data_A9O # _chem_comp.id A9O _chem_comp.name 5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-26 _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 187.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A9O _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 4A9O _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 A9O C5 C5 C 0 1 N N N 0.068 10.391 22.215 0.874 2.895 -0.121 C5 A9O 1 A9O C4 C4 C 0 1 Y N N -0.031 8.920 22.457 1.397 1.489 0.026 C4 A9O 2 A9O N N N 0 1 Y N N -0.757 8.493 23.455 2.643 1.125 0.107 N A9O 3 A9O O O O 0 1 Y N N -0.661 7.070 23.423 2.756 -0.073 0.220 O A9O 4 A9O C6 C6 C 0 1 Y N N 0.553 7.849 21.752 0.626 0.296 0.110 C6 A9O 5 A9O C3 C3 C 0 1 Y N N 0.137 6.732 22.391 1.566 -0.688 0.230 C3 A9O 6 A9O C2 C2 C 0 1 N N N 0.366 5.272 22.192 1.314 -2.169 0.355 C2 A9O 7 A9O C1 C1 C 0 1 N N N -0.405 4.402 23.154 1.285 -2.800 -1.038 C1 A9O 8 A9O C7 C7 C 0 1 Y N N 1.445 7.902 20.556 -0.851 0.154 0.074 C7 A9O 9 A9O C12 C12 C 0 1 Y N N 2.690 7.275 20.565 -1.558 0.491 -1.078 C12 A9O 10 A9O C11 C11 C 0 1 Y N N 3.451 7.181 19.399 -2.931 0.357 -1.106 C11 A9O 11 A9O C10 C10 C 0 1 Y N N 2.968 7.717 18.209 -3.606 -0.111 0.007 C10 A9O 12 A9O C9 C9 C 0 1 Y N N 1.727 8.346 18.192 -2.909 -0.447 1.154 C9 A9O 13 A9O C8 C8 C 0 1 Y N N 0.968 8.438 19.359 -1.535 -0.323 1.191 C8 A9O 14 A9O H51C H51C H 0 0 N N N -0.528 10.928 22.968 0.787 3.141 -1.179 H51C A9O 15 A9O H52C H52C H 0 0 N N N 1.120 10.705 22.288 -0.105 2.969 0.352 H52C A9O 16 A9O H53C H53C H 0 0 N N N -0.315 10.624 21.210 1.563 3.590 0.359 H53C A9O 17 A9O H21C H21C H 0 0 N N N 0.064 5.009 21.167 2.111 -2.625 0.944 H21C A9O 18 A9O H22C H22C H 0 0 N N N 1.439 5.068 22.322 0.357 -2.334 0.849 H22C A9O 19 A9O H11C H11C H 0 0 N N N -0.187 3.344 22.948 2.242 -2.635 -1.533 H11C A9O 20 A9O H12C H12C H 0 0 N N N -0.108 4.643 24.185 1.103 -3.871 -0.948 H12C A9O 21 A9O H13C H13C H 0 0 N N N -1.483 4.585 23.031 0.488 -2.345 -1.627 H13C A9O 22 A9O H12 H12 H 0 1 N N N 3.070 6.857 21.485 -1.032 0.857 -1.947 H12 A9O 23 A9O H8 H8 H 0 1 N N N 0.005 8.927 19.336 -0.992 -0.590 2.085 H8 A9O 24 A9O H11 H11 H 0 1 N N N 4.414 6.693 19.420 -3.480 0.618 -1.999 H11 A9O 25 A9O H10 H10 H 0 1 N N N 3.553 7.645 17.304 -4.681 -0.213 -0.019 H10 A9O 26 A9O H9 H9 H 0 1 N N N 1.349 8.765 17.271 -3.441 -0.812 2.020 H9 A9O 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 A9O C5 C4 SING N N 1 A9O C4 N DOUB Y N 2 A9O C4 C6 SING Y N 3 A9O N O SING Y N 4 A9O O C3 SING Y N 5 A9O C6 C3 DOUB Y N 6 A9O C6 C7 SING N N 7 A9O C3 C2 SING N N 8 A9O C2 C1 SING N N 9 A9O C7 C12 SING Y N 10 A9O C7 C8 DOUB Y N 11 A9O C12 C11 DOUB Y N 12 A9O C11 C10 SING Y N 13 A9O C10 C9 DOUB Y N 14 A9O C9 C8 SING Y N 15 A9O C5 H51C SING N N 16 A9O C5 H52C SING N N 17 A9O C5 H53C SING N N 18 A9O C2 H21C SING N N 19 A9O C2 H22C SING N N 20 A9O C1 H11C SING N N 21 A9O C1 H12C SING N N 22 A9O C1 H13C SING N N 23 A9O C12 H12 SING N N 24 A9O C8 H8 SING N N 25 A9O C11 H11 SING N N 26 A9O C10 H10 SING N N 27 A9O C9 H9 SING N N 28 # 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 A9O SMILES ACDLabs 12.01 "n2oc(c(c1ccccc1)c2C)CC" A9O InChI InChI 1.03 "InChI=1S/C12H13NO/c1-3-11-12(9(2)13-14-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3" A9O InChIKey InChI 1.03 RWCFZRPXMBQSOA-UHFFFAOYSA-N A9O SMILES_CANONICAL CACTVS 3.385 "CCc1onc(C)c1c2ccccc2" A9O SMILES CACTVS 3.385 "CCc1onc(C)c1c2ccccc2" A9O SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCc1c(c(no1)C)c2ccccc2" A9O SMILES "OpenEye OEToolkits" 1.9.2 "CCc1c(c(no1)C)c2ccccc2" # 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 A9O "SYSTEMATIC NAME" ACDLabs 12.01 5-ethyl-3-methyl-4-phenyl-1,2-oxazole A9O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 5-ethyl-3-methyl-4-phenyl-1,2-oxazole # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A9O "Create component" 2011-11-26 EBI A9O "Modify descriptor" 2014-09-05 RCSB #