data_5U9 # _chem_comp.id 5U9 _chem_comp.name "~{N}-(4-ethanoyl-1,3-thiazol-2-yl)azetidin-1-ium-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2015-12-02 _chem_comp.pdbx_modified_date 2016-12-09 _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 226.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5U9 _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 5F3A _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.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 5U9 C10 C1 C 0 1 N N N 29.948 -43.893 150.422 -1.914 -0.046 -0.289 C10 5U9 1 5U9 C13 C2 C 0 1 N N N 32.338 -43.309 150.863 -4.435 -0.412 -0.419 C13 5U9 2 5U9 C15 C3 C 0 1 N N N 31.057 -41.695 150.547 -3.852 1.182 0.828 C15 5U9 3 5U9 C01 C4 C 0 1 N N N 23.346 -44.626 147.463 4.218 2.058 -0.124 C01 5U9 4 5U9 C02 C5 C 0 1 N N N 24.259 -43.756 148.299 4.016 0.575 0.050 C02 5U9 5 5U9 O03 O1 O 0 1 N N N 23.953 -42.714 148.678 4.973 -0.154 0.208 O03 5U9 6 5U9 C04 C6 C 0 1 Y N N 25.629 -44.295 148.615 2.665 0.014 0.028 C04 5U9 7 5U9 C05 C7 C 0 1 Y N N 26.058 -45.529 148.248 2.418 -1.318 0.185 C05 5U9 8 5U9 S06 S1 S 0 1 Y N N 27.667 -45.613 148.835 0.732 -1.587 0.101 S06 5U9 9 5U9 C07 C8 C 0 1 Y N N 27.625 -44.058 149.507 0.445 0.131 -0.145 C07 5U9 10 5U9 N08 N1 N 0 1 Y N N 26.470 -43.556 149.260 1.572 0.767 -0.143 N08 5U9 11 5U9 N09 N2 N 0 1 N N N 28.643 -43.344 150.203 -0.803 0.717 -0.310 N09 5U9 12 5U9 O11 O2 O 0 1 N N N 30.228 -44.953 150.027 -1.824 -1.243 -0.120 O11 5U9 13 5U9 C12 C9 C 0 1 N N N 30.924 -43.026 151.182 -3.268 0.590 -0.468 C12 5U9 14 5U9 N14 N3 N 1 1 N N N 32.375 -42.096 150.009 -5.142 0.601 0.395 N14 5U9 15 5U9 H1 H1 H 0 1 N N N 32.497 -44.250 150.317 -4.897 -0.596 -1.389 H1 5U9 16 5U9 H2 H2 H 0 1 N N N 33.013 -43.270 151.731 -4.203 -1.329 0.123 H2 5U9 17 5U9 H3 H3 H 0 1 N N N 31.097 -40.858 151.259 -3.450 0.732 1.736 H3 5U9 18 5U9 H4 H4 H 0 1 N N N 30.300 -41.485 149.777 -3.845 2.272 0.855 H4 5U9 19 5U9 H5 H5 H 0 1 N N N 22.392 -44.104 147.297 3.698 2.592 0.672 H5 5U9 20 5U9 H6 H6 H 0 1 N N N 23.824 -44.834 146.494 5.283 2.287 -0.079 H6 5U9 21 5U9 H7 H7 H 0 1 N N N 23.159 -45.573 147.990 3.820 2.369 -1.090 H7 5U9 22 5U9 H8 H8 H 0 1 N N N 25.510 -46.287 147.708 3.167 -2.081 0.337 H8 5U9 23 5U9 H9 H9 H 0 1 N N N 28.440 -42.429 150.550 -0.875 1.675 -0.441 H9 5U9 24 5U9 H10 H10 H 0 1 N N N 30.714 -42.981 152.261 -3.309 1.270 -1.319 H10 5U9 25 5U9 H11 H11 H 0 1 N N N 32.377 -42.285 149.027 -5.693 1.238 -0.161 H11 5U9 26 5U9 H12 H12 H 0 1 N N N 33.117 -41.463 150.228 -5.667 0.198 1.156 H12 5U9 27 # 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 5U9 C01 C02 SING N N 1 5U9 C05 C04 DOUB Y N 2 5U9 C05 S06 SING Y N 3 5U9 C02 C04 SING N N 4 5U9 C02 O03 DOUB N N 5 5U9 C04 N08 SING Y N 6 5U9 S06 C07 SING Y N 7 5U9 N08 C07 DOUB Y N 8 5U9 C07 N09 SING N N 9 5U9 N14 C15 SING N N 10 5U9 N14 C13 SING N N 11 5U9 O11 C10 DOUB N N 12 5U9 N09 C10 SING N N 13 5U9 C10 C12 SING N N 14 5U9 C15 C12 SING N N 15 5U9 C13 C12 SING N N 16 5U9 C13 H1 SING N N 17 5U9 C13 H2 SING N N 18 5U9 C15 H3 SING N N 19 5U9 C15 H4 SING N N 20 5U9 C01 H5 SING N N 21 5U9 C01 H6 SING N N 22 5U9 C01 H7 SING N N 23 5U9 C05 H8 SING N N 24 5U9 N09 H9 SING N N 25 5U9 C12 H10 SING N N 26 5U9 N14 H11 SING N N 27 5U9 N14 H12 SING N N 28 # 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 5U9 InChI InChI 1.03 "InChI=1S/C9H11N3O2S/c1-5(13)7-4-15-9(11-7)12-8(14)6-2-10-3-6/h4,6,10H,2-3H2,1H3,(H,11,12,14)/p+1" 5U9 InChIKey InChI 1.03 HHOKILYJEJQQMO-UHFFFAOYSA-O 5U9 SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1csc(NC(=O)C2C[NH2+]C2)n1" 5U9 SMILES CACTVS 3.385 "CC(=O)c1csc(NC(=O)C2C[NH2+]C2)n1" 5U9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)c1csc(n1)NC(=O)C2C[NH2+]C2" 5U9 SMILES "OpenEye OEToolkits" 2.0.4 "CC(=O)c1csc(n1)NC(=O)C2C[NH2+]C2" # 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 5U9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-(4-ethanoyl-1,3-thiazol-2-yl)azetidin-1-ium-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5U9 "Create component" 2015-12-02 EBI 5U9 "Initial release" 2016-12-14 RCSB #