data_5UE # _chem_comp.id 5UE _chem_comp.name "[(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 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 214.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5UE _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 5F36 _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 5UE C13 C1 C 0 1 N N N 23.337 -44.565 147.095 -3.924 1.983 -0.179 C13 5UE 1 5UE C01 C2 C 0 1 N N N 31.676 -43.701 151.913 3.780 1.717 0.808 C01 5UE 2 5UE C02 C3 C 0 1 N N R 31.133 -42.833 150.780 3.602 0.696 -0.317 C02 5UE 3 5UE C03 C4 C 0 1 N N N 30.147 -43.649 149.948 2.259 0.027 -0.180 C03 5UE 4 5UE O04 O1 O 0 1 N N N 30.530 -44.573 149.313 2.193 -1.175 -0.028 O04 5UE 5 5UE N05 N1 N 0 1 N N N 28.747 -43.268 149.952 1.131 0.763 -0.228 N05 5UE 6 5UE C06 C5 C 0 1 Y N N 27.719 -43.964 149.200 -0.107 0.146 -0.101 C06 5UE 7 5UE N07 N2 N 0 1 Y N N 26.526 -43.475 148.932 -1.248 0.755 -0.132 N07 5UE 8 5UE C08 C6 C 0 1 Y N N 25.693 -44.223 148.239 -2.327 -0.024 0.008 C08 5UE 9 5UE C09 C7 C 0 1 Y N N 26.149 -45.470 147.851 -2.053 -1.351 0.163 C09 5UE 10 5UE S10 S1 S 0 1 Y N N 27.754 -45.539 148.487 -0.359 -1.581 0.116 S10 5UE 11 5UE C11 C8 C 0 1 N N N 24.303 -43.703 147.904 -3.691 0.505 -0.004 C11 5UE 12 5UE O12 O2 O 0 1 N N N 23.991 -42.624 148.288 -4.635 -0.247 0.128 O12 5UE 13 5UE N14 N3 N 1 1 N N N 32.221 -42.379 149.931 4.664 -0.315 -0.233 N14 5UE 14 5UE H1 H1 H 0 1 N N N 22.388 -44.025 146.960 -4.021 2.213 -1.240 H1 5UE 15 5UE H2 H2 H 0 1 N N N 23.777 -44.784 146.111 -4.839 2.271 0.340 H2 5UE 16 5UE H3 H3 H 0 1 N N N 23.149 -45.507 147.631 -3.082 2.536 0.236 H3 5UE 17 5UE H4 H4 H 0 1 N N N 30.844 -44.038 152.548 3.723 1.210 1.771 H4 5UE 18 5UE H5 H5 H 0 1 N N N 32.192 -44.575 151.490 4.752 2.201 0.709 H5 5UE 19 5UE H6 H6 H 0 1 N N N 32.384 -43.115 152.517 2.992 2.468 0.746 H6 5UE 20 5UE H7 H7 H 0 1 N N N 30.607 -41.969 151.212 3.659 1.203 -1.280 H7 5UE 21 5UE H8 H8 H 0 1 N N N 28.475 -42.480 150.505 1.184 1.724 -0.350 H8 5UE 22 5UE H9 H9 H 0 1 N N N 25.624 -46.224 147.283 -2.788 -2.132 0.290 H9 5UE 23 5UE H10 H10 H 0 1 N N N 32.868 -41.844 150.475 4.611 -0.785 0.659 H10 5UE 24 5UE H11 H11 H 0 1 N N N 32.690 -43.170 149.539 4.547 -0.989 -0.975 H11 5UE 25 5UE H12 H12 H 0 1 N N N 31.854 -41.810 149.195 5.563 0.133 -0.324 H12 5UE 26 # 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 5UE C13 C11 SING N N 1 5UE C09 C08 DOUB Y N 2 5UE C09 S10 SING Y N 3 5UE C11 C08 SING N N 4 5UE C11 O12 DOUB N N 5 5UE C08 N07 SING Y N 6 5UE S10 C06 SING Y N 7 5UE N07 C06 DOUB Y N 8 5UE C06 N05 SING N N 9 5UE O04 C03 DOUB N N 10 5UE N14 C02 SING N N 11 5UE C03 N05 SING N N 12 5UE C03 C02 SING N N 13 5UE C02 C01 SING N N 14 5UE C13 H1 SING N N 15 5UE C13 H2 SING N N 16 5UE C13 H3 SING N N 17 5UE C01 H4 SING N N 18 5UE C01 H5 SING N N 19 5UE C01 H6 SING N N 20 5UE C02 H7 SING N N 21 5UE N05 H8 SING N N 22 5UE C09 H9 SING N N 23 5UE N14 H10 SING N N 24 5UE N14 H11 SING N N 25 5UE N14 H12 SING N N 26 # 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 5UE InChI InChI 1.03 "InChI=1S/C8H11N3O2S/c1-4(9)7(13)11-8-10-6(3-14-8)5(2)12/h3-4H,9H2,1-2H3,(H,10,11,13)/p+1/t4-/m1/s1" 5UE InChIKey InChI 1.03 PANDLZPWXMPQCI-SCSAIBSYSA-O 5UE SMILES_CANONICAL CACTVS 3.385 "C[C@@H]([NH3+])C(=O)Nc1scc(n1)C(C)=O" 5UE SMILES CACTVS 3.385 "C[CH]([NH3+])C(=O)Nc1scc(n1)C(C)=O" 5UE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@H](C(=O)Nc1nc(cs1)C(=O)C)[NH3+]" 5UE SMILES "OpenEye OEToolkits" 2.0.4 "CC(C(=O)Nc1nc(cs1)C(=O)C)[NH3+]" # 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 5UE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5UE "Create component" 2015-12-02 EBI 5UE "Initial release" 2016-12-14 RCSB #