data_7O8 # _chem_comp.id 7O8 _chem_comp.name "5-[(4-chlorophenyl)methylsulfanyl]thiophene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 Cl N O2 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-01 _chem_comp.pdbx_modified_date 2017-12-01 _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 319.851 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7O8 _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 5MJN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7O8 CL CL1 CL 0 0 N N N -1.299 11.444 13.946 -7.276 -0.241 0.020 CL 7O8 1 7O8 C17 C1 C 0 1 Y N N -1.843 9.798 13.521 -5.541 -0.280 0.002 C17 7O8 2 7O8 C16 C2 C 0 1 Y N N -2.425 9.297 12.315 -4.859 -0.222 -1.201 C16 7O8 3 7O8 C15 C3 C 0 1 Y N N -2.790 7.911 12.333 -3.478 -0.254 -1.214 C15 7O8 4 7O8 C18 C4 C 0 1 Y N N -1.578 9.090 14.692 -4.838 -0.364 1.191 C18 7O8 5 7O8 C19 C5 C 0 1 Y N N -2.010 7.814 14.718 -3.457 -0.396 1.176 C19 7O8 6 7O8 C14 C6 C 0 1 Y N N -2.412 7.168 13.589 -2.776 -0.344 -0.026 C14 7O8 7 7O8 C13 C7 C 0 1 N N N -2.947 5.788 13.621 -1.270 -0.379 -0.041 C13 7O8 8 7O8 S12 S1 S 0 1 N N N -4.830 5.681 13.720 -0.624 1.313 0.057 S12 7O8 9 7O8 C10 C8 C 0 1 Y N N -4.813 4.242 14.677 1.121 1.074 0.027 C10 7O8 10 7O8 C9 C9 C 0 1 Y N N -3.711 3.414 14.760 2.038 2.052 0.080 C9 7O8 11 7O8 C8 C10 C 0 1 Y N N -3.883 2.321 15.581 3.352 1.617 0.042 C8 7O8 12 7O8 S11 S2 S 0 1 Y N N -6.153 3.535 15.439 1.930 -0.485 -0.068 S11 7O8 13 7O8 C7 C11 C 0 1 Y N N -5.350 2.176 15.812 3.506 0.296 -0.040 C7 7O8 14 7O8 S1 S3 S 0 1 N N N -6.066 0.929 16.858 5.054 -0.543 -0.105 S1 7O8 15 7O8 O2 O1 O 0 1 N N N -5.465 1.086 18.117 4.805 -1.797 -0.725 O2 7O8 16 7O8 O3 O2 O 0 1 N N N -7.447 1.081 16.712 5.998 0.396 -0.602 O3 7O8 17 7O8 N4 N1 N 0 1 N N N -5.657 -0.498 16.147 5.499 -0.873 1.456 N4 7O8 18 7O8 H1 H1 H 0 1 N N N -2.579 9.922 11.448 -5.407 -0.153 -2.129 H1 7O8 19 7O8 H2 H2 H 0 1 N N N -3.298 7.434 11.508 -2.946 -0.209 -2.153 H2 7O8 20 7O8 H3 H3 H 0 1 N N N -1.058 9.537 15.527 -5.370 -0.404 2.131 H3 7O8 21 7O8 H4 H4 H 0 1 N N N -2.038 7.289 15.661 -2.908 -0.461 2.105 H4 7O8 22 7O8 H5 H5 H 0 1 N N N -2.621 5.272 12.706 -0.911 -0.955 0.812 H5 7O8 23 7O8 H6 H6 H 0 1 N N N -2.527 5.277 14.500 -0.927 -0.846 -0.965 H6 7O8 24 7O8 H8 H8 H 0 1 N N N -2.792 3.607 14.226 1.772 3.097 0.146 H8 7O8 25 7O8 H10 H10 H 0 1 N N N -3.104 1.689 15.981 4.190 2.297 0.076 H10 7O8 26 7O8 H13 H13 H 0 1 N N N -6.028 -1.256 16.683 6.037 -1.656 1.651 H13 7O8 27 7O8 H14 H14 H 0 1 N N N -6.033 -0.529 15.221 5.221 -0.283 2.174 H14 7O8 28 # 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 7O8 C16 C15 DOUB Y N 1 7O8 C16 C17 SING Y N 2 7O8 C15 C14 SING Y N 3 7O8 C17 CL SING N N 4 7O8 C17 C18 DOUB Y N 5 7O8 C14 C13 SING N N 6 7O8 C14 C19 DOUB Y N 7 7O8 C13 S12 SING N N 8 7O8 S12 C10 SING N N 9 7O8 C10 C9 DOUB Y N 10 7O8 C10 S11 SING Y N 11 7O8 C18 C19 SING Y N 12 7O8 C9 C8 SING Y N 13 7O8 S11 C7 SING Y N 14 7O8 C8 C7 DOUB Y N 15 7O8 C7 S1 SING N N 16 7O8 N4 S1 SING N N 17 7O8 O3 S1 DOUB N N 18 7O8 S1 O2 DOUB N N 19 7O8 C16 H1 SING N N 20 7O8 C15 H2 SING N N 21 7O8 C18 H3 SING N N 22 7O8 C19 H4 SING N N 23 7O8 C13 H5 SING N N 24 7O8 C13 H6 SING N N 25 7O8 C9 H8 SING N N 26 7O8 C8 H10 SING N N 27 7O8 N4 H13 SING N N 28 7O8 N4 H14 SING N N 29 # 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 7O8 InChI InChI 1.03 "InChI=1S/C11H10ClNO2S3/c12-9-3-1-8(2-4-9)7-16-10-5-6-11(17-10)18(13,14)15/h1-6H,7H2,(H2,13,14,15)" 7O8 InChIKey InChI 1.03 YITSBZGLCZKZEB-UHFFFAOYSA-N 7O8 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1sc(SCc2ccc(Cl)cc2)cc1" 7O8 SMILES CACTVS 3.385 "N[S](=O)(=O)c1sc(SCc2ccc(Cl)cc2)cc1" 7O8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CSc2ccc(s2)S(=O)(=O)N)Cl" 7O8 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CSc2ccc(s2)S(=O)(=O)N)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 7O8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[(4-chlorophenyl)methylsulfanyl]thiophene-2-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 7O8 "Create component" 2016-12-01 EBI 7O8 "Initial release" 2017-12-06 RCSB #