data_OTZ # _chem_comp.id OTZ _chem_comp.name "2-[2-(aminomethyl)-1,3-oxazol-4-yl]-1,3-thiazole-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, SER, CYS" _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 GSC _chem_comp.three_letter_code OTZ _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 OTZ N N N 0 1 N N N Y Y N 214.248 29.659 41.258 4.767 -1.652 -0.895 N OTZ 1 OTZ CA1 CA1 C 0 1 N N N Y N N 213.389 29.921 42.423 4.313 -1.224 0.435 CA1 OTZ 2 OTZ C2 C2 C 0 1 Y N N Y N N 212.454 28.796 42.722 3.158 -0.267 0.289 C2 OTZ 3 OTZ N2 N2 N 0 1 Y N N Y N N 211.228 28.685 42.344 1.902 -0.602 0.251 N2 OTZ 4 OTZ C3 C3 C 0 1 Y N N Y N N 210.753 27.481 42.859 1.158 0.526 0.111 C3 OTZ 5 OTZ C4 C4 C 0 1 Y N N Y N N 209.430 26.945 42.632 -0.316 0.600 0.025 C4 OTZ 6 OTZ N3 N3 N 0 1 Y N N Y N N 208.241 27.554 42.497 -1.123 -0.417 0.072 N3 OTZ 7 OTZ CA2 CA2 C 0 1 Y N N Y N N 207.264 26.593 42.123 -2.416 -0.132 -0.023 CA2 OTZ 8 OTZ C C C 0 1 N N N Y N Y 205.801 26.929 41.979 -3.457 -1.171 0.014 C OTZ 9 OTZ O O O 0 1 N N N Y N Y 205.053 26.018 41.601 -4.629 -0.861 -0.076 O OTZ 10 OTZ C7 C7 C 0 1 Y N N N N N 207.761 25.339 41.902 -2.707 1.181 -0.154 C7 OTZ 11 OTZ S1 S1 S 0 1 Y N N N N N 209.370 25.227 42.449 -1.252 2.080 -0.148 S1 OTZ 12 OTZ C8 C8 C 0 1 Y N N N N N 211.790 26.889 43.540 2.022 1.573 0.064 C8 OTZ 13 OTZ O3 O3 O 0 1 Y N N N N N 212.861 27.722 43.457 3.262 1.064 0.182 O3 OTZ 14 OTZ H H1 H 0 1 N N N Y Y N 214.851 30.442 41.105 5.541 -2.295 -0.823 H1 OTZ 15 OTZ H2 H2 H 0 1 N Y N Y Y N 214.799 28.842 41.428 4.008 -2.057 -1.422 H2 OTZ 16 OTZ H4 H4 H 0 1 N N N Y N N 214.030 30.087 43.301 3.993 -2.094 1.008 H4 OTZ 17 OTZ H5 H5 H 0 1 N N N Y N N 212.796 30.826 42.225 5.132 -0.727 0.956 H5 OTZ 18 OTZ H11 H11 H 0 1 N N N N N N 207.210 24.531 41.444 -3.699 1.597 -0.245 H11 OTZ 19 OTZ H13 H13 H 0 1 N N N N N N 211.759 25.936 44.048 1.762 2.616 -0.043 H13 OTZ 20 OTZ OXT OXT O 0 1 N Y N Y N Y 205.382 28.209 42.278 -3.112 -2.467 0.147 OXT OTZ 21 OTZ HXT HXT H 0 1 N Y N Y N Y 204.443 28.274 42.148 -3.831 -3.114 0.166 HXT OTZ 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 OTZ N CA1 SING N N 1 OTZ O C DOUB N N 2 OTZ C7 CA2 DOUB Y N 3 OTZ C7 S1 SING Y N 4 OTZ C CA2 SING N N 5 OTZ CA2 N3 SING Y N 6 OTZ N2 C2 DOUB Y N 7 OTZ N2 C3 SING Y N 8 OTZ CA1 C2 SING N N 9 OTZ S1 C4 SING Y N 10 OTZ N3 C4 DOUB Y N 11 OTZ C4 C3 SING N N 12 OTZ C2 O3 SING Y N 13 OTZ C3 C8 DOUB Y N 14 OTZ O3 C8 SING Y N 15 OTZ N H SING N N 16 OTZ N H2 SING N N 17 OTZ CA1 H4 SING N N 18 OTZ CA1 H5 SING N N 19 OTZ C7 H11 SING N N 20 OTZ C8 H13 SING N N 21 OTZ C OXT SING N N 22 OTZ OXT HXT 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 OTZ InChI InChI 1.03 "InChI=1S/C8H7N3O3S/c9-1-6-10-4(2-14-6)7-11-5(3-15-7)8(12)13/h2-3H,1,9H2,(H,12,13)" OTZ InChIKey InChI 1.03 HIYXIJXAZXCAKM-UHFFFAOYSA-N OTZ SMILES_CANONICAL CACTVS 3.385 "NCc1occ(n1)c2scc(n2)C(O)=O" OTZ SMILES CACTVS 3.385 "NCc1occ(n1)c2scc(n2)C(O)=O" OTZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(nc(o1)CN)c2nc(cs2)C(=O)O" OTZ SMILES "OpenEye OEToolkits" 2.0.6 "c1c(nc(o1)CN)c2nc(cs2)C(=O)O" # _pdbx_chem_comp_identifier.comp_id OTZ _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-oxazol-4-yl]-1,3-thiazole-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 OTZ "Create component" 2018-06-04 EBI OTZ "Initial release" 2019-01-30 RCSB OTZ "Modify backbone" 2023-11-03 PDBE #