data_ODR # _chem_comp.id ODR _chem_comp.name "(1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-13 _chem_comp.pdbx_modified_date 2011-08-05 _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 261.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ODR _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 3SVG _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 ODR CAA CAA C 0 1 N N N 25.655 14.691 1.549 2.333 4.618 -0.627 CAA ODR 1 ODR CAB CAB C 0 1 N N N 27.004 15.063 0.945 1.418 3.404 -0.457 CAB ODR 2 ODR OAC OAC O 0 1 N N N 26.800 15.151 -0.488 2.212 2.229 -0.280 OAC ODR 3 ODR CAD CAD C 0 1 Y N N 27.886 15.539 -1.201 1.549 1.055 -0.114 CAD ODR 4 ODR CAE CAE C 0 1 Y N N 27.636 15.784 -2.536 2.259 -0.124 0.068 CAE ODR 5 ODR CAF CAF C 0 1 Y N N 28.626 16.191 -3.413 1.588 -1.321 0.237 CAF ODR 6 ODR CAG CAG C 0 1 Y N N 29.933 16.341 -2.930 0.208 -1.350 0.226 CAG ODR 7 ODR CAH CAH C 0 1 Y N N 30.211 16.093 -1.566 -0.512 -0.171 0.044 CAH ODR 8 ODR CAI CAI C 0 1 Y N N 29.184 15.705 -0.706 0.163 1.035 -0.121 CAI ODR 9 ODR CAJ CAJ C 0 1 Y N N 31.514 16.349 -1.089 -1.997 -0.201 0.032 CAJ ODR 10 ODR CAK CAK C 0 1 Y N N 31.837 17.240 -0.046 -2.895 0.398 0.959 CAK ODR 11 ODR CAL CAL C 0 1 N N N 30.936 18.050 0.869 -2.532 1.207 2.177 CAL ODR 12 ODR NAM NAM N 0 1 Y N N 33.156 17.337 0.125 -4.093 0.108 0.544 NAM ODR 13 ODR OAN OAN O 0 1 Y N N 33.739 16.515 -0.844 -4.073 -0.557 -0.465 OAN ODR 14 ODR CAO CAO C 0 1 Y N N 32.749 15.933 -1.589 -2.821 -0.803 -0.875 CAO ODR 15 ODR CAP CAP C 0 1 N N N 33.037 14.953 -2.736 -2.407 -1.590 -2.091 CAP ODR 16 ODR CAQ CAQ C 0 1 N N R 28.143 16.427 -4.865 2.366 -2.597 0.434 CAQ ODR 17 ODR OAR OAR O 0 1 N N N 29.019 16.010 -5.892 3.486 -2.345 1.285 OAR ODR 18 ODR CAS CAS C 0 1 N N N 27.823 17.896 -5.047 2.859 -3.108 -0.921 CAS ODR 19 ODR HAA HAA H 0 1 N N N 25.752 14.610 2.642 2.956 4.730 0.261 HAA ODR 20 ODR HAAA HAAA H 0 0 N N N 24.916 15.468 1.303 2.968 4.474 -1.501 HAAA ODR 21 ODR HAAB HAAB H 0 0 N N N 25.323 13.726 1.138 1.727 5.514 -0.761 HAAB ODR 22 ODR HAB HAB H 0 1 N N N 27.353 16.027 1.345 0.782 3.547 0.417 HAB ODR 23 ODR HABA HABA H 0 0 N N N 27.757 14.296 1.181 0.794 3.291 -1.344 HABA ODR 24 ODR HAE HAE H 0 1 N N N 26.631 15.653 -2.910 3.339 -0.106 0.077 HAE ODR 25 ODR HAG HAG H 0 1 N N N 30.726 16.645 -3.598 -0.313 -2.287 0.359 HAG ODR 26 ODR HAI HAI H 0 1 N N N 29.390 15.533 0.340 -0.391 1.951 -0.258 HAI ODR 27 ODR HAL HAL H 0 1 N N N 31.552 18.627 1.575 -2.457 2.260 1.905 HAL ODR 28 ODR HALA HALA H 0 0 N N N 30.326 18.739 0.266 -3.302 1.083 2.938 HALA ODR 29 ODR HALB HALB H 0 0 N N N 30.276 17.371 1.429 -1.575 0.864 2.569 HALB ODR 30 ODR HAP HAP H 0 1 N N N 34.124 14.817 -2.838 -2.294 -2.641 -1.824 HAP ODR 31 ODR HAPA HAPA H 0 0 N N N 32.565 13.984 -2.517 -3.168 -1.492 -2.865 HAPA ODR 32 ODR HAPB HAPB H 0 0 N N N 32.628 15.357 -3.674 -1.457 -1.207 -2.466 HAPB ODR 33 ODR HAQ HAQ H 0 1 N N N 27.257 15.785 -4.976 1.722 -3.347 0.893 HAQ ODR 34 ODR HOAR HOAR H 0 0 N N N 28.629 16.199 -6.737 4.033 -3.124 1.455 HOAR ODR 35 ODR HAS HAS H 0 1 N N N 27.479 18.072 -6.077 3.502 -2.357 -1.380 HAS ODR 36 ODR HASA HASA H 0 0 N N N 27.032 18.189 -4.341 3.421 -4.030 -0.779 HASA ODR 37 ODR HASB HASB H 0 0 N N N 28.726 18.494 -4.855 2.004 -3.299 -1.570 HASB ODR 38 # 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 ODR CAB CAA SING N N 1 ODR CAA HAA SING N N 2 ODR CAA HAAA SING N N 3 ODR CAA HAAB SING N N 4 ODR OAC CAB SING N N 5 ODR CAB HAB SING N N 6 ODR CAB HABA SING N N 7 ODR CAD OAC SING N N 8 ODR CAE CAD DOUB Y N 9 ODR CAD CAI SING Y N 10 ODR CAF CAE SING Y N 11 ODR CAE HAE SING N N 12 ODR CAQ CAF SING N N 13 ODR CAF CAG DOUB Y N 14 ODR CAG CAH SING Y N 15 ODR CAG HAG SING N N 16 ODR CAH CAJ SING N N 17 ODR CAH CAI DOUB Y N 18 ODR CAI HAI SING N N 19 ODR CAO CAJ DOUB Y N 20 ODR CAJ CAK SING Y N 21 ODR CAK NAM DOUB Y N 22 ODR CAK CAL SING N N 23 ODR CAL HAL SING N N 24 ODR CAL HALA SING N N 25 ODR CAL HALB SING N N 26 ODR OAN NAM SING Y N 27 ODR CAO OAN SING Y N 28 ODR CAP CAO SING N N 29 ODR CAP HAP SING N N 30 ODR CAP HAPA SING N N 31 ODR CAP HAPB SING N N 32 ODR OAR CAQ SING N N 33 ODR CAS CAQ SING N N 34 ODR CAQ HAQ SING N N 35 ODR OAR HOAR SING N N 36 ODR CAS HAS SING N N 37 ODR CAS HASA SING N N 38 ODR CAS HASB SING N N 39 # 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 ODR SMILES ACDLabs 12.01 "n2oc(c(c1cc(OCC)cc(c1)C(O)C)c2C)C" ODR InChI InChI 1.03 "InChI=1S/C15H19NO3/c1-5-18-14-7-12(10(3)17)6-13(8-14)15-9(2)16-19-11(15)4/h6-8,10,17H,5H2,1-4H3/t10-/m1/s1" ODR InChIKey InChI 1.03 AONNGYBECNOVTK-SNVBAGLBSA-N ODR SMILES_CANONICAL CACTVS 3.370 "CCOc1cc(cc(c1)c2c(C)onc2C)[C@@H](C)O" ODR SMILES CACTVS 3.370 "CCOc1cc(cc(c1)c2c(C)onc2C)[CH](C)O" ODR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCOc1cc(cc(c1)[C@@H](C)O)c2c(noc2C)C" ODR SMILES "OpenEye OEToolkits" 1.7.2 "CCOc1cc(cc(c1)C(C)O)c2c(noc2C)C" # 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 ODR "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol" ODR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxy-phenyl]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ODR "Create component" 2011-07-13 RCSB #