data_Q7A # _chem_comp.id Q7A _chem_comp.name "5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 Cl N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-27 _chem_comp.pdbx_modified_date 2019-12-13 _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 232.644 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q7A _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 6UGP _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 Q7A O11 O1 O 0 1 N N N 17.415 -0.616 14.941 -1.066 -3.089 -0.000 O11 Q7A 1 Q7A O12 O2 O 0 1 N N N 15.618 1.303 18.045 -2.467 0.938 1.244 O12 Q7A 2 Q7A O13 O3 O 0 1 N N N 13.480 1.286 16.879 -2.467 0.937 -1.244 O13 Q7A 3 Q7A C01 C1 C 0 1 Y N N 15.165 5.119 15.918 1.504 2.606 -0.001 C01 Q7A 4 Q7A C02 C2 C 0 1 Y N N 16.231 5.193 15.018 2.437 1.585 -0.000 C02 Q7A 5 Q7A C03 C3 C 0 1 Y N N 17.011 4.083 14.808 2.040 0.262 0.000 C03 Q7A 6 Q7A C04 C4 C 0 1 Y N N 16.523 2.873 15.285 0.685 -0.056 0.000 C04 Q7A 7 Q7A C05 C5 C 0 1 Y N N 15.399 2.744 16.054 -0.238 0.992 -0.000 C05 Q7A 8 Q7A C06 C6 C 0 1 Y N N 14.696 3.878 16.342 0.150 2.302 -0.001 C06 Q7A 9 Q7A C08 C7 C 0 1 N N N 16.804 0.267 15.323 -0.972 -1.876 -0.000 C08 Q7A 10 Q7A N07 N1 N 0 1 N N N 17.336 1.629 14.901 0.252 -1.374 0.000 N07 Q7A 11 Q7A N09 N2 N 0 1 N N N 15.596 0.064 16.104 -2.129 -1.174 0.001 N09 Q7A 12 Q7A S10 S1 S 0 1 N N N 14.919 1.343 16.738 -1.941 0.495 0.000 S10 Q7A 13 Q7A CL14 CL1 CL 0 0 N N N 18.537 4.140 13.865 3.229 -1.003 0.000 CL14 Q7A 14 Q7A H011 H1 H 0 0 N N N 14.705 6.024 16.285 1.829 3.636 0.004 H011 Q7A 15 Q7A H021 H2 H 0 0 N N N 16.439 6.114 14.493 3.490 1.825 -0.001 H021 Q7A 16 Q7A H061 H3 H 0 0 N N N 13.774 3.813 16.900 -0.588 3.090 0.004 H061 Q7A 17 Q7A H071 H4 H 0 0 N N N 18.191 1.711 14.388 0.963 -2.034 0.000 H071 Q7A 18 Q7A H1 H5 H 0 1 N N N 15.209 -0.849 16.235 -3.000 -1.602 0.001 H1 Q7A 19 # # 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 Q7A CL14 C03 SING N N 1 Q7A C03 C02 DOUB Y N 2 Q7A C03 C04 SING Y N 3 Q7A N07 C04 SING N N 4 Q7A N07 C08 SING N N 5 Q7A O11 C08 DOUB N N 6 Q7A C02 C01 SING Y N 7 Q7A C04 C05 DOUB Y N 8 Q7A C08 N09 SING N N 9 Q7A C01 C06 DOUB Y N 10 Q7A C05 C06 SING Y N 11 Q7A C05 S10 SING N N 12 Q7A N09 S10 SING N N 13 Q7A S10 O13 DOUB N N 14 Q7A S10 O12 DOUB N N 15 Q7A C01 H011 SING N N 16 Q7A C02 H021 SING N N 17 Q7A C06 H061 SING N N 18 Q7A N07 H071 SING N N 19 Q7A N09 H1 SING N N 20 # # 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 Q7A SMILES ACDLabs 12.01 "O=C2NS(=O)(=O)c1c(c(ccc1)Cl)N2" Q7A InChI InChI 1.03 "InChI=1S/C7H5ClN2O3S/c8-4-2-1-3-5-6(4)9-7(11)10-14(5,12)13/h1-3H,(H2,9,10,11)" Q7A InChIKey InChI 1.03 LHWAXFMPTHUVQY-UHFFFAOYSA-N Q7A SMILES_CANONICAL CACTVS 3.385 "Clc1cccc2c1NC(=O)N[S]2(=O)=O" Q7A SMILES CACTVS 3.385 "Clc1cccc2c1NC(=O)N[S]2(=O)=O" Q7A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)Cl)NC(=O)NS2(=O)=O" Q7A SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)Cl)NC(=O)NS2(=O)=O" # # 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 Q7A "SYSTEMATIC NAME" ACDLabs 12.01 "5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione" Q7A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-chloranyl-1,1-bis(oxidanylidene)-4~{H}-1$l^{6},2,4-benzothiadiazin-3-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 Q7A "Create component" 2019-09-27 RCSB Q7A "Initial release" 2019-12-18 RCSB ##