data_PFL # _chem_comp.id PFL _chem_comp.name "2,6-BIS(1-METHYLETHYL)PHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2,6-DIISOPROPYLPHENOL; PROPOFOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-08-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 178.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PFL _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 1E7A _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 PFL O1 O1 O 0 1 N N N 9.498 3.652 -12.754 -1.930 0.037 0.000 O1 PFL 1 PFL C1 C1 C 0 1 Y N N 9.985 2.495 -13.407 -0.571 0.011 0.000 C1 PFL 2 PFL C2 C2 C 0 1 Y N N 11.217 1.912 -12.958 0.123 0.003 1.200 C2 PFL 3 PFL C6 C6 C 0 1 Y N N 9.238 1.959 -14.492 0.123 0.003 -1.200 C6 PFL 4 PFL C3 C3 C 0 1 Y N N 11.671 0.748 -13.642 1.504 -0.022 1.198 C3 PFL 5 PFL C7 C7 C 0 1 N N N 11.996 2.525 -11.787 -0.627 0.018 2.507 C7 PFL 6 PFL C4 C4 C 0 1 Y N N 10.954 0.203 -14.706 2.194 -0.036 0.000 C4 PFL 7 PFL C5 C5 C 0 1 Y N N 9.769 0.787 -15.124 1.504 -0.023 -1.198 C5 PFL 8 PFL C10 C10 C 0 1 N N N 7.911 2.608 -14.959 -0.627 0.018 -2.507 C10 PFL 9 PFL C8 C8 C 0 1 N N N 12.793 3.707 -12.254 -0.281 -1.238 3.308 C8 PFL 10 PFL C9 C9 C 0 1 N N N 12.968 1.572 -11.118 -0.233 1.259 3.309 C9 PFL 11 PFL C11 C11 C 0 1 N N N 6.991 1.603 -15.578 -0.232 1.260 -3.308 C11 PFL 12 PFL C12 C12 C 0 1 N N N 8.179 3.710 -15.938 -0.281 -1.237 -3.308 C12 PFL 13 PFL HO1 HO1 H 0 1 N N N 8.682 4.037 -13.051 -2.227 -0.882 -0.004 HO1 PFL 14 PFL HC3 HC3 H 0 1 N N N 12.608 0.252 -13.337 2.046 -0.032 2.132 HC3 PFL 15 PFL HC7 HC7 H 0 1 N N N 11.215 2.807 -11.042 -1.699 0.038 2.309 HC7 PFL 16 PFL HC4 HC4 H 0 1 N N N 11.327 -0.697 -15.221 3.274 -0.056 0.000 HC4 PFL 17 PFL HC5 HC5 H 0 1 N N N 9.242 0.313 -15.969 2.046 -0.033 -2.132 HC5 PFL 18 PFL H10 H10 H 0 1 N N N 7.413 3.027 -14.053 -1.699 0.039 -2.309 H10 PFL 19 PFL H81 1H8 H 0 1 N N N 13.359 4.152 -11.403 -0.824 -1.227 4.253 H81 PFL 20 PFL H82 2H8 H 0 1 N N N 13.461 3.446 -13.107 -0.562 -2.122 2.737 H82 PFL 21 PFL H83 3H8 H 0 1 N N N 12.154 4.461 -12.769 0.790 -1.258 3.506 H83 PFL 22 PFL H91 1H9 H 0 1 N N N 13.534 2.017 -10.267 0.838 1.239 3.506 H91 PFL 23 PFL H92 2H9 H 0 1 N N N 12.442 0.643 -10.793 -0.480 2.154 2.737 H92 PFL 24 PFL H93 3H9 H 0 1 N N N 13.669 1.140 -11.869 -0.776 1.270 4.253 H93 PFL 25 PFL H111 1H11 H 0 0 N N N 6.036 2.070 -15.914 -0.776 1.270 -4.253 H111 PFL 26 PFL H112 2H11 H 0 0 N N N 7.489 1.053 -16.410 -0.479 2.155 -2.737 H112 PFL 27 PFL H113 3H11 H 0 0 N N N 6.804 0.745 -14.890 0.839 1.239 -3.506 H113 PFL 28 PFL H121 1H12 H 0 0 N N N 7.224 4.177 -16.274 0.790 -1.258 -3.506 H121 PFL 29 PFL H122 2H12 H 0 0 N N N 8.887 4.466 -15.526 -0.563 -2.122 -2.737 H122 PFL 30 PFL H123 3H12 H 0 0 N N N 8.793 3.358 -16.799 -0.825 -1.227 -4.253 H123 PFL 31 # # 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 PFL O1 C1 SING N N 1 PFL O1 HO1 SING N N 2 PFL C1 C2 DOUB Y N 3 PFL C1 C6 SING Y N 4 PFL C2 C3 SING Y N 5 PFL C2 C7 SING N N 6 PFL C6 C5 DOUB Y N 7 PFL C6 C10 SING N N 8 PFL C3 C4 DOUB Y N 9 PFL C3 HC3 SING N N 10 PFL C7 C8 SING N N 11 PFL C7 C9 SING N N 12 PFL C7 HC7 SING N N 13 PFL C4 C5 SING Y N 14 PFL C4 HC4 SING N N 15 PFL C5 HC5 SING N N 16 PFL C10 C11 SING N N 17 PFL C10 C12 SING N N 18 PFL C10 H10 SING N N 19 PFL C8 H81 SING N N 20 PFL C8 H82 SING N N 21 PFL C8 H83 SING N N 22 PFL C9 H91 SING N N 23 PFL C9 H92 SING N N 24 PFL C9 H93 SING N N 25 PFL C11 H111 SING N N 26 PFL C11 H112 SING N N 27 PFL C11 H113 SING N N 28 PFL C12 H121 SING N N 29 PFL C12 H122 SING N N 30 PFL C12 H123 SING N N 31 # # 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 PFL SMILES ACDLabs 10.04 "Oc1c(cccc1C(C)C)C(C)C" PFL SMILES_CANONICAL CACTVS 3.341 "CC(C)c1cccc(C(C)C)c1O" PFL SMILES CACTVS 3.341 "CC(C)c1cccc(C(C)C)c1O" PFL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)c1cccc(c1O)C(C)C" PFL SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)c1cccc(c1O)C(C)C" PFL InChI InChI 1.03 "InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3" PFL InChIKey InChI 1.03 OLBCVFGFOZPWHH-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 PFL "SYSTEMATIC NAME" ACDLabs 10.04 "2,6-bis(1-methylethyl)phenol" PFL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,6-di(propan-2-yl)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 PFL "Create component" 2000-08-29 EBI PFL "Modify descriptor" 2011-06-04 RCSB PFL "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 PFL "2,6-DIISOPROPYLPHENOL" ? ? 2 PFL PROPOFOL ? ? ##