data_MOK # _chem_comp.id MOK _chem_comp.name "5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-28 _chem_comp.pdbx_modified_date 2013-01-25 _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 203.194 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MOK _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 3VQD _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 MOK C1 C1 C 0 1 N N N 2.934 20.478 9.464 3.836 0.493 -0.000 C1 MOK 1 MOK C2 C2 C 0 1 Y N N 4.200 21.158 9.895 2.368 0.826 -0.071 C2 MOK 2 MOK C3 C3 C 0 1 Y N N 5.503 20.699 9.530 1.321 -0.055 0.042 C3 MOK 3 MOK C4 C4 C 0 1 N N N 5.751 19.498 8.698 1.363 -1.510 0.255 C4 MOK 4 MOK O5 O5 O 0 1 N N N 6.531 18.592 9.126 1.400 -2.345 -0.803 O5 MOK 5 MOK O6 O6 O 0 1 N N N 5.130 19.404 7.610 1.366 -1.959 1.384 O6 MOK 6 MOK C7 C7 C 0 1 Y N N 6.420 21.617 10.197 0.139 0.821 -0.103 C7 MOK 7 MOK N8 N8 N 0 1 Y N N 5.651 22.526 10.823 0.625 2.025 -0.271 N8 MOK 8 MOK O9 O9 O 0 1 Y N N 4.369 22.227 10.641 1.831 2.034 -0.249 O9 MOK 9 MOK C10 C10 C 0 1 Y N N 7.892 21.660 10.101 -1.289 0.423 -0.067 C10 MOK 10 MOK C11 C11 C 0 1 Y N N 8.492 21.100 8.967 -1.686 -0.808 -0.588 C11 MOK 11 MOK C12 C12 C 0 1 Y N N 9.875 21.158 8.783 -3.016 -1.174 -0.551 C12 MOK 12 MOK C13 C13 C 0 1 Y N N 10.596 21.837 9.759 -3.955 -0.322 0.001 C13 MOK 13 MOK C14 C14 C 0 1 Y N N 9.995 22.420 10.886 -3.568 0.901 0.519 C14 MOK 14 MOK C15 C15 C 0 1 Y N N 8.624 22.373 11.060 -2.239 1.275 0.493 C15 MOK 15 MOK H1 H1 H 0 1 N N N 2.069 21.018 9.876 4.421 1.405 -0.119 H1 MOK 16 MOK H2 H2 H 0 1 N N N 2.875 20.475 8.366 4.060 0.041 0.966 H2 MOK 17 MOK H3 H3 H 0 1 N N N 2.930 19.442 9.834 4.089 -0.207 -0.797 H3 MOK 18 MOK H4 H4 H 0 1 N N N 6.554 17.874 8.505 1.428 -3.293 -0.613 H4 MOK 19 MOK H5 H5 H 0 1 N N N 7.876 20.616 8.223 -0.953 -1.473 -1.020 H5 MOK 20 MOK H6 H6 H 0 1 N N N 10.357 20.702 7.931 -3.324 -2.127 -0.955 H6 MOK 21 MOK H7 H7 H 0 1 N N N 11.667 21.920 9.645 -4.995 -0.612 0.027 H7 MOK 22 MOK H8 H8 H 0 1 N N N 10.610 22.911 11.625 -4.306 1.562 0.949 H8 MOK 23 MOK H9 H9 H 0 1 N N N 8.141 22.861 11.894 -1.937 2.227 0.902 H9 MOK 24 # 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 MOK O6 C4 DOUB N N 1 MOK C4 O5 SING N N 2 MOK C4 C3 SING N N 3 MOK C12 C11 DOUB Y N 4 MOK C12 C13 SING Y N 5 MOK C11 C10 SING Y N 6 MOK C1 C2 SING N N 7 MOK C3 C2 DOUB Y N 8 MOK C3 C7 SING Y N 9 MOK C13 C14 DOUB Y N 10 MOK C2 O9 SING Y N 11 MOK C10 C7 SING N N 12 MOK C10 C15 DOUB Y N 13 MOK C7 N8 DOUB Y N 14 MOK O9 N8 SING Y N 15 MOK C14 C15 SING Y N 16 MOK C1 H1 SING N N 17 MOK C1 H2 SING N N 18 MOK C1 H3 SING N N 19 MOK O5 H4 SING N N 20 MOK C11 H5 SING N N 21 MOK C12 H6 SING N N 22 MOK C13 H7 SING N N 23 MOK C14 H8 SING N N 24 MOK C15 H9 SING N N 25 # 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 MOK SMILES ACDLabs 12.01 "O=C(O)c2c(onc2c1ccccc1)C" MOK InChI InChI 1.03 "InChI=1S/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)" MOK InChIKey InChI 1.03 PENHKTNQUJMHIR-UHFFFAOYSA-N MOK SMILES_CANONICAL CACTVS 3.370 "Cc1onc(c2ccccc2)c1C(O)=O" MOK SMILES CACTVS 3.370 "Cc1onc(c2ccccc2)c1C(O)=O" MOK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(no1)c2ccccc2)C(=O)O" MOK SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(no1)c2ccccc2)C(=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 MOK "SYSTEMATIC NAME" ACDLabs 12.01 "5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid" MOK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MOK "Create component" 2012-03-28 PDBJ MOK "Initial release" 2013-01-25 RCSB #