data_TOZ # _chem_comp.id TOZ _chem_comp.name "2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxylic acid" _chem_comp.type "peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H7 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id "GLY, CYS, 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 225.224 _chem_comp.one_letter_code GCS _chem_comp.three_letter_code TOZ _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 TOZ N N N 0 1 N N N Y Y N 199.398 27.435 47.564 -4.078 -2.200 0.848 N TOZ 1 TOZ CA1 CA1 C 0 1 N N N Y N N 200.710 28.109 47.621 -3.719 -1.644 -0.464 CA1 TOZ 2 TOZ C2 C2 C 0 1 Y N N Y N N 201.405 27.977 48.947 -2.798 -0.466 -0.275 C2 TOZ 3 TOZ N2 N2 N 0 1 Y N N Y N N 202.044 28.956 49.533 -1.514 -0.539 -0.228 N2 TOZ 4 TOZ C3 C3 C 0 1 Y N N Y N N 202.434 28.575 50.811 -0.849 0.596 -0.057 C3 TOZ 5 TOZ C4 C4 C 0 1 Y N N Y N N 203.015 29.546 51.697 0.624 0.662 0.016 C4 TOZ 6 TOZ N3 N3 N 0 1 Y N N Y N N 203.078 30.874 51.506 1.438 -0.360 -0.080 N3 TOZ 7 TOZ CA2 CA2 C 0 1 Y N N Y N N 203.745 31.392 52.614 2.714 0.094 0.034 CA2 TOZ 8 TOZ C C C 0 1 N N N Y N Y 203.994 32.838 52.793 3.939 -0.721 -0.018 C TOZ 9 TOZ O O O 0 1 N N N Y N Y 205.146 33.228 52.704 5.027 -0.191 0.098 O TOZ 10 TOZ OXT OXT O 0 1 N Y N Y N Y 203.025 33.554 53.023 3.855 -2.055 -0.195 OXT TOZ 11 TOZ C7 C7 C 0 1 Y N N N N N 204.074 30.334 53.446 2.648 1.444 0.206 C7 TOZ 12 TOZ O3 O3 O 0 1 Y N N N N N 203.616 29.177 52.872 1.348 1.783 0.187 O3 TOZ 13 TOZ C8 C8 C 0 1 Y N N N N N 202.230 27.264 51.088 -1.641 1.686 0.045 C8 TOZ 14 TOZ S1 S1 S 0 1 Y N N N N N 201.406 26.477 49.814 -3.314 1.154 -0.102 S1 TOZ 15 TOZ H H1 H 0 1 N N N Y Y N 198.996 27.564 46.658 -4.489 -1.493 1.439 H1 TOZ 16 TOZ H2 H2 H 0 1 N Y N Y Y N 199.517 26.458 47.740 -4.696 -2.991 0.748 H2 TOZ 17 TOZ H4 H4 H 0 1 N N N Y N N 201.357 27.673 46.846 -3.215 -2.408 -1.056 H4 TOZ 18 TOZ H5 H5 H 0 1 N N N Y N N 200.559 29.179 47.414 -4.622 -1.321 -0.982 H5 TOZ 19 TOZ HXT H6 H 0 1 N Y N Y N Y 203.312 34.454 53.120 4.686 -2.547 -0.223 H6 TOZ 20 TOZ H7 H7 H 0 1 N N N N N N 204.601 30.408 54.386 3.484 2.116 0.330 H7 TOZ 21 TOZ H8 H8 H 0 1 N N N N N N 202.548 26.778 51.999 -1.308 2.704 0.187 H8 TOZ 22 # 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 TOZ N CA1 SING N N 1 TOZ CA1 C2 SING N N 2 TOZ C2 N2 DOUB Y N 3 TOZ C2 S1 SING Y N 4 TOZ N2 C3 SING Y N 5 TOZ S1 C8 SING Y N 6 TOZ C3 C8 DOUB Y N 7 TOZ C3 C4 SING N N 8 TOZ N3 C4 DOUB Y N 9 TOZ N3 CA2 SING Y N 10 TOZ C4 O3 SING Y N 11 TOZ CA2 C SING N N 12 TOZ CA2 C7 DOUB Y N 13 TOZ O C DOUB N N 14 TOZ C OXT SING N N 15 TOZ O3 C7 SING Y N 16 TOZ N H SING N N 17 TOZ N H2 SING N N 18 TOZ CA1 H4 SING N N 19 TOZ CA1 H5 SING N N 20 TOZ OXT HXT SING N N 21 TOZ C7 H7 SING N N 22 TOZ C8 H8 SING N N 23 # 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 TOZ InChI InChI 1.03 "InChI=1S/C8H7N3O3S/c9-1-6-10-5(3-15-6)7-11-4(2-14-7)8(12)13/h2-3H,1,9H2,(H,12,13)" TOZ InChIKey InChI 1.03 PULCVIHVEVCGJR-UHFFFAOYSA-N TOZ SMILES_CANONICAL CACTVS 3.385 "NCc1scc(n1)c2occ(n2)C(O)=O" TOZ SMILES CACTVS 3.385 "NCc1scc(n1)c2occ(n2)C(O)=O" TOZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(nc(o1)c2csc(n2)CN)C(=O)O" TOZ SMILES "OpenEye OEToolkits" 2.0.6 "c1c(nc(o1)c2csc(n2)CN)C(=O)O" # _pdbx_chem_comp_identifier.comp_id TOZ _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-[2-(aminomethyl)-1,3-thiazol-4-yl]-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 TOZ "Create component" 2018-06-04 EBI TOZ "Initial release" 2019-01-30 RCSB TOZ "Modify backbone" 2023-11-03 PDBE #