data_5K3 # _chem_comp.id 5K3 _chem_comp.name "4-[(3S)-3-hydroxy-3-methoxypropyl]phenol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-21 _chem_comp.pdbx_modified_date 2014-03-28 _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 182.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5K3 _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 4CUQ _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 5K3 O2 O2 O 0 1 N N N 16.018 39.590 30.006 -3.191 1.290 0.452 O2 5K3 1 5K3 C1 C1 C 0 1 N N S 14.900 39.159 29.773 -2.873 -0.082 0.216 C1 5K3 2 5K3 O O O 0 1 N N N 14.715 37.767 29.653 -3.717 -0.596 -0.817 O 5K3 3 5K3 C C C 0 1 N N N 15.930 37.004 29.530 -5.102 -0.637 -0.469 C 5K3 4 5K3 C2 C2 C 0 1 N N N 13.674 39.981 30.167 -1.410 -0.200 -0.215 C2 5K3 5 5K3 C3 C3 C 0 1 N N N 13.950 41.504 30.120 -0.502 0.233 0.938 C3 5K3 6 5K3 C4 C4 C 0 1 Y N N 12.681 42.184 30.607 0.939 0.118 0.513 C4 5K3 7 5K3 C9 C9 C 0 1 Y N N 12.589 42.619 31.915 1.571 1.193 -0.083 C9 5K3 8 5K3 C8 C8 C 0 1 Y N N 11.315 43.291 32.404 2.892 1.090 -0.474 C8 5K3 9 5K3 C7 C7 C 0 1 Y N N 10.259 43.463 31.554 3.585 -0.094 -0.267 C7 5K3 10 5K3 O1 O1 O 0 1 N N N 9.075 44.087 32.010 4.885 -0.199 -0.650 O1 5K3 11 5K3 C6 C6 C 0 1 Y N N 10.363 42.976 30.101 2.949 -1.172 0.332 C6 5K3 12 5K3 C5 C5 C 0 1 Y N N 11.506 42.370 29.656 1.629 -1.062 0.725 C5 5K3 13 5K3 H2 H2 H 0 1 N N N 15.988 40.538 30.059 -3.075 1.860 -0.320 H2 5K3 14 5K3 H1 H1 H 0 1 N N N 14.865 39.392 28.699 -3.029 -0.655 1.130 H1 5K3 15 5K3 H21C H21C H 0 0 N N N 12.853 39.748 29.472 -1.191 -1.234 -0.481 H21C 5K3 16 5K3 H22C H22C H 0 0 N N N 13.377 39.706 31.190 -1.232 0.442 -1.078 H22C 5K3 17 5K3 HC1 HC1 H 0 1 N N N 15.685 35.935 29.442 -5.238 -1.275 0.404 HC1 5K3 18 5K3 HC2 HC2 H 0 1 N N N 16.478 37.329 28.633 -5.450 0.370 -0.241 HC2 5K3 19 5K3 HC3 HC3 H 0 1 N N N 16.556 37.165 30.420 -5.675 -1.038 -1.305 HC3 5K3 20 5K3 H31C H31C H 0 0 N N N 14.794 41.758 30.777 -0.721 1.267 1.204 H31C 5K3 21 5K3 H32C H32C H 0 0 N N N 14.179 41.818 29.091 -0.679 -0.409 1.800 H32C 5K3 22 5K3 H9 H9 H 0 1 N N N 13.421 42.482 32.590 1.032 2.115 -0.244 H9 5K3 23 5K3 H5 H5 H 0 1 N N N 11.575 42.025 28.635 1.134 -1.899 1.195 H5 5K3 24 5K3 H8 H8 H 0 1 N N N 11.245 43.633 33.426 3.386 1.930 -0.940 H8 5K3 25 5K3 HA HA H 0 1 N N N 8.445 44.128 31.300 5.518 0.060 0.033 HA 5K3 26 5K3 H6 H6 H 0 1 N N N 9.530 43.113 29.427 3.486 -2.095 0.493 H6 5K3 27 # 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 5K3 O2 C1 SING N N 1 5K3 C1 O SING N N 2 5K3 C1 C2 SING N N 3 5K3 O C SING N N 4 5K3 C2 C3 SING N N 5 5K3 C3 C4 SING N N 6 5K3 C4 C9 SING Y N 7 5K3 C4 C5 DOUB Y N 8 5K3 C9 C8 DOUB Y N 9 5K3 C8 C7 SING Y N 10 5K3 C7 O1 SING N N 11 5K3 C7 C6 DOUB Y N 12 5K3 C6 C5 SING Y N 13 5K3 O2 H2 SING N N 14 5K3 C1 H1 SING N N 15 5K3 C2 H21C SING N N 16 5K3 C2 H22C SING N N 17 5K3 C HC1 SING N N 18 5K3 C HC2 SING N N 19 5K3 C HC3 SING N N 20 5K3 C3 H31C SING N N 21 5K3 C3 H32C SING N N 22 5K3 C9 H9 SING N N 23 5K3 C5 H5 SING N N 24 5K3 C8 H8 SING N N 25 5K3 O1 HA SING N N 26 5K3 C6 H6 SING N N 27 # 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 5K3 SMILES ACDLabs 12.01 "Oc1ccc(cc1)CCC(O)OC" 5K3 InChI InChI 1.03 "InChI=1S/C10H14O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,10-12H,4,7H2,1H3/t10-/m0/s1" 5K3 InChIKey InChI 1.03 WAQHVLNKHJYPKB-JTQLQIEISA-N 5K3 SMILES_CANONICAL CACTVS 3.385 "CO[C@H](O)CCc1ccc(O)cc1" 5K3 SMILES CACTVS 3.385 "CO[CH](O)CCc1ccc(O)cc1" 5K3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CO[C@@H](CCc1ccc(cc1)O)O" 5K3 SMILES "OpenEye OEToolkits" 1.7.6 "COC(CCc1ccc(cc1)O)O" # 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 5K3 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(3S)-3-hydroxy-3-methoxypropyl]phenol" 5K3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(3S)-3-methoxy-3-oxidanyl-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 5K3 "Create component" 2014-03-21 EBI 5K3 "Initial release" 2014-04-02 RCSB #