data_94V # _chem_comp.id 94V _chem_comp.name "N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-2-chlorobenzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 Br Cl 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 396.668 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 94V _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 5PZY _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 94V C5 C1 C 0 1 Y N N 39.661 6.388 -21.711 3.907 -0.100 0.048 C5 94V 1 94V C10 C2 C 0 1 N N N 38.784 10.798 -22.255 -0.710 1.025 0.322 C10 94V 2 94V C2 C3 C 0 1 Y N N 39.544 8.537 -22.721 1.602 0.751 -0.126 C2 94V 3 94V C4 C4 C 0 1 Y N N 40.448 6.541 -22.783 3.024 -0.628 0.899 C4 94V 4 94V C15 C5 C 0 1 Y N N 35.663 12.663 -20.815 -3.480 -1.560 1.342 C15 94V 5 94V C14 C6 C 0 1 Y N N 36.290 13.223 -21.917 -3.544 -0.560 0.391 C14 94V 6 94V C16 C7 C 0 1 Y N N 35.510 13.703 -22.975 -3.832 -0.874 -0.925 C16 94V 7 94V C17 C8 C 0 1 Y N N 34.278 12.568 -20.781 -3.704 -2.875 0.979 C17 94V 8 94V C18 C9 C 0 1 Y N N 34.130 13.606 -22.933 -4.056 -2.190 -1.288 C18 94V 9 94V C19 C10 C 0 1 Y N N 33.520 13.037 -21.831 -3.998 -3.189 -0.335 C19 94V 10 94V N3 N1 N 0 1 Y N N 40.396 7.785 -23.364 1.798 -0.153 0.782 N3 94V 11 94V N7 N2 N 0 1 N N N 39.326 9.841 -23.096 0.382 1.362 -0.392 N7 94V 12 94V N9 N3 N 0 1 N N N 38.636 12.073 -22.772 -1.893 1.618 0.065 N9 94V 13 94V O11 O1 O 0 1 N N N 38.443 10.547 -21.100 -0.628 0.185 1.198 O11 94V 14 94V O12 O2 O 0 1 N N N 38.499 13.117 -20.542 -4.335 1.871 0.313 O12 94V 15 94V O13 O3 O 0 1 N N N 38.482 14.503 -22.578 -2.940 1.101 2.239 O13 94V 16 94V S1 S1 S 0 1 Y N N 38.789 7.807 -21.350 3.063 1.081 -0.951 S1 94V 17 94V S8 S2 S 0 1 N N N 38.065 13.324 -21.887 -3.259 1.116 0.854 S8 94V 18 94V BR6 BR1 BR 0 0 N N N 39.438 4.867 -20.638 5.743 -0.537 -0.061 BR6 94V 19 94V CL20 CL1 CL 0 0 N N N 36.228 14.416 -24.365 -3.914 0.382 -2.121 CL20 94V 20 94V H1 H1 H 0 1 N N N 41.075 5.748 -23.162 3.292 -1.382 1.624 H1 94V 21 94V H2 H2 H 0 1 N N N 36.251 12.301 -19.984 -3.251 -1.315 2.369 H2 94V 22 94V H3 H3 H 0 1 N N N 33.792 12.123 -19.925 -3.649 -3.657 1.722 H3 94V 23 94V H4 H4 H 0 1 N N N 33.534 13.972 -23.756 -4.282 -2.436 -2.315 H4 94V 24 94V H5 H5 H 0 1 N N N 32.443 12.960 -21.793 -4.172 -4.217 -0.618 H5 94V 25 94V H6 H6 H 0 1 N N N 39.572 10.113 -24.026 0.317 2.032 -1.090 H6 94V 26 94V H7 H7 H 0 1 N N N 38.889 12.236 -23.726 -1.943 2.338 -0.583 H7 94V 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 94V CL20 C16 SING N N 1 94V N3 C4 SING Y N 2 94V N3 C2 DOUB Y N 3 94V N7 C2 SING N N 4 94V N7 C10 SING N N 5 94V C16 C18 DOUB Y N 6 94V C16 C14 SING Y N 7 94V C18 C19 SING Y N 8 94V C4 C5 DOUB Y N 9 94V N9 C10 SING N N 10 94V N9 S8 SING N N 11 94V C2 S1 SING Y N 12 94V O13 S8 DOUB N N 13 94V C10 O11 DOUB N N 14 94V C14 S8 SING N N 15 94V C14 C15 DOUB Y N 16 94V S8 O12 DOUB N N 17 94V C19 C17 DOUB Y N 18 94V C5 S1 SING Y N 19 94V C5 BR6 SING N N 20 94V C15 C17 SING Y N 21 94V C4 H1 SING N N 22 94V C15 H2 SING N N 23 94V C17 H3 SING N N 24 94V C18 H4 SING N N 25 94V C19 H5 SING N N 26 94V N7 H6 SING N N 27 94V N9 H7 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 94V SMILES ACDLabs 12.01 "c1(sc(nc1)NC(=O)NS(c2ccccc2Cl)(=O)=O)Br" 94V InChI InChI 1.03 "InChI=1S/C10H7BrClN3O3S2/c11-8-5-13-10(19-8)14-9(16)15-20(17,18)7-4-2-1-3-6(7)12/h1-5H,(H2,13,14,15,16)" 94V InChIKey InChI 1.03 NFXDNHRCLVIUNW-UHFFFAOYSA-N 94V SMILES_CANONICAL CACTVS 3.385 "Clc1ccccc1[S](=O)(=O)NC(=O)Nc2sc(Br)cn2" 94V SMILES CACTVS 3.385 "Clc1ccccc1[S](=O)(=O)NC(=O)Nc2sc(Br)cn2" 94V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br)Cl" 94V SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br)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 94V "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-2-chlorobenzene-1-sulfonamide" 94V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(5-bromanyl-1,3-thiazol-2-yl)-3-(2-chlorophenyl)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 94V "Create component" 2017-04-03 RCSB 94V "Initial release" 2019-01-09 RCSB #