data_5PP # _chem_comp.id 5PP _chem_comp.name 5-PENTYL-2-PHENOXYPHENOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-10-05 _chem_comp.pdbx_modified_date 2011-06-04 _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 256.339 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5PP _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 2B36 _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 5PP O17 O17 O 0 1 N N N 14.183 9.672 9.768 -0.638 3.232 -0.714 O17 5PP 1 5PP C6 C6 C 0 1 Y N N 14.199 10.975 9.600 -0.296 2.022 -0.197 C6 5PP 2 5PP C5 C5 C 0 1 Y N N 15.242 11.649 10.342 -1.260 1.030 -0.046 C5 5PP 3 5PP O7 O7 O 0 1 N N N 16.189 10.818 10.895 -2.547 1.269 -0.415 O7 5PP 4 5PP C8 C8 C 0 1 Y N N 17.528 10.951 10.585 -3.221 0.097 -0.271 C8 5PP 5 5PP C13 C13 C 0 1 Y N N 17.931 10.846 9.244 -3.895 -0.177 0.910 C13 5PP 6 5PP C12 C12 C 0 1 Y N N 19.278 10.692 8.937 -4.579 -1.368 1.053 C12 5PP 7 5PP C11 C11 C 0 1 Y N N 20.219 10.600 9.964 -4.593 -2.287 0.021 C11 5PP 8 5PP C10 C10 C 0 1 Y N N 19.820 10.665 11.293 -3.921 -2.017 -1.158 C10 5PP 9 5PP C9 C9 C 0 1 Y N N 18.472 10.804 11.602 -3.240 -0.825 -1.308 C9 5PP 10 5PP C4 C4 C 0 1 Y N N 15.095 13.001 10.658 -0.906 -0.202 0.482 C4 5PP 11 5PP C3 C3 C 0 1 Y N N 14.001 13.719 10.161 0.402 -0.443 0.857 C3 5PP 12 5PP C2 C2 C 0 1 Y N N 13.062 13.076 9.353 1.360 0.543 0.706 C2 5PP 13 5PP C1 C1 C 0 1 Y N N 13.089 11.703 9.167 1.013 1.775 0.186 C1 5PP 14 5PP C14 C14 C 0 1 N N N 11.862 13.873 8.869 2.785 0.275 1.117 C14 5PP 15 5PP C15 C15 C 0 1 N N N 11.999 14.110 7.345 3.558 -0.301 -0.071 C15 5PP 16 5PP C16 C16 C 0 1 N N N 12.248 15.542 6.887 5.005 -0.574 0.345 C16 5PP 17 5PP C17 C17 C 0 1 N N N 13.185 15.591 5.660 5.778 -1.150 -0.843 C17 5PP 18 5PP C18 C18 C 0 1 N N N 14.692 15.890 5.894 7.225 -1.422 -0.426 C18 5PP 19 5PP H17 H17 H 0 1 N N N 14.179 9.243 8.920 -0.895 3.792 0.031 H17 5PP 20 5PP H13 H13 H 0 1 N N N 17.196 10.885 8.453 -3.884 0.541 1.718 H13 5PP 21 5PP H12 H12 H 0 1 N N N 19.596 10.644 7.906 -5.104 -1.582 1.973 H12 5PP 22 5PP H11 H11 H 0 1 N N N 21.265 10.477 9.724 -5.128 -3.218 0.135 H11 5PP 23 5PP H10 H10 H 0 1 N N N 20.554 10.608 12.083 -3.933 -2.737 -1.962 H10 5PP 24 5PP H9 H9 H 0 1 N N N 18.154 10.798 12.634 -2.716 -0.614 -2.229 H9 5PP 25 5PP H4 H4 H 0 1 N N N 15.824 13.492 11.285 -1.653 -0.973 0.600 H4 5PP 26 5PP H3 H3 H 0 1 N N N 13.884 14.765 10.402 0.677 -1.403 1.268 H3 5PP 27 5PP H1 H1 H 0 1 N N N 12.259 11.201 8.692 1.763 2.544 0.070 H1 5PP 28 5PP H141 1H14 H 0 0 N N N 11.820 14.839 9.394 2.798 -0.440 1.940 H141 5PP 29 5PP H142 2H14 H 0 0 N N N 10.938 13.313 9.075 3.252 1.206 1.437 H142 5PP 30 5PP H151 1H15 H 0 0 N N N 11.023 13.835 6.920 3.546 0.413 -0.894 H151 5PP 31 5PP H152 2H15 H 0 0 N N N 12.853 13.508 7.001 3.091 -1.233 -0.391 H152 5PP 32 5PP H161 1H16 H 0 0 N N N 12.729 16.090 7.711 5.018 -1.288 1.168 H161 5PP 33 5PP H162 2H16 H 0 0 N N N 11.285 15.999 6.616 5.472 0.358 0.666 H162 5PP 34 5PP H171 1H17 H 0 0 N N N 12.822 16.445 5.069 5.765 -0.435 -1.665 H171 5PP 35 5PP H172 2H17 H 0 0 N N N 13.131 14.601 5.183 5.311 -2.081 -1.163 H172 5PP 36 5PP H181 1H18 H 0 0 N N N 15.139 15.079 6.488 7.692 -0.491 -0.106 H181 5PP 37 5PP H182 2H18 H 0 0 N N N 14.797 16.842 6.435 7.238 -2.137 0.397 H182 5PP 38 5PP H183 3H18 H 0 0 N N N 15.207 15.961 4.925 7.776 -1.832 -1.272 H183 5PP 39 # 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 5PP O17 C6 SING N N 1 5PP O17 H17 SING N N 2 5PP C6 C5 DOUB Y N 3 5PP C6 C1 SING Y N 4 5PP C5 O7 SING N N 5 5PP C5 C4 SING Y N 6 5PP O7 C8 SING N N 7 5PP C8 C13 SING Y N 8 5PP C8 C9 DOUB Y N 9 5PP C13 C12 DOUB Y N 10 5PP C13 H13 SING N N 11 5PP C12 C11 SING Y N 12 5PP C12 H12 SING N N 13 5PP C11 C10 DOUB Y N 14 5PP C11 H11 SING N N 15 5PP C10 C9 SING Y N 16 5PP C10 H10 SING N N 17 5PP C9 H9 SING N N 18 5PP C4 C3 DOUB Y N 19 5PP C4 H4 SING N N 20 5PP C3 C2 SING Y N 21 5PP C3 H3 SING N N 22 5PP C2 C1 DOUB Y N 23 5PP C2 C14 SING N N 24 5PP C1 H1 SING N N 25 5PP C14 C15 SING N N 26 5PP C14 H141 SING N N 27 5PP C14 H142 SING N N 28 5PP C15 C16 SING N N 29 5PP C15 H151 SING N N 30 5PP C15 H152 SING N N 31 5PP C16 C17 SING N N 32 5PP C16 H161 SING N N 33 5PP C16 H162 SING N N 34 5PP C17 C18 SING N N 35 5PP C17 H171 SING N N 36 5PP C17 H172 SING N N 37 5PP C18 H181 SING N N 38 5PP C18 H182 SING N N 39 5PP C18 H183 SING N N 40 # 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 5PP SMILES ACDLabs 10.04 "O(c1ccccc1)c2ccc(cc2O)CCCCC" 5PP SMILES_CANONICAL CACTVS 3.341 "CCCCCc1ccc(Oc2ccccc2)c(O)c1" 5PP SMILES CACTVS 3.341 "CCCCCc1ccc(Oc2ccccc2)c(O)c1" 5PP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCc1ccc(c(c1)O)Oc2ccccc2" 5PP SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCc1ccc(c(c1)O)Oc2ccccc2" 5PP InChI InChI 1.03 "InChI=1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3" 5PP InChIKey InChI 1.03 OJLYTHOKCYLPMA-UHFFFAOYSA-N # 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 5PP "SYSTEMATIC NAME" ACDLabs 10.04 5-pentyl-2-phenoxyphenol 5PP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-pentyl-2-phenoxy-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 5PP "Create component" 2005-10-05 RCSB 5PP "Modify descriptor" 2011-06-04 RCSB #