data_F6N # _chem_comp.id F6N _chem_comp.name "2-(aminomethyl)-1,3-oxazole-4-carboxylic acid" _chem_comp.type "peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H6 N2 O3" _chem_comp.mon_nstd_parent_comp_id "GLY, SER" _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-04 _chem_comp.pdbx_modified_date 2023-11-03 _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 142.113 _chem_comp.one_letter_code GS _chem_comp.three_letter_code F6N _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 6GOS _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 F6N N N N 0 1 N N N Y Y N 193.582 39.609 54.507 -3.389 0.734 -0.766 N F6N 1 F6N CA1 CA1 C 0 1 N N N Y N N 192.824 39.190 53.309 -2.780 0.377 0.522 CA1 F6N 2 F6N C2 C2 C 0 1 Y N N Y N N 192.885 40.189 52.197 -1.378 -0.126 0.292 C2 F6N 3 F6N N2 N2 N 0 1 Y N N Y N N 193.770 41.114 52.071 -0.308 0.610 0.276 N2 F6N 4 F6N CA2 CA2 C 0 1 Y N N Y N N 193.466 41.830 50.919 0.765 -0.194 0.040 CA2 F6N 5 F6N C C C 0 1 N N N Y N Y 194.289 43.020 50.493 2.172 0.231 -0.058 C F6N 6 F6N O O O 0 1 N N N Y N Y 193.895 43.707 49.555 3.041 -0.591 -0.273 O F6N 7 F6N C5 C5 C 0 1 Y N N N N N 192.328 41.250 50.378 0.293 -1.465 -0.087 C5 F6N 8 F6N O3 O3 O 0 1 Y N N N N N 191.964 40.216 51.192 -1.038 -1.405 0.078 O3 F6N 9 F6N H H1 H 0 1 N N N Y Y N 193.505 38.905 55.213 -4.330 1.075 -0.638 H1 F6N 10 F6N H2 H2 H 0 1 N Y N Y Y N 194.544 39.735 54.265 -2.824 1.409 -1.258 H2 F6N 11 F6N H4 H4 H 0 1 N N N Y N N 191.771 39.046 53.593 -2.749 1.256 1.166 H4 F6N 12 F6N H5 H5 H 0 1 N N N Y N N 193.239 38.238 52.947 -3.372 -0.403 1.001 H5 F6N 13 F6N H7 H7 H 0 1 N N N N N N 191.821 41.560 49.476 0.878 -2.352 -0.280 H7 F6N 14 F6N OXT OXT O 0 1 N Y N Y N Y 195.398 43.302 51.213 2.495 1.531 0.090 O1 F6N 15 F6N HXT HXT H 0 1 N Y N Y N Y 195.801 44.094 50.877 3.432 1.761 0.017 H3 F6N 16 # 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 F6N O C DOUB N N 1 F6N C5 CA2 DOUB Y N 2 F6N C5 O3 SING Y N 3 F6N C CA2 SING N N 4 F6N CA2 N2 SING Y N 5 F6N O3 C2 SING Y N 6 F6N N2 C2 DOUB Y N 7 F6N C2 CA1 SING N N 8 F6N CA1 N SING N N 9 F6N N H SING N N 10 F6N N H2 SING N N 11 F6N CA1 H4 SING N N 12 F6N CA1 H5 SING N N 13 F6N C5 H7 SING N N 14 F6N C OXT SING N N 15 F6N OXT HXT SING N N 16 # 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 F6N InChI InChI 1.03 "InChI=1S/C5H6N2O3/c6-1-4-7-3(2-10-4)5(8)9/h2H,1,6H2,(H,8,9)" F6N InChIKey InChI 1.03 LUKSXHYAGIRPPQ-UHFFFAOYSA-N F6N SMILES_CANONICAL CACTVS 3.385 "NCc1occ(n1)C(O)=O" F6N SMILES CACTVS 3.385 "NCc1occ(n1)C(O)=O" F6N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(nc(o1)CN)C(=O)O" F6N SMILES "OpenEye OEToolkits" 2.0.6 "c1c(nc(o1)CN)C(=O)O" # _pdbx_chem_comp_identifier.comp_id F6N _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-(aminomethyl)-1,3-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 F6N "Create component" 2018-06-04 EBI F6N "Initial release" 2019-01-30 RCSB F6N "Modify backbone" 2023-11-03 PDBE #