data_2BI # _chem_comp.id 2BI _chem_comp.name "2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 Cl3 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 2013-02-06 _chem_comp.pdbx_modified_date 2013-04-12 _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 341.598 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2BI _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 4IZ0 _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 2BI C1 C1 C 0 1 Y N N -26.252 53.874 56.197 -0.378 -0.825 -0.481 C1 BI0 1 2BI C2 C2 C 0 1 Y N N -25.593 55.102 56.304 -0.849 -1.315 0.724 C2 BI0 2 2BI C3 C3 C 0 1 Y N N -24.256 55.209 55.891 -2.014 -0.808 1.269 C3 BI0 3 2BI C4 C4 C 0 1 Y N N -23.581 54.097 55.378 -2.710 0.189 0.609 C4 BI0 4 2BI C5 C5 C 0 1 Y N N -24.242 52.869 55.273 -2.239 0.679 -0.596 C5 BI0 5 2BI C6 C6 C 0 1 Y N N -25.573 52.757 55.684 -1.070 0.175 -1.138 C6 BI0 6 2BI S7 S7 S 0 1 N N N -27.925 53.670 56.722 1.107 -1.472 -1.175 S7 BI0 7 2BI O8 O8 O 0 1 N N N -28.777 54.428 55.824 0.980 -2.886 -1.148 O8 BI0 8 2BI O9 O9 O 0 1 N N N -27.983 53.947 58.150 1.346 -0.735 -2.367 O9 BI0 9 2BI N10 N10 N 0 1 N N N -28.198 52.054 56.526 2.339 -1.092 -0.136 N10 BI0 10 2BI C11 C11 C 0 1 Y N N -28.498 51.447 55.327 2.665 0.239 0.100 C11 BI0 11 2BI N12 N12 N 0 1 Y N N -28.352 50.122 55.179 2.036 1.293 -0.350 N12 BI0 12 2BI O13 O13 O 0 1 Y N N -28.733 49.845 53.868 2.560 2.316 0.027 O13 BI0 13 2BI C14 C14 C 0 1 Y N N -29.099 51.002 53.254 3.631 2.072 0.795 C14 BI0 14 2BI C15 C15 C 0 1 Y N N -28.967 52.042 54.136 3.746 0.727 0.883 C15 BI0 15 2BI C16 C16 C 0 1 N N N -29.532 50.891 51.850 4.529 3.096 1.440 C16 BI0 16 2BI CL7 CL7 CL 0 0 N N N -26.327 56.548 56.898 0.024 -2.567 1.552 CL7 BI0 17 2BI CL8 CL8 CL 0 0 N N N -21.938 54.307 54.891 -4.173 0.825 1.293 CL8 BI0 18 2BI CL9 CL9 CL 0 0 N N N -23.470 51.456 54.649 -3.111 1.930 -1.426 CL9 BI0 19 2BI H1 H1 H 0 1 N N N -23.745 56.157 55.970 -2.382 -1.191 2.210 H1 BI0 20 2BI H2 H2 H 0 1 N N N -26.082 51.807 55.607 -0.702 0.557 -2.079 H2 BI0 21 2BI H3 H3 H 0 1 N N N -28.961 51.836 57.134 2.833 -1.799 0.309 H3 BI0 22 2BI H4 H4 H 0 1 N N N -29.176 53.087 53.959 4.490 0.156 1.418 H4 BI0 23 2BI H5 H5 H 0 1 N N N -29.480 49.839 51.532 4.178 4.096 1.189 H5 BI0 24 2BI H6 H6 H 0 1 N N N -30.567 51.251 51.756 4.511 2.965 2.522 H6 BI0 25 2BI H7 H7 H 0 1 N N N -28.873 51.500 51.214 5.548 2.967 1.075 H7 BI0 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 2BI C16 C14 SING N N 1 2BI C14 O13 SING Y N 2 2BI C14 C15 DOUB Y N 3 2BI O13 N12 SING Y N 4 2BI C15 C11 SING Y N 5 2BI CL9 C5 SING N N 6 2BI CL8 C4 SING N N 7 2BI N12 C11 DOUB Y N 8 2BI C5 C4 DOUB Y N 9 2BI C5 C6 SING Y N 10 2BI C11 N10 SING N N 11 2BI C4 C3 SING Y N 12 2BI C6 C1 DOUB Y N 13 2BI O8 S7 DOUB N N 14 2BI C3 C2 DOUB Y N 15 2BI C1 C2 SING Y N 16 2BI C1 S7 SING N N 17 2BI C2 CL7 SING N N 18 2BI N10 S7 SING N N 19 2BI S7 O9 DOUB N N 20 2BI C3 H1 SING N N 21 2BI C6 H2 SING N N 22 2BI N10 H3 SING N N 23 2BI C15 H4 SING N N 24 2BI C16 H5 SING N N 25 2BI C16 H6 SING N N 26 2BI C16 H7 SING N N 27 # 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 2BI SMILES ACDLabs 12.01 "O=S(=O)(Nc1noc(c1)C)c2cc(Cl)c(Cl)cc2Cl" 2BI InChI InChI 1.03 "InChI=1S/C10H7Cl3N2O3S/c1-5-2-10(14-18-5)15-19(16,17)9-4-7(12)6(11)3-8(9)13/h2-4H,1H3,(H,14,15)" 2BI InChIKey InChI 1.03 HFFXLYHRNRKAPM-UHFFFAOYSA-N 2BI SMILES_CANONICAL CACTVS 3.370 "Cc1onc(N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1" 2BI SMILES CACTVS 3.370 "Cc1onc(N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1" 2BI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(no1)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl" 2BI SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(no1)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl" # 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 2BI "SYSTEMATIC NAME" ACDLabs 12.01 "2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide" 2BI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,4,5-tris(chloranyl)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2BI "Create component" 2013-02-06 RCSB 2BI "Initial release" 2013-04-17 RCSB #