data_K0Y # _chem_comp.id K0Y _chem_comp.name "methyl N-(5-methyl-1,2-oxazole-3-carbonyl)glycinate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-25 _chem_comp.pdbx_modified_date 2018-12-14 _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 198.176 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K0Y _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 5QJH _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 K0Y N1 N1 N 0 1 Y N N -16.308 -14.205 -5.038 1.915 1.112 -0.000 N1 K0Y 1 K0Y C4 C1 C 0 1 Y N N -16.857 -13.956 -3.837 1.726 -0.184 -0.000 C4 K0Y 2 K0Y C5 C2 C 0 1 Y N N -16.094 -12.942 -3.158 3.021 -0.773 0.000 C5 K0Y 3 K0Y C6 C3 C 0 1 Y N N -15.100 -12.636 -4.032 3.861 0.288 0.000 C6 K0Y 4 K0Y C7 C4 C 0 1 N N N -13.964 -11.714 -3.983 5.367 0.244 -0.000 C7 K0Y 5 K0Y N N2 N 0 1 N N N -18.729 -15.512 -4.125 -0.727 -0.193 -0.000 N K0Y 6 K0Y C C5 C 0 1 N N N -20.532 -19.975 -3.325 -5.439 0.719 0.000 C K0Y 7 K0Y O O1 O 0 1 N N N -20.077 -18.653 -2.984 -4.410 -0.306 0.000 O K0Y 8 K0Y C1 C6 C 0 1 N N N -19.832 -17.703 -3.962 -3.134 0.111 -0.000 C1 K0Y 9 K0Y C2 C7 C 0 1 N N N -19.948 -16.223 -3.652 -2.013 -0.895 0.000 C2 K0Y 10 K0Y C3 C8 C 0 1 N N N -18.049 -14.611 -3.301 0.424 -0.895 -0.000 C3 K0Y 11 K0Y O1 O2 O 0 1 N N N -19.519 -18.128 -5.064 -2.885 1.293 -0.000 O1 K0Y 12 K0Y O2 O3 O 0 1 N N N -18.395 -14.352 -2.170 0.395 -2.110 0.000 O2 K0Y 13 K0Y O3 O4 O 0 1 Y N N -15.238 -13.401 -5.167 3.093 1.386 0.000 O3 K0Y 14 K0Y H1 H1 H 0 1 N N N -16.271 -12.521 -2.179 3.275 -1.822 0.000 H1 K0Y 15 K0Y H2 H2 H 0 1 N N N -13.384 -11.796 -4.914 5.730 0.234 -1.028 H2 K0Y 16 K0Y H3 H3 H 0 1 N N N -14.333 -10.684 -3.871 5.757 1.122 0.514 H3 K0Y 17 K0Y H4 H4 H 0 1 N N N -13.322 -11.969 -3.127 5.704 -0.657 0.513 H4 K0Y 18 K0Y H5 H5 H 0 1 N N N -18.390 -15.682 -5.050 -0.704 0.776 -0.000 H5 K0Y 19 K0Y H6 H6 H 0 1 N N N -20.664 -20.566 -2.407 -5.333 1.340 0.890 H6 K0Y 20 K0Y H7 H7 H 0 1 N N N -21.492 -19.906 -3.858 -5.333 1.339 -0.890 H7 K0Y 21 K0Y H8 H8 H 0 1 N N N -19.788 -20.463 -3.972 -6.422 0.248 0.000 H8 K0Y 22 K0Y H9 H9 H 0 1 N N N -20.053 -16.085 -2.566 -2.086 -1.520 -0.890 H9 K0Y 23 K0Y H10 H10 H 0 1 N N N -20.832 -15.811 -4.161 -2.085 -1.520 0.890 H10 K0Y 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 K0Y O3 N1 SING Y N 1 K0Y O3 C6 SING Y N 2 K0Y O1 C1 DOUB N N 3 K0Y N1 C4 DOUB Y N 4 K0Y N C2 SING N N 5 K0Y N C3 SING N N 6 K0Y C6 C7 SING N N 7 K0Y C6 C5 DOUB Y N 8 K0Y C1 C2 SING N N 9 K0Y C1 O SING N N 10 K0Y C4 C3 SING N N 11 K0Y C4 C5 SING Y N 12 K0Y C O SING N N 13 K0Y C3 O2 DOUB N N 14 K0Y C5 H1 SING N N 15 K0Y C7 H2 SING N N 16 K0Y C7 H3 SING N N 17 K0Y C7 H4 SING N N 18 K0Y N H5 SING N N 19 K0Y C H6 SING N N 20 K0Y C H7 SING N N 21 K0Y C H8 SING N N 22 K0Y C2 H9 SING N N 23 K0Y C2 H10 SING N N 24 # 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 K0Y SMILES ACDLabs 12.01 "n1c(C(NCC(OC)=O)=O)cc(C)o1" K0Y InChI InChI 1.03 "InChI=1S/C8H10N2O4/c1-5-3-6(10-14-5)8(12)9-4-7(11)13-2/h3H,4H2,1-2H3,(H,9,12)" K0Y InChIKey InChI 1.03 FPAQMEYCJIMDCC-UHFFFAOYSA-N K0Y SMILES_CANONICAL CACTVS 3.385 "COC(=O)CNC(=O)c1cc(C)on1" K0Y SMILES CACTVS 3.385 "COC(=O)CNC(=O)c1cc(C)on1" K0Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)C(=O)NCC(=O)OC" K0Y SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)C(=O)NCC(=O)OC" # 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 K0Y "SYSTEMATIC NAME" ACDLabs 12.01 "methyl N-(5-methyl-1,2-oxazole-3-carbonyl)glycinate" K0Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl 2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K0Y "Create component" 2018-10-25 RCSB K0Y "Initial release" 2018-12-19 RCSB #