data_94Y # _chem_comp.id 94Y _chem_comp.name "N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,4-dichlorobenzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H6 Br Cl2 N3 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-03 _chem_comp.pdbx_modified_date 2019-01-04 _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 431.113 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 94Y _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 5PZZ _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 94Y C5 C1 C 0 1 N N N 38.405 10.733 -22.403 -0.137 1.650 -0.109 C5 94Y 1 94Y C8 C2 C 0 1 Y N N 35.919 13.212 -22.097 2.977 0.826 0.429 C8 94Y 2 94Y C9 C3 C 0 1 Y N N 39.463 6.348 -21.834 -4.439 -0.383 -0.001 C9 94Y 3 94Y C10 C4 C 0 1 Y N N 35.232 12.833 -20.945 3.886 0.434 -0.535 C10 94Y 4 94Y C2 C5 C 0 1 Y N N 39.191 8.464 -22.884 -2.340 0.832 -0.426 C2 94Y 5 94Y C11 C6 C 0 1 Y N N 40.094 6.470 -23.008 -3.493 -0.509 0.933 C11 94Y 6 94Y C15 C7 C 0 1 Y N N 33.158 13.211 -22.116 4.050 -1.722 0.499 C15 94Y 7 94Y C12 C8 C 0 1 Y N N 33.842 12.822 -20.970 4.423 -0.841 -0.502 C12 94Y 8 94Y C17 C9 C 0 1 Y N N 35.237 13.630 -23.223 2.608 -0.052 1.431 C17 94Y 9 94Y C18 C10 C 0 1 Y N N 33.857 13.616 -23.232 3.144 -1.325 1.467 C18 94Y 10 94Y N3 N1 N 0 1 N N N 38.255 11.974 -22.906 0.916 2.378 -0.531 N3 94Y 11 94Y N6 N2 N 0 1 N N N 38.945 9.769 -23.256 -1.256 1.587 -0.859 N6 94Y 12 94Y N7 N3 N 0 1 Y N N 39.954 7.692 -23.614 -2.379 0.154 0.677 N7 94Y 13 94Y O13 O1 O 0 1 N N N 38.134 13.158 -20.725 1.877 2.745 1.712 O13 94Y 14 94Y O14 O2 O 0 1 N N N 38.105 14.385 -22.865 3.215 3.254 -0.337 O14 94Y 15 94Y O16 O3 O 0 1 N N N 38.040 10.494 -21.263 -0.076 1.047 0.945 O16 94Y 16 94Y S1 S1 S 0 1 N N N 37.688 13.266 -22.080 2.293 2.450 0.386 S1 94Y 17 94Y S4 S2 S 0 1 Y N N 38.641 7.781 -21.399 -3.816 0.664 -1.273 S4 94Y 18 94Y BR1 BR1 BR 0 0 N N N 39.403 4.858 -20.706 -6.147 -1.194 0.033 BR1 94Y 19 94Y CL20 CL1 CL 0 0 N N N 32.965 12.340 -19.547 5.564 -1.334 -1.713 CL20 94Y 20 94Y CL21 CL2 CL 0 0 N N N 31.394 13.219 -22.162 4.723 -3.322 0.542 CL21 94Y 21 94Y H1 H1 H 0 1 N N N 35.769 12.553 -20.051 4.176 1.122 -1.316 H1 94Y 22 94Y H2 H2 H 0 1 N N N 40.670 5.667 -23.445 -3.627 -1.104 1.824 H2 94Y 23 94Y H3 H3 H 0 1 N N N 35.781 13.966 -24.093 1.901 0.257 2.187 H3 94Y 24 94Y H4 H4 H 0 1 N N N 33.322 13.924 -24.118 2.856 -2.011 2.250 H4 94Y 25 94Y H5 H5 H 0 1 N N N 38.511 12.116 -23.862 0.868 2.859 -1.372 H5 94Y 26 94Y H6 H6 H 0 1 N N N 39.167 10.041 -24.192 -1.304 2.068 -1.699 H6 94Y 27 # 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 94Y N7 C11 SING Y N 1 94Y N7 C2 DOUB Y N 2 94Y N6 C2 SING N N 3 94Y N6 C5 SING N N 4 94Y C18 C17 DOUB Y N 5 94Y C18 C15 SING Y N 6 94Y C17 C8 SING Y N 7 94Y C11 C9 DOUB Y N 8 94Y N3 C5 SING N N 9 94Y N3 S1 SING N N 10 94Y C2 S4 SING Y N 11 94Y O14 S1 DOUB N N 12 94Y C5 O16 DOUB N N 13 94Y CL21 C15 SING N N 14 94Y C15 C12 DOUB Y N 15 94Y C8 S1 SING N N 16 94Y C8 C10 DOUB Y N 17 94Y S1 O13 DOUB N N 18 94Y C9 S4 SING Y N 19 94Y C9 BR1 SING N N 20 94Y C12 C10 SING Y N 21 94Y C12 CL20 SING N N 22 94Y C10 H1 SING N N 23 94Y C11 H2 SING N N 24 94Y C17 H3 SING N N 25 94Y C18 H4 SING N N 26 94Y N3 H5 SING N N 27 94Y N6 H6 SING N N 28 # 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 94Y SMILES ACDLabs 12.01 "C(=O)(NS(c1cc(c(cc1)Cl)Cl)(=O)=O)Nc2sc(Br)cn2" 94Y InChI InChI 1.03 "InChI=1S/C10H6BrCl2N3O3S2/c11-8-4-14-10(20-8)15-9(17)16-21(18,19)5-1-2-6(12)7(13)3-5/h1-4H,(H2,14,15,16,17)" 94Y InChIKey InChI 1.03 POUXHUUOMBBCQP-UHFFFAOYSA-N 94Y SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(cc1Cl)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2" 94Y SMILES CACTVS 3.385 "Clc1ccc(cc1Cl)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2" 94Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1S(=O)(=O)NC(=O)Nc2ncc(s2)Br)Cl)Cl" 94Y SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1S(=O)(=O)NC(=O)Nc2ncc(s2)Br)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 94Y "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,4-dichlorobenzene-1-sulfonamide" 94Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(5-bromanyl-1,3-thiazol-2-yl)-3-(3,4-dichlorophenyl)sulfonyl-urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 94Y "Create component" 2017-04-03 RCSB 94Y "Initial release" 2019-01-09 RCSB #