data_A37 # _chem_comp.id A37 _chem_comp.name "2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 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 2006-01-25 _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 377.630 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A37 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FHY _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 A37 C C C 0 1 Y N N 48.866 -7.477 22.140 2.995 -1.087 1.845 C A37 1 A37 C2 C2 C 0 1 Y N N 47.454 -7.269 21.896 2.636 -2.350 1.413 C2 A37 2 A37 C3 C3 C 0 1 Y N N 46.975 -5.946 21.817 2.065 -2.516 0.163 C3 A37 3 A37 C4 C4 C 0 1 Y N N 47.873 -4.812 21.983 1.855 -1.420 -0.653 C4 A37 4 A37 C5 C5 C 0 1 Y N N 49.278 -5.042 22.232 2.215 -0.157 -0.221 C5 A37 5 A37 C6 C6 C 0 1 Y N N 49.767 -6.357 22.308 2.791 0.009 1.026 C6 A37 6 A37 S S S 0 1 N N N 50.325 -3.629 22.438 1.947 1.240 -1.260 S A37 7 A37 O O O 0 1 N N N 49.465 -2.407 22.277 3.171 1.960 -1.262 O A37 8 A37 O9 O9 O 0 1 N N N 51.523 -3.753 21.488 1.284 0.741 -2.414 O9 A37 9 A37 N N N 0 1 N N N 50.983 -3.629 24.019 0.849 2.220 -0.500 N A37 10 A37 C11 C11 C 0 1 Y N N 50.304 -3.019 25.226 -0.428 1.766 -0.260 C11 A37 11 A37 N12 N12 N 0 1 Y N N 49.004 -2.549 25.276 -0.908 0.622 -0.676 N12 A37 12 A37 C13 C13 C 0 1 Y N N 48.761 -2.070 26.593 -2.197 0.510 -0.254 C13 A37 13 A37 C14 C14 C 0 1 Y N N 47.631 -1.491 27.252 -3.175 -0.475 -0.395 C14 A37 14 A37 C15 C15 C 0 1 Y N N 47.749 -1.116 28.640 -4.422 -0.285 0.162 C15 A37 15 A37 CL1 CL1 CL 0 0 N N N 46.391 -0.415 29.458 -5.643 -1.507 -0.018 CL1 A37 16 A37 C17 C17 C 0 1 Y N N 48.972 -1.315 29.365 -4.705 0.873 0.870 C17 A37 17 A37 C18 C18 C 0 1 Y N N 50.114 -1.906 28.709 -3.744 1.853 1.021 C18 A37 18 A37 C19 C19 C 0 1 Y N N 50.022 -2.288 27.342 -2.488 1.680 0.463 C19 A37 19 A37 O20 O20 O 0 1 Y N N 50.940 -2.870 26.461 -1.364 2.434 0.436 O20 A37 20 A37 CL2 CL2 CL 0 0 N N N 45.298 -5.693 21.518 1.614 -4.102 -0.380 CL2 A37 21 A37 CL3 CL3 CL 0 0 N N N 51.463 -6.681 22.605 3.242 1.595 1.569 CL3 A37 22 A37 H H H 0 1 N N N 49.253 -8.484 22.198 3.441 -0.957 2.821 H A37 23 A37 H2 H2 H 0 1 N N N 46.784 -8.108 21.777 2.801 -3.206 2.050 H2 A37 24 A37 H4 H4 H 0 1 N N N 47.491 -3.804 21.920 1.409 -1.550 -1.628 H4 A37 25 A37 HN HN H 0 1 N N N 51.875 -4.061 24.154 1.107 3.113 -0.224 HN A37 26 A37 H14 H14 H 0 1 N N N 46.704 -1.337 26.719 -2.957 -1.381 -0.941 H14 A37 27 A37 H17 H17 H 0 1 N N N 49.038 -1.022 30.402 -5.684 1.011 1.305 H17 A37 28 A37 H18 H18 H 0 1 N N N 51.034 -2.057 29.254 -3.971 2.753 1.573 H18 A37 29 # 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 A37 C C2 SING Y N 1 A37 C C6 DOUB Y N 2 A37 C H SING N N 3 A37 C2 C3 DOUB Y N 4 A37 C2 H2 SING N N 5 A37 C3 C4 SING Y N 6 A37 C3 CL2 SING N N 7 A37 C4 C5 DOUB Y N 8 A37 C4 H4 SING N N 9 A37 C5 C6 SING Y N 10 A37 C5 S SING N N 11 A37 C6 CL3 SING N N 12 A37 S O DOUB N N 13 A37 S O9 DOUB N N 14 A37 S N SING N N 15 A37 N C11 SING N N 16 A37 N HN SING N N 17 A37 C11 N12 DOUB Y N 18 A37 C11 O20 SING Y N 19 A37 N12 C13 SING Y N 20 A37 C13 C14 DOUB Y N 21 A37 C13 C19 SING Y N 22 A37 C14 C15 SING Y N 23 A37 C14 H14 SING N N 24 A37 C15 CL1 SING N N 25 A37 C15 C17 DOUB Y N 26 A37 C17 C18 SING Y N 27 A37 C17 H17 SING N N 28 A37 C18 C19 DOUB Y N 29 A37 C18 H18 SING N N 30 A37 C19 O20 SING Y N 31 # 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 A37 SMILES ACDLabs 10.04 "Clc1cc(c(Cl)cc1)S(=O)(=O)Nc2nc3cc(Cl)ccc3o2" A37 SMILES_CANONICAL CACTVS 3.341 "Clc1ccc2oc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)nc2c1" A37 SMILES CACTVS 3.341 "Clc1ccc2oc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)nc2c1" A37 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1Cl)nc(o2)NS(=O)(=O)c3cc(ccc3Cl)Cl" A37 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1Cl)nc(o2)NS(=O)(=O)c3cc(ccc3Cl)Cl" A37 InChI InChI 1.03 "InChI=1S/C13H7Cl3N2O3S/c14-7-2-4-11-10(5-7)17-13(21-11)18-22(19,20)12-6-8(15)1-3-9(12)16/h1-6H,(H,17,18)" A37 InChIKey InChI 1.03 JCXZHFCBNFFHRC-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 A37 "SYSTEMATIC NAME" ACDLabs 10.04 "2,5-dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzenesulfonamide" A37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,5-dichloro-N-(5-chloro-1,3-benzoxazol-2-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 A37 "Create component" 2006-01-25 RCSB A37 "Modify descriptor" 2011-06-04 RCSB #