data_PV4 # _chem_comp.id PV4 _chem_comp.name 2-phenoxy-5-propyl-phenol _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-15 _chem_comp.pdbx_modified_date 2014-09-05 _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 228.286 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PV4 _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 4BNF _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 PV4 O17 O17 O 0 1 N N N 35.325 -26.087 11.524 -0.657 2.987 0.343 O17 PV4 1 PV4 C6 C6 C 0 1 Y N N 36.451 -26.717 11.076 -0.872 1.674 0.061 C6 PV4 2 PV4 C5 C5 C 0 1 Y N N 37.689 -26.580 11.710 0.200 0.789 0.000 C5 PV4 3 PV4 O7 O7 O 0 1 N N N 37.804 -25.791 12.818 1.465 1.234 0.224 O7 PV4 4 PV4 C8 C8 C 0 1 Y N N 37.373 -26.338 13.997 2.482 0.336 0.144 C8 PV4 5 PV4 C13 C13 C 0 1 Y N N 37.171 -25.509 15.101 3.124 0.119 -1.067 C13 PV4 6 PV4 C12 C12 C 0 1 Y N N 36.729 -26.028 16.316 4.157 -0.795 -1.145 C12 PV4 7 PV4 C11 C11 C 0 1 Y N N 36.467 -27.388 16.436 4.551 -1.493 -0.019 C11 PV4 8 PV4 C10 C10 C 0 1 Y N N 36.654 -28.218 15.336 3.914 -1.278 1.189 C10 PV4 9 PV4 C9 C9 C 0 1 Y N N 37.124 -27.702 14.129 2.883 -0.362 1.274 C9 PV4 10 PV4 C4 C4 C 0 1 Y N N 38.813 -27.211 11.179 -0.024 -0.548 -0.288 C4 PV4 11 PV4 C3 C3 C 0 1 Y N N 38.719 -28.050 10.071 -1.311 -0.999 -0.515 C3 PV4 12 PV4 C2 C2 C 0 1 Y N N 37.484 -28.184 9.448 -2.376 -0.120 -0.455 C2 PV4 13 PV4 C1 C1 C 0 1 Y N N 36.365 -27.544 9.962 -2.160 1.214 -0.162 C1 PV4 14 PV4 C14 C14 C 0 1 N N N 37.275 -29.087 8.255 -3.777 -0.618 -0.703 C14 PV4 15 PV4 C15 C15 C 0 1 N N N 36.696 -30.390 8.812 -4.401 -1.065 0.620 C15 PV4 16 PV4 C16 C16 C 0 1 N N N 37.372 -31.591 8.154 -5.823 -1.570 0.368 C16 PV4 17 PV4 H17 H17 H 0 1 N N N 34.593 -26.307 10.960 -0.503 3.537 -0.437 H17 PV4 18 PV4 H1 H1 H 0 1 N N N 35.407 -27.692 9.486 -2.994 1.898 -0.112 H1 PV4 19 PV4 H4 H4 H 0 1 N N N 39.777 -27.046 11.636 0.806 -1.237 -0.336 H4 PV4 20 PV4 H13 H13 H 0 1 N N N 37.360 -24.449 15.012 2.815 0.663 -1.947 H13 PV4 21 PV4 H9 H9 H 0 1 N N N 37.296 -28.363 13.292 2.388 -0.191 2.219 H9 PV4 22 PV4 H12 H12 H 0 1 N N N 36.590 -25.374 17.164 4.657 -0.964 -2.088 H12 PV4 23 PV4 H11 H11 H 0 1 N N N 36.122 -27.796 17.374 5.359 -2.207 -0.083 H11 PV4 24 PV4 H10 H10 H 0 1 N N N 36.433 -29.272 15.417 4.223 -1.825 2.067 H10 PV4 25 PV4 H3 H3 H 0 1 N N N 39.584 -28.583 9.705 -1.485 -2.041 -0.740 H3 PV4 26 PV4 H141 H141 H 0 0 N N N 36.571 -28.627 7.546 -4.376 0.184 -1.135 H141 PV4 27 PV4 H142 H142 H 0 0 N N N 38.232 -29.279 7.748 -3.746 -1.461 -1.393 H142 PV4 28 PV4 H151 H151 H 0 0 N N N 36.865 -30.428 9.898 -3.802 -1.866 1.052 H151 PV4 29 PV4 H152 H152 H 0 0 N N N 35.616 -30.424 8.608 -4.432 -0.221 1.310 H152 PV4 30 PV4 H161 H161 H 0 0 N N N 36.948 -32.520 8.562 -6.268 -1.888 1.311 H161 PV4 31 PV4 H162 H162 H 0 0 N N N 37.203 -31.557 7.068 -6.422 -0.768 -0.064 H162 PV4 32 PV4 H163 H163 H 0 0 N N N 38.452 -31.561 8.358 -5.792 -2.413 -0.322 H163 PV4 33 # 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 PV4 O17 C6 SING N N 1 PV4 C6 C5 SING Y N 2 PV4 C6 C1 DOUB Y N 3 PV4 C5 O7 SING N N 4 PV4 C5 C4 DOUB Y N 5 PV4 O7 C8 SING N N 6 PV4 C8 C13 SING Y N 7 PV4 C8 C9 DOUB Y N 8 PV4 C13 C12 DOUB Y N 9 PV4 C12 C11 SING Y N 10 PV4 C11 C10 DOUB Y N 11 PV4 C10 C9 SING Y N 12 PV4 C4 C3 SING Y N 13 PV4 C3 C2 DOUB Y N 14 PV4 C2 C1 SING Y N 15 PV4 C2 C14 SING N N 16 PV4 C14 C15 SING N N 17 PV4 C15 C16 SING N N 18 PV4 O17 H17 SING N N 19 PV4 C1 H1 SING N N 20 PV4 C4 H4 SING N N 21 PV4 C13 H13 SING N N 22 PV4 C9 H9 SING N N 23 PV4 C12 H12 SING N N 24 PV4 C11 H11 SING N N 25 PV4 C10 H10 SING N N 26 PV4 C3 H3 SING N N 27 PV4 C14 H141 SING N N 28 PV4 C14 H142 SING N N 29 PV4 C15 H151 SING N N 30 PV4 C15 H152 SING N N 31 PV4 C16 H161 SING N N 32 PV4 C16 H162 SING N N 33 PV4 C16 H163 SING N N 34 # 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 PV4 SMILES ACDLabs 12.01 "O(c1ccccc1)c2ccc(cc2O)CCC" PV4 InChI InChI 1.03 "InChI=1S/C15H16O2/c1-2-6-12-9-10-15(14(16)11-12)17-13-7-4-3-5-8-13/h3-5,7-11,16H,2,6H2,1H3" PV4 InChIKey InChI 1.03 JOZACDNAOCTHDN-UHFFFAOYSA-N PV4 SMILES_CANONICAL CACTVS 3.385 "CCCc1ccc(Oc2ccccc2)c(O)c1" PV4 SMILES CACTVS 3.385 "CCCc1ccc(Oc2ccccc2)c(O)c1" PV4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCc1ccc(c(c1)O)Oc2ccccc2" PV4 SMILES "OpenEye OEToolkits" 1.9.2 "CCCc1ccc(c(c1)O)Oc2ccccc2" # 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 PV4 "SYSTEMATIC NAME" ACDLabs 12.01 2-phenoxy-5-propylphenol PV4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 2-phenoxy-5-propyl-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 PV4 "Create component" 2013-05-15 EBI PV4 "Initial release" 2013-06-05 RCSB PV4 "Modify descriptor" 2014-09-05 RCSB #