data_DK0 # _chem_comp.id DK0 _chem_comp.name "(2~{R})-1-phenylpropan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-06 _chem_comp.pdbx_modified_date 2020-07-17 _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 136.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DK0 _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 6KHL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 DK0 C14 C1 C 0 1 Y N N -0.870 39.915 -23.031 -2.954 -0.151 -0.326 C14 DK0 1 DK0 C15 C2 C 0 1 Y N N -1.976 39.307 -22.478 -2.372 1.094 -0.474 C15 DK0 2 DK0 C11 C3 C 0 1 Y N N -2.771 41.479 -21.592 -0.326 0.245 0.435 C11 DK0 3 DK0 C13 C4 C 0 1 Y N N -0.641 41.365 -22.877 -2.222 -1.198 0.203 C13 DK0 4 DK0 C12 C5 C 0 1 Y N N -1.529 42.130 -22.138 -0.908 -0.999 0.583 C12 DK0 5 DK0 C2 C6 C 0 1 N N N -5.019 43.574 -22.457 3.472 0.510 0.047 C2 DK0 6 DK0 C02 C7 C 0 1 N N N -3.867 42.237 -20.751 1.106 0.462 0.849 C02 DK0 7 DK0 C04 C8 C 0 1 N N R -5.189 42.589 -21.498 2.030 0.171 -0.336 C04 DK0 8 DK0 C16 C9 C 0 1 Y N N -2.909 40.165 -21.746 -1.058 1.292 -0.094 C16 DK0 9 DK0 O1 O1 O 0 1 N N N -5.978 41.496 -22.039 1.941 -1.212 -0.681 O1 DK0 10 DK0 H1 H1 H 0 1 N N N -0.159 39.321 -23.586 -3.983 -0.305 -0.619 H1 DK0 11 DK0 H2 H2 H 0 1 N N N -2.147 38.245 -22.580 -2.944 1.911 -0.888 H2 DK0 12 DK0 H3 H3 H 0 1 N N N 0.217 41.829 -23.340 -2.677 -2.171 0.319 H3 DK0 13 DK0 H4 H4 H 0 1 N N N -1.333 43.176 -21.957 -0.336 -1.817 0.996 H4 DK0 14 DK0 H5 H5 H 0 1 N N N -4.421 44.396 -22.037 4.130 0.303 -0.798 H5 DK0 15 DK0 H6 H6 H 0 1 N N N -4.499 43.151 -23.329 3.540 1.566 0.310 H6 DK0 16 DK0 H7 H7 H 0 1 N N N -6.002 43.958 -22.767 3.774 -0.097 0.900 H7 DK0 17 DK0 H8 H8 H 0 1 N N N -4.127 41.603 -19.890 1.240 1.495 1.169 H8 DK0 18 DK0 H9 H9 H 0 1 N N N -3.424 43.178 -20.393 1.351 -0.208 1.673 H9 DK0 19 DK0 H10 H10 H 0 1 N N N -5.822 43.038 -20.719 1.728 0.779 -1.189 H10 DK0 20 DK0 H11 H11 H 0 1 N N N -3.773 39.697 -21.298 -0.603 2.265 -0.210 H11 DK0 21 DK0 H12 H12 H 0 1 N N N -6.089 40.826 -21.375 2.501 -1.469 -1.426 H12 DK0 22 # # 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 DK0 C14 C13 DOUB Y N 1 DK0 C14 C15 SING Y N 2 DK0 C13 C12 SING Y N 3 DK0 C15 C16 DOUB Y N 4 DK0 C2 C04 SING N N 5 DK0 C12 C11 DOUB Y N 6 DK0 O1 C04 SING N N 7 DK0 C16 C11 SING Y N 8 DK0 C11 C02 SING N N 9 DK0 C04 C02 SING N N 10 DK0 C14 H1 SING N N 11 DK0 C15 H2 SING N N 12 DK0 C13 H3 SING N N 13 DK0 C12 H4 SING N N 14 DK0 C2 H5 SING N N 15 DK0 C2 H6 SING N N 16 DK0 C2 H7 SING N N 17 DK0 C02 H8 SING N N 18 DK0 C02 H9 SING N N 19 DK0 C04 H10 SING N N 20 DK0 C16 H11 SING N N 21 DK0 O1 H12 SING N N 22 # # 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 DK0 InChI InChI 1.03 "InChI=1S/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m1/s1" DK0 InChIKey InChI 1.03 WYTRYIUQUDTGSX-MRVPVSSYSA-N DK0 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)Cc1ccccc1" DK0 SMILES CACTVS 3.385 "C[CH](O)Cc1ccccc1" DK0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](Cc1ccccc1)O" DK0 SMILES "OpenEye OEToolkits" 2.0.7 "CC(Cc1ccccc1)O" # _pdbx_chem_comp_identifier.comp_id DK0 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R})-1-phenylpropan-2-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DK0 "Create component" 2019-08-06 PDBJ DK0 "Initial release" 2020-07-22 RCSB ##