data_R1S # _chem_comp.id R1S _chem_comp.name "N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-3-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H9 Cl N2 O2 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-06 _chem_comp.pdbx_modified_date 2014-12-12 _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 380.892 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R1S _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 4RQK _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 R1S CL1 CL01 CL 0 0 N N N -15.817 17.665 -14.327 -6.162 -1.548 0.412 CL01 R1S 1 R1S C02 C02 C 0 1 Y N N -14.468 17.908 -13.263 -4.798 -0.632 -0.148 C02 R1S 2 R1S C03 C03 C 0 1 Y N N -14.645 17.531 -11.941 -3.642 -0.587 0.603 C03 R1S 3 R1S C04 C04 C 0 1 Y N N -13.604 17.709 -11.047 -2.546 0.146 0.157 C04 R1S 4 R1S C05 C05 C 0 1 Y N N -12.390 18.247 -11.456 -2.605 0.843 -1.053 C05 R1S 5 R1S C06 C06 C 0 1 Y N N -12.211 18.631 -12.803 -3.797 0.783 -1.804 C06 R1S 6 R1S C07 C07 C 0 1 Y N N -13.256 18.459 -13.701 -4.867 0.051 -1.354 C07 R1S 7 R1S N08 N08 N 0 1 Y N N -11.377 18.383 -10.417 -1.461 1.499 -1.337 N08 R1S 8 R1S C09 C09 C 0 1 Y N N -11.887 17.923 -9.216 -0.491 1.410 -0.494 C09 R1S 9 R1S N10 N10 N 0 1 N N N -11.245 17.917 -7.953 0.738 2.021 -0.640 N10 R1S 10 R1S S11 S11 S 0 1 N N N -9.902 17.069 -7.682 1.858 1.931 0.577 S11 R1S 11 R1S O12 O12 O 0 1 N N N -8.830 17.452 -8.556 3.011 2.619 0.114 O12 R1S 12 R1S O13 O13 O 0 1 N N N -9.332 17.291 -6.384 1.176 2.275 1.776 O13 R1S 13 R1S C14 C14 C 0 1 Y N N -10.525 15.439 -7.925 2.319 0.238 0.736 C14 R1S 14 R1S C15 C15 C 0 1 Y N N -11.657 14.866 -7.268 2.076 -0.465 1.825 C15 R1S 15 R1S S16 S16 S 0 1 Y N N -11.872 13.331 -7.841 2.657 -2.111 1.668 S16 R1S 16 R1S C17 C17 C 0 1 Y N N -10.624 13.230 -8.936 3.256 -1.816 0.040 C17 R1S 17 R1S C18 C18 C 0 1 Y N N -10.162 12.235 -9.787 3.901 -2.669 -0.860 C18 R1S 18 R1S C19 C19 C 0 1 Y N N -9.053 12.506 -10.592 4.274 -2.210 -2.101 C19 R1S 19 R1S C20 C20 C 0 1 Y N N -8.380 13.743 -10.562 4.014 -0.897 -2.467 C20 R1S 20 R1S C21 C21 C 0 1 Y N N -8.834 14.724 -9.716 3.388 -0.049 -1.605 C21 R1S 21 R1S C22 C22 C 0 1 Y N N -9.953 14.456 -8.904 2.992 -0.493 -0.325 C22 R1S 22 R1S S23 S23 S 0 1 Y N N -13.446 17.374 -9.434 -0.954 0.400 0.869 S23 R1S 23 R1S H1 H1 H 0 1 N N N -15.582 17.105 -11.614 -3.587 -1.122 1.540 H1 R1S 24 R1S H2 H2 H 0 1 N N N -11.273 19.053 -13.131 -3.868 1.313 -2.743 H2 R1S 25 R1S H3 H3 H 0 1 N N N -13.135 18.749 -14.734 -5.773 0.009 -1.941 H3 R1S 26 R1S H4 H4 H 0 1 N N N -11.020 18.870 -7.749 0.946 2.504 -1.455 H4 R1S 27 R1S H5 H5 H 0 1 N N N -12.269 15.353 -6.523 1.581 -0.075 2.703 H5 R1S 28 R1S H6 H6 H 0 1 N N N -10.650 11.272 -9.826 4.106 -3.692 -0.580 H6 R1S 29 R1S H7 H7 H 0 1 N N N -8.698 11.738 -11.263 4.771 -2.873 -2.793 H7 R1S 30 R1S H8 H8 H 0 1 N N N -7.521 13.917 -11.194 4.310 -0.544 -3.444 H8 R1S 31 R1S H9 H9 H 0 1 N N N -8.342 15.684 -9.674 3.192 0.971 -1.903 H9 R1S 32 # 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 R1S CL1 C02 SING N N 1 R1S C07 C02 DOUB Y N 2 R1S C07 C06 SING Y N 3 R1S C02 C03 SING Y N 4 R1S C06 C05 DOUB Y N 5 R1S C03 C04 DOUB Y N 6 R1S C05 C04 SING Y N 7 R1S C05 N08 SING Y N 8 R1S C04 S23 SING Y N 9 R1S C19 C20 DOUB Y N 10 R1S C19 C18 SING Y N 11 R1S C20 C21 SING Y N 12 R1S N08 C09 DOUB Y N 13 R1S C18 C17 DOUB Y N 14 R1S C21 C22 DOUB Y N 15 R1S S23 C09 SING Y N 16 R1S C09 N10 SING N N 17 R1S C17 C22 SING Y N 18 R1S C17 S16 SING Y N 19 R1S C22 C14 SING Y N 20 R1S O12 S11 DOUB N N 21 R1S N10 S11 SING N N 22 R1S C14 S11 SING N N 23 R1S C14 C15 DOUB Y N 24 R1S S16 C15 SING Y N 25 R1S S11 O13 DOUB N N 26 R1S C03 H1 SING N N 27 R1S C06 H2 SING N N 28 R1S C07 H3 SING N N 29 R1S N10 H4 SING N N 30 R1S C15 H5 SING N N 31 R1S C18 H6 SING N N 32 R1S C19 H7 SING N N 33 R1S C20 H8 SING N N 34 R1S C21 H9 SING N N 35 # 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 R1S SMILES ACDLabs 12.01 "O=S(=O)(c1c2ccccc2sc1)Nc3nc4ccc(Cl)cc4s3" R1S InChI InChI 1.03 "InChI=1S/C15H9ClN2O2S3/c16-9-5-6-11-13(7-9)22-15(17-11)18-23(19,20)14-8-21-12-4-2-1-3-10(12)14/h1-8H,(H,17,18)" R1S InChIKey InChI 1.03 VLGMTYRMKMVUHJ-UHFFFAOYSA-N R1S SMILES_CANONICAL CACTVS 3.385 "Clc1ccc2nc(N[S](=O)(=O)c3csc4ccccc34)sc2c1" R1S SMILES CACTVS 3.385 "Clc1ccc2nc(N[S](=O)(=O)c3csc4ccccc34)sc2c1" R1S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(cs2)S(=O)(=O)Nc3nc4ccc(cc4s3)Cl" R1S SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(cs2)S(=O)(=O)Nc3nc4ccc(cc4s3)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 R1S "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-3-sulfonamide" R1S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(6-chloranyl-1,3-benzothiazol-2-yl)-1-benzothiophene-3-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 R1S "Create component" 2014-11-06 RCSB R1S "Initial release" 2014-12-17 RCSB #