data_D9Z # _chem_comp.id D9Z _chem_comp.name "5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 Cl N3 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-03 _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 275.735 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D9Z _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 3D9Z _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 D9Z O2 O2 O 0 1 N N N -7.433 0.679 16.665 -3.675 0.747 -1.248 O2 D9Z 1 D9Z S1 S1 S 0 1 N N N -6.040 0.434 16.896 -3.435 0.110 -0.000 S1 D9Z 2 D9Z O1 O1 O 0 1 N N N -5.660 0.528 18.267 -3.677 0.737 1.252 O1 D9Z 3 D9Z N3 N3 N 0 1 N N N -5.617 -0.984 16.324 -4.329 -1.284 -0.006 N3 D9Z 4 D9Z C8 C8 C 0 1 Y N N -5.256 1.687 16.170 -1.737 -0.360 -0.001 C8 D9Z 5 D9Z S2 S2 S 0 1 Y N N -5.845 2.955 15.177 -0.405 0.718 0.004 S2 D9Z 6 D9Z N2 N2 N 0 1 Y N N -3.918 1.698 16.311 -1.293 -1.575 0.001 N2 D9Z 7 D9Z N1 N1 N 0 1 Y N N -3.360 2.698 15.557 -0.042 -1.747 0.000 N1 D9Z 8 D9Z C7 C7 C 0 1 Y N N -4.221 3.480 14.885 0.690 -0.665 -0.000 C7 D9Z 9 D9Z C1 C1 C 0 1 Y N N -3.771 4.560 14.123 2.168 -0.609 0.001 C1 D9Z 10 D9Z C6 C6 C 0 1 Y N N -2.418 4.846 14.019 2.913 -1.788 -0.003 C6 D9Z 11 D9Z C2 C2 C 0 1 Y N N -4.680 5.352 13.486 2.823 0.624 0.000 C2 D9Z 12 D9Z C3 C3 C 0 1 Y N N -4.339 6.423 12.690 4.203 0.668 0.001 C3 D9Z 13 D9Z C4 C4 C 0 1 Y N N -2.974 6.710 12.572 4.936 -0.506 0.002 C4 D9Z 14 D9Z C5 C5 C 0 1 Y N N -2.027 5.945 13.230 4.292 -1.730 -0.002 C5 D9Z 15 D9Z CL1 CL1 CL 0 0 N N N -6.376 5.316 13.427 1.905 2.097 -0.002 CL1 D9Z 16 D9Z HN3 HN3 H 0 1 N N N -5.528 -0.930 15.329 -3.884 -2.145 -0.009 HN3 D9Z 17 D9Z HN3A HN3A H 0 0 N N N -4.741 -1.256 16.723 -5.298 -1.238 -0.006 HN3A D9Z 18 D9Z H6 H6 H 0 1 N N N -1.683 4.242 14.530 2.412 -2.745 -0.006 H6 D9Z 19 D9Z H3 H3 H 0 1 N N N -5.088 7.012 12.182 4.712 1.621 -0.000 H3 D9Z 20 D9Z H4 H4 H 0 1 N N N -2.655 7.540 11.959 6.015 -0.466 0.003 H4 D9Z 21 D9Z H5 H5 H 0 1 N N N -0.980 6.193 13.138 4.870 -2.642 -0.005 H5 D9Z 22 # 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 D9Z O2 S1 DOUB N N 1 D9Z S1 O1 DOUB N N 2 D9Z S1 N3 SING N N 3 D9Z S1 C8 SING N N 4 D9Z C8 S2 SING Y N 5 D9Z C8 N2 DOUB Y N 6 D9Z S2 C7 SING Y N 7 D9Z N2 N1 SING Y N 8 D9Z N1 C7 DOUB Y N 9 D9Z C7 C1 SING Y N 10 D9Z C1 C6 DOUB Y N 11 D9Z C1 C2 SING Y N 12 D9Z C6 C5 SING Y N 13 D9Z C2 C3 DOUB Y N 14 D9Z C2 CL1 SING N N 15 D9Z C3 C4 SING Y N 16 D9Z C4 C5 DOUB Y N 17 D9Z N3 HN3 SING N N 18 D9Z N3 HN3A SING N N 19 D9Z C6 H6 SING N N 20 D9Z C3 H3 SING N N 21 D9Z C4 H4 SING N N 22 D9Z C5 H5 SING N N 23 # 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 D9Z SMILES ACDLabs 10.04 "O=S(=O)(c1nnc(s1)c2c(Cl)cccc2)N" D9Z SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)c1sc(nn1)c2ccccc2Cl" D9Z SMILES CACTVS 3.341 "N[S](=O)(=O)c1sc(nn1)c2ccccc2Cl" D9Z SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2nnc(s2)S(=O)(=O)N)Cl" D9Z SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)c2nnc(s2)S(=O)(=O)N)Cl" D9Z InChI InChI 1.03 "InChI=1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)" D9Z InChIKey InChI 1.03 PZVGOWIIHCUHAO-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 D9Z "SYSTEMATIC NAME" ACDLabs 10.04 "5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide" D9Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D9Z "Create component" 2008-06-03 RCSB D9Z "Modify aromatic_flag" 2011-06-04 RCSB D9Z "Modify descriptor" 2011-06-04 RCSB #