data_8MZ # _chem_comp.id 8MZ _chem_comp.name "5-(2-azanyl-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-13 _chem_comp.pdbx_modified_date 2018-02-23 _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 232.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8MZ _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 5N4U _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 8MZ C4 C1 C 0 1 Y N N 139.222 -1.718 1.026 0.645 0.637 -0.003 C4 8MZ 1 8MZ C5 C2 C 0 1 Y N N 140.484 -1.604 1.599 -0.201 -0.469 -0.001 C5 8MZ 2 8MZ C6 C3 C 0 1 Y N N 141.641 -1.303 0.745 -1.672 -0.277 -0.002 C6 8MZ 3 8MZ N1 N1 N 0 1 N N N 142.790 -1.215 -2.579 -4.291 2.132 0.006 N1 8MZ 4 8MZ C7 C4 C 0 1 Y N N 142.906 -1.018 1.158 -2.531 -1.310 -0.001 C7 8MZ 5 8MZ C8 C5 C 0 1 Y N N 142.621 -1.170 -1.244 -3.530 0.975 0.003 C8 8MZ 6 8MZ N2 N2 N 0 1 N N N 136.801 -2.287 1.536 3.099 1.331 -0.003 N2 8MZ 7 8MZ C9 C6 C 0 1 N N N 136.117 -2.702 2.634 4.234 0.607 -0.000 C9 8MZ 8 8MZ N3 N3 N 0 1 N N N 137.071 -2.732 3.648 3.935 -0.705 0.002 N3 8MZ 9 8MZ O O1 O 0 1 N N N 134.929 -3.023 2.696 5.359 1.070 -0.001 O 8MZ 10 8MZ C2 C7 C 0 1 Y N N 138.320 -2.351 3.155 2.548 -0.840 0.002 C2 8MZ 11 8MZ C1 C8 C 0 1 Y N N 139.572 -2.225 3.753 1.701 -1.940 0.004 C1 8MZ 12 8MZ C3 C9 C 0 1 Y N N 138.148 -2.086 1.821 2.017 0.452 -0.002 C3 8MZ 13 8MZ C C10 C 0 1 Y N N 140.644 -1.845 2.963 0.335 -1.758 0.002 C 8MZ 14 8MZ N N4 N 0 1 Y N N 141.480 -1.379 -0.634 -2.233 0.931 -0.000 N 8MZ 15 8MZ S S1 S 0 1 Y N N 143.969 -0.852 -0.186 -4.171 -0.665 -0.004 S 8MZ 16 8MZ H1 H1 H 0 1 N N N 139.080 -1.522 -0.027 0.233 1.635 -0.010 H1 8MZ 17 8MZ H2 H2 H 0 1 N N N 141.918 -1.430 -3.019 -3.856 2.999 0.005 H2 8MZ 18 8MZ H3 H3 H 0 1 N N N 143.117 -0.327 -2.904 -5.260 2.075 0.009 H3 8MZ 19 8MZ H4 H4 H 0 1 N N N 143.203 -0.910 2.191 -2.263 -2.356 0.002 H4 8MZ 20 8MZ H5 H5 H 0 1 N N N 136.388 -2.144 0.636 3.043 2.299 -0.004 H5 8MZ 21 8MZ H6 H6 H 0 1 N N N 136.887 -2.990 4.596 4.576 -1.433 0.004 H6 8MZ 22 8MZ H7 H7 H 0 1 N N N 139.703 -2.419 4.807 2.113 -2.938 0.007 H7 8MZ 23 8MZ H8 H8 H 0 1 N N N 141.620 -1.733 3.411 -0.323 -2.614 0.004 H8 8MZ 24 # 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 8MZ N1 C8 SING N N 1 8MZ C8 N DOUB Y N 2 8MZ C8 S SING Y N 3 8MZ N C6 SING Y N 4 8MZ S C7 SING Y N 5 8MZ C6 C7 DOUB Y N 6 8MZ C6 C5 SING N N 7 8MZ C4 C5 DOUB Y N 8 8MZ C4 C3 SING Y N 9 8MZ N2 C3 SING N N 10 8MZ N2 C9 SING N N 11 8MZ C5 C SING Y N 12 8MZ C3 C2 DOUB Y N 13 8MZ C9 O DOUB N N 14 8MZ C9 N3 SING N N 15 8MZ C C1 DOUB Y N 16 8MZ C2 N3 SING N N 17 8MZ C2 C1 SING Y N 18 8MZ C4 H1 SING N N 19 8MZ N1 H2 SING N N 20 8MZ N1 H3 SING N N 21 8MZ C7 H4 SING N N 22 8MZ N2 H5 SING N N 23 8MZ N3 H6 SING N N 24 8MZ C1 H7 SING N N 25 8MZ C H8 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 8MZ InChI InChI 1.03 "InChI=1S/C10H8N4OS/c11-9-12-8(4-16-9)5-1-2-6-7(3-5)14-10(15)13-6/h1-4H,(H2,11,12)(H2,13,14,15)" 8MZ InChIKey InChI 1.03 GQXIAVAXNQYTNM-UHFFFAOYSA-N 8MZ SMILES_CANONICAL CACTVS 3.385 "Nc1scc(n1)c2ccc3NC(=O)Nc3c2" 8MZ SMILES CACTVS 3.385 "Nc1scc(n1)c2ccc3NC(=O)Nc3c2" 8MZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1c3csc(n3)N)NC(=O)N2" 8MZ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1c3csc(n3)N)NC(=O)N2" # 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 8MZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(2-azanyl-1,3-thiazol-4-yl)-1,3-dihydrobenzimidazol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8MZ "Create component" 2017-02-13 EBI 8MZ "Initial release" 2018-02-28 RCSB #