data_203 # _chem_comp.id 203 _chem_comp.name "1,5-DIHYDROIMIDAZO[4,5-C][1,2,6]THIADIAZIN-4(3H)-ONE 2,2-DIOXIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H4 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-10-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 188.165 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 203 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2B0W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 203 O19 O19 O 0 1 N N N 177.335 3.095 23.912 -0.731 -2.613 -0.107 O19 203 1 203 C18 C18 C 0 1 N N N 176.777 2.327 24.695 -0.306 -1.472 -0.092 C18 203 2 203 N17 N17 N 0 1 N N N 176.237 2.709 25.863 1.025 -1.253 -0.119 N17 203 3 203 C13 C13 C 0 1 Y N N 176.687 0.842 24.323 -1.209 -0.389 -0.052 C13 203 4 203 C14 C14 C 0 1 Y N N 176.083 -0.107 25.128 -0.853 0.945 -0.229 C14 203 5 203 N15 N15 N 0 1 N N N 175.485 0.128 26.354 0.467 1.327 -0.475 N15 203 6 203 S16 S16 S 0 1 N N N 175.458 1.635 26.957 1.635 0.276 0.085 S16 203 7 203 O20 O20 O 0 1 N N N 175.908 1.727 28.443 1.705 0.484 1.489 O20 203 8 203 O21 O21 O 0 1 N N N 173.908 2.095 27.144 2.726 0.384 -0.820 O21 203 9 203 N10 N10 N 0 1 Y N N 176.164 -1.303 24.534 -1.953 1.678 -0.123 N10 203 10 203 C11 C11 C 0 1 Y N N 176.822 -0.977 23.399 -2.981 0.896 0.106 C11 203 11 203 N12 N12 N 0 1 Y N N 177.219 0.348 23.130 -2.574 -0.389 0.158 N12 203 12 203 H17 H17 H 0 1 N N N 176.291 3.676 26.112 1.631 -1.998 -0.259 H17 203 13 203 H15 H15 H 0 1 N N N 174.530 -0.151 26.257 0.689 2.148 -0.940 H15 203 14 203 H11 H11 H 0 1 N N N 177.049 -1.751 22.681 -4.000 1.231 0.234 H11 203 15 203 H12 H12 H 0 1 N N N 177.703 0.776 22.367 -3.135 -1.166 0.311 H12 203 16 # 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 203 O19 C18 DOUB N N 1 203 C18 N17 SING N N 2 203 C18 C13 SING N N 3 203 N17 S16 SING N N 4 203 N17 H17 SING N N 5 203 C13 C14 DOUB Y N 6 203 C13 N12 SING Y N 7 203 C14 N15 SING N N 8 203 C14 N10 SING Y N 9 203 N15 S16 SING N N 10 203 N15 H15 SING N N 11 203 S16 O20 DOUB N N 12 203 S16 O21 DOUB N N 13 203 N10 C11 DOUB Y N 14 203 C11 N12 SING Y N 15 203 C11 H11 SING N N 16 203 N12 H12 SING N N 17 # 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 203 SMILES ACDLabs 10.04 "O=C2c1c(ncn1)NS(=O)(=O)N2" 203 SMILES_CANONICAL CACTVS 3.341 "O=C1N[S](=O)(=O)Nc2nc[nH]c12" 203 SMILES CACTVS 3.341 "O=C1N[S](=O)(=O)Nc2nc[nH]c12" 203 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)NS(=O)(=O)NC2=O" 203 SMILES "OpenEye OEToolkits" 1.5.0 "c1[nH]c2c(n1)NS(=O)(=O)NC2=O" 203 InChI InChI 1.03 "InChI=1S/C4H4N4O3S/c9-4-2-3(6-1-5-2)7-12(10,11)8-4/h1,7H,(H,5,6)(H,8,9)" 203 InChIKey InChI 1.03 BSAXWMSAVVOOHO-UHFFFAOYSA-N # 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 203 "SYSTEMATIC NAME" ACDLabs 10.04 "1,5-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide" 203 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,2-dioxo-1,5-dihydroimidazo[5,4-d][1,2,6]thiadiazin-4-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 203 "Create component" 2005-10-07 RCSB 203 "Modify descriptor" 2011-06-04 RCSB #