TK 14 2TK C15 C15 C 0 1 Y N N 8.328 21.945 47.273 -2.202 0.579 -0.149 C15 2TK 15 2TK C16 C16 C 0 1 Y N N 9.082 23.079 47.554 -3.563 0.845 -0.072 C16 2TK 16 2TK C17 C17 C 0 1 Y N N 10.349 23.281 47.013 -4.004 2.148 0.056 C17 2TK 17 2TK C18 C18 C 0 1 Y N N 10.870 22.316 46.146 -3.092 3.187 0.105 C18 2TK 18 2TK C19 C19 C 0 1 Y N N 10.122 21.175 45.842 -1.737 2.924 0.028 C19 2TK 19 2TK C20 C20 C 0 1 Y N N 8.857 20.988 46.413 -1.290 1.622 -0.093 C20 2TK 20 2TK BR1 BR21 BR 0 0 N N N 8.325 24.382 48.735 -4.811 -0.574 -0.141 BR21 2TK 21 2TK H1 H1 H 0 1 N N N 3.997 19.362 45.517 2.219 -1.448 -2.255 H1 2TK 22 2TK H2 H2 H 0 1 N N N 5.174 21.484 46.041 -0.205 -1.037 -2.350 H2 2TK 23 2TK H3 H3 H 0 1 N N N 6.322 17.321 48.513 2.097 -1.276 2.004 H3 2TK 24 2TK H4 H4 H 0 1 N N N 3.244 17.212 46.715 4.036 -2.165 0.851 H4 2TK 25 2TK H5 H5 H 0 1 N N N 4.502 16.273 47.589 4.087 -2.236 -0.927 H5 2TK 26 2TK H6 H6 H 0 1 N N N 3.989 16.586 44.670 4.286 0.235 -1.019 H6 2TK 27 2TK H7 H7 H 0 1 N N N 4.215 15.110 45.667 4.235 0.305 0.759 H7 2TK 28 2TK H8 H8 H 0 1 N N N 6.679 16.083 45.835 6.288 -1.082 0.873 H8 2TK 29 2TK H9 H9 H 0 1 N N N 6.191 16.840 44.280 6.339 -1.152 -0.905 H9 2TK 30 2TK H10 H10 H 0 1 N N N 5.393 14.119 44.180 6.537 1.318 -0.997 H10 2TK 31 2TK H11 H11 H 0 1 N N N 7.063 14.159 44.840 6.486 1.388 0.781 H11 2TK 32 2TK H12 H12 H 0 1 N N N 7.690 14.093 42.725 8.539 0.002 0.894 H12 2TK 33 2TK H13 H13 H 0 1 N N N 7.280 15.842 42.712 8.590 -0.068 -0.884 H13 2TK 34 2TK H14 H14 H 0 1 N N N 6.403 14.699 40.724 10.109 1.690 -0.018 H14 2TK 35 2TK H15 H15 H 0 1 N N N 5.478 13.567 41.767 8.788 2.402 -0.975 H15 2TK 36 2TK H16 H16 H 0 1 N N N 5.068 15.316 41.755 8.737 2.472 0.802 H16 2TK 37 2TK H17 H17 H 0 1 N N N 7.852 18.648 49.613 -0.830 -1.660 2.522 H17 2TK 38 2TK H18 H18 H 0 1 N N N 10.918 24.166 47.258 -5.062 2.356 0.116 H18 2TK 39 2TK H19 H19 H 0 1 N N N 11.849 22.452 45.712 -3.439 4.205 0.205 H19 2TK 40 2TK H20 H20 H 0 1 N N N 10.521 20.435 45.164 -1.027 3.737 0.067 H20 2TK 41 2TK H21 H21 H 0 1 N N N 8.290 20.098 46.185 -0.231 1.418 -0.153 H21 2TK 42 # 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 2TK C12 C11 SING N N 1 2TK C11 C10 SING N N 2 2TK C10 C09 SING N N 3 2TK C09 C08 SING N N 4 2TK C08 C07 SING N N 5 2TK C19 C18 DOUB Y N 6 2TK C19 C20 SING Y N 7 2TK C18 C17 SING Y N 8 2TK C01 C02 DOUB Y N 9 2TK C01 C06 SING Y N 10 2TK C20 C15 DOUB Y N 11 2TK C02 C03 SING Y N 12 2TK C07 C06 SING N N 13 2TK C06 C05 DOUB Y N 14 2TK C17 C16 DOUB Y N 15 2TK C15 C16 SING Y N 16 2TK C15 O14 SING N N 17 2TK C16 BR1 SING N N 18 2TK C03 O14 SING N N 19 2TK C03 C04 DOUB Y N 20 2TK C05 C04 SING Y N 21 2TK C04 O13 SING N N 22 2TK C01 H1 SING N N 23 2TK C02 H2 SING N N 24 2TK C05 H3 SING N N 25 2TK C07 H4 SING N N 26 2TK C07 H5 SING N N 27 2TK C08 H6 SING N N 28 2TK C08 H7 SING N N 29 2TK C09 H8 SING N N 30 2TK C09 H9 SING N N 31 2TK C10 H10 SING N N 32 2TK C10 H11 SING N N 33 2TK C11 H12 SING N N 34 2TK C11 H13 SING N N 35 2TK C12 H14 SING N N 36 2TK C12 H15 SING N N 37 2TK C12 H16 SING N N 38 2TK O13 H17 SING N N 39 2TK C17 H18 SING N N 40 2TK C18 H19 SING N N 41 2TK C19 H20 SING N N 42 2TK C20 H21 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 2TK SMILES ACDLabs 12.01 "Brc2ccccc2Oc1ccc(cc1O)CCCCCC" 2TK InChI InChI 1.03 "InChI=1S/C18H21BrO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8H2,1H3" 2TK InChIKey InChI 1.03 XMFJZZCTDKMLKQ-UHFFFAOYSA-N 2TK SMILES_CANONICAL CACTVS 3.385 "CCCCCCc1ccc(Oc2ccccc2Br)c(O)c1" 2TK SMILES CACTVS 3.385 "CCCCCCc1ccc(Oc2ccccc2Br)c(O)c1" 2TK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCc1ccc(c(c1)O)Oc2ccccc2Br" 2TK SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCc1ccc(c(c1)O)Oc2ccccc2Br" # 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 2TK "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-bromophenoxy)-5-hexylphenol" 2TK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(2-bromanylphenoxy)-5-hexyl-phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2TK "Create component" 2014-01-29 RCSB 2TK "Initial release" 2014-04-30 RCSB #