data_CE2 # _chem_comp.id CE2 _chem_comp.name "3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL)-L-ALANINATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-ATPA; (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYL-ISOXAZOL-4-YL)PROPIONIC ACID" _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2003-01-24 _chem_comp.pdbx_modified_date 2020-05-27 _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 227.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CE2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1NNK _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 CE2 C12 C12 C 0 1 N N N 46.708 12.603 23.067 -0.755 2.122 -0.914 C12 CE2 1 CE2 C7 C7 C 0 1 N N N 46.958 13.882 22.280 -1.843 1.498 -0.038 C7 CE2 2 CE2 C5 C5 C 0 1 Y N N 48.289 14.544 22.500 -1.657 0.003 0.007 C5 CE2 3 CE2 C3 C3 C 0 1 Y N N 48.980 14.976 23.596 -0.532 -0.661 0.358 C3 CE2 4 CE2 C2 C2 C 0 1 Y N N 50.191 15.602 23.088 -0.890 -2.029 0.234 C2 CE2 5 CE2 O4 O4 O -1 1 N N N 51.084 16.169 23.809 -0.098 -3.104 0.478 O4 CE2 6 CE2 N1 N1 N 0 1 Y N N 50.252 15.505 21.749 -2.133 -2.047 -0.168 N1 CE2 7 CE2 O8 O8 O 0 1 Y N N 49.016 14.808 21.358 -2.572 -0.928 -0.299 O8 CE2 8 CE2 C6 C6 C 0 1 N N N 48.777 14.951 25.072 0.792 -0.084 0.788 C6 CE2 9 CE2 C11 C11 C 0 1 N N S 49.654 13.848 25.705 1.729 -0.003 -0.418 C11 CE2 10 CE2 C25 C25 C 0 1 N N N 49.748 14.122 27.218 3.001 0.701 -0.019 C25 CE2 11 CE2 O28 O28 O -1 1 N N N 50.226 15.247 27.541 2.986 1.950 0.235 O28 CE2 12 CE2 O27 O27 O 0 1 N N N 49.394 13.218 28.008 4.093 0.046 0.064 O27 CE2 13 CE2 N24 N24 N 1 1 N N N 49.121 12.470 25.467 2.046 -1.359 -0.884 N24 CE2 14 CE2 C13 C13 C 0 1 N N N 46.733 13.574 20.794 -1.744 2.067 1.379 C13 CE2 15 CE2 C14 C14 C 0 1 N N N 45.903 14.920 22.668 -3.218 1.824 -0.623 C14 CE2 16 CE2 H121 1H12 H 0 0 N N N 45.720 12.111 22.903 0.216 1.992 -0.436 H121 CE2 17 CE2 H122 2H12 H 0 0 N N N 47.529 11.873 22.873 -0.748 1.632 -1.888 H122 CE2 18 CE2 H123 3H12 H 0 0 N N N 46.860 12.793 24.155 -0.957 3.185 -1.043 H123 CE2 19 CE2 H61 1H6 H 0 1 N N N 48.958 15.948 25.536 0.637 0.916 1.195 H61 CE2 20 CE2 H62 2H6 H 0 1 N N N 47.701 14.838 25.344 1.236 -0.722 1.552 H62 CE2 21 CE2 H11 H11 H 0 1 N N N 50.659 13.881 25.223 1.243 0.553 -1.220 H11 CE2 22 CE2 H241 1H24 H 0 0 N N N 49.700 11.741 25.885 1.194 -1.830 -1.151 H241 CE2 23 CE2 H242 2H24 H 0 0 N N N 48.154 12.393 25.783 2.664 -1.306 -1.680 H242 CE2 24 CE2 H243 3H24 H 0 0 N N N 48.983 12.299 24.470 2.496 -1.874 -0.142 H243 CE2 25 CE2 H131 1H13 H 0 0 N N N 46.916 14.510 20.217 -1.981 3.131 1.361 H131 CE2 26 CE2 H132 2H13 H 0 0 N N N 47.348 12.717 20.432 -2.450 1.549 2.029 H132 CE2 27 CE2 H133 3H13 H 0 0 N N N 45.729 13.131 20.591 -0.732 1.926 1.758 H133 CE2 28 CE2 H141 1H14 H 0 0 N N N 46.086 15.856 22.091 -3.288 1.418 -1.633 H141 CE2 29 CE2 H142 2H14 H 0 0 N N N 44.863 14.537 22.538 -3.993 1.380 0.001 H142 CE2 30 CE2 H143 3H14 H 0 0 N N N 45.867 15.098 23.768 -3.353 2.905 -0.656 H143 CE2 31 # 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 CE2 C12 C7 SING N N 1 CE2 C12 H121 SING N N 2 CE2 C12 H122 SING N N 3 CE2 C12 H123 SING N N 4 CE2 C7 C5 SING N N 5 CE2 C7 C13 SING N N 6 CE2 C7 C14 SING N N 7 CE2 C5 C3 DOUB Y N 8 CE2 C5 O8 SING Y N 9 CE2 C3 C2 SING Y N 10 CE2 C3 C6 SING N N 11 CE2 C2 O4 SING N N 12 CE2 C2 N1 DOUB Y N 13 CE2 N1 O8 SING Y N 14 CE2 C6 C11 SING N N 15 CE2 C6 H61 SING N N 16 CE2 C6 H62 SING N N 17 CE2 C11 C25 SING N N 18 CE2 C11 N24 SING N N 19 CE2 C11 H11 SING N N 20 CE2 C25 O28 SING N N 21 CE2 C25 O27 DOUB N N 22 CE2 N24 H241 SING N N 23 CE2 N24 H242 SING N N 24 CE2 N24 H243 SING N N 25 CE2 C13 H131 SING N N 26 CE2 C13 H132 SING N N 27 CE2 C13 H133 SING N N 28 CE2 C14 H141 SING N N 29 CE2 C14 H142 SING N N 30 CE2 C14 H143 SING N N 31 # 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 CE2 SMILES ACDLabs 10.04 "[O-]c1noc(c1CC(C([O-])=O)[NH3+])C(C)(C)C" CE2 SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)c1onc([O-])c1C[C@H]([NH3+])C([O-])=O" CE2 SMILES CACTVS 3.341 "CC(C)(C)c1onc([O-])c1C[CH]([NH3+])C([O-])=O" CE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1c(c(no1)[O-])C[C@@H](C(=O)[O-])[NH3+]" CE2 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1c(c(no1)[O-])CC(C(=O)[O-])[NH3+]" CE2 InChI InChI 1.03 "InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1" CE2 InChIKey InChI 1.03 PIXJURSCCVBKRF-LURJTMIESA-M # 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 CE2 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-ammonio-3-(5-tert-butyl-3-oxidoisoxazol-4-yl)propanoate" CE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-azaniumyl-3-(5-tert-butyl-3-oxido-1,2-oxazol-4-yl)propanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CE2 "Create component" 2003-01-24 RCSB CE2 "Modify descriptor" 2011-06-04 RCSB CE2 "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 CE2 "(S)-ATPA" ? ? 2 CE2 "(S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYL-ISOXAZOL-4-YL)PROPIONIC ACID" ? ? #