data_8GE # _chem_comp.id 8GE _chem_comp.name "4-(1~{H}-indol-2-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-06 _chem_comp.pdbx_modified_date 2017-12-22 _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 272.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8GE _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 5N1S _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 8GE S1 S1 S 0 1 N N N -5.967 0.858 16.772 -4.393 -0.011 -0.080 S1 8GE 1 8GE O1 O1 O 0 1 N N N -5.452 0.975 18.122 -4.776 -1.264 -0.630 O1 8GE 2 8GE O2 O2 O 0 1 N N N -7.379 0.980 16.540 -4.802 1.235 -0.628 O2 8GE 3 8GE N3 N1 N 0 1 N N N -5.425 -0.503 16.064 -4.901 -0.018 1.496 N3 8GE 4 8GE C4 C1 C 0 1 Y N N -5.253 2.246 15.932 -2.632 0.007 -0.061 C4 8GE 5 8GE C5 C2 C 0 1 Y N N -6.018 3.369 15.559 -1.931 -1.186 -0.055 C5 8GE 6 8GE C6 C3 C 0 1 Y N N -5.387 4.485 15.020 -0.551 -1.179 -0.040 C6 8GE 7 8GE C7 C4 C 0 1 Y N N -4.016 4.514 14.845 0.137 0.035 -0.031 C7 8GE 8 8GE C8 C5 C 0 1 Y N N -3.286 3.395 15.150 -0.576 1.235 -0.038 C8 8GE 9 8GE C9 C6 C 0 1 Y N N -3.879 2.278 15.723 -1.955 1.214 -0.058 C9 8GE 10 8GE C3 C7 C 0 1 Y N N -0.280 8.845 12.959 6.169 0.670 0.037 C3 8GE 11 8GE C2 C8 C 0 1 Y N N -1.233 9.709 13.513 6.140 -0.719 0.036 C2 8GE 12 8GE C41 C9 C 0 1 Y N N -0.488 7.465 12.951 5.008 1.388 0.025 C41 8GE 13 8GE C51 C10 C 0 1 Y N N -1.633 6.959 13.564 3.779 0.721 0.011 C51 8GE 14 8GE C91 C11 C 0 1 Y N N -2.126 5.630 13.736 2.386 1.166 -0.005 C91 8GE 15 8GE C61 C12 C 0 1 Y N N -2.563 7.815 14.145 3.744 -0.686 0.009 C61 8GE 16 8GE C1 C13 C 0 1 Y N N -2.390 9.223 14.110 4.941 -1.396 0.016 C1 8GE 17 8GE N7 N2 N 0 1 Y N N -3.621 7.017 14.685 2.421 -1.066 -0.006 N7 8GE 18 8GE C81 C14 C 0 1 Y N N -3.297 5.685 14.410 1.616 0.050 -0.015 C81 8GE 19 8GE H1 H1 H 0 1 N N N -5.818 -1.299 16.525 -4.250 -0.012 2.215 H1 8GE 20 8GE H2 H2 H 0 1 N N N -5.696 -0.509 15.101 -5.849 -0.028 1.700 H2 8GE 21 8GE H3 H3 H 0 1 N N N -7.090 3.363 15.691 -2.465 -2.125 -0.061 H3 8GE 22 8GE H4 H4 H 0 1 N N N -5.977 5.343 14.734 -0.005 -2.111 -0.035 H4 8GE 23 8GE H5 H5 H 0 1 N N N -2.227 3.382 14.940 -0.049 2.177 -0.031 H5 8GE 24 8GE H6 H6 H 0 1 N N N -3.271 1.432 16.007 -2.508 2.141 -0.064 H6 8GE 25 8GE H7 H7 H 0 1 N N N 0.626 9.251 12.533 7.118 1.185 0.053 H7 8GE 26 8GE H8 H8 H 0 1 N N N -1.065 10.775 13.475 7.067 -1.273 0.050 H8 8GE 27 8GE H9 H9 H 0 1 N N N 0.223 6.803 12.480 5.038 2.468 0.026 H9 8GE 28 8GE H10 H10 H 0 1 N N N -1.643 4.730 13.386 2.038 2.188 -0.009 H10 8GE 29 8GE H11 H11 H 0 1 N N N -3.128 9.890 14.530 4.929 -2.476 0.015 H11 8GE 30 8GE H12 H12 H 0 1 N N N -4.433 7.348 15.165 2.103 -1.982 -0.011 H12 8GE 31 # 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 8GE C41 C3 DOUB Y N 1 8GE C41 C51 SING Y N 2 8GE C3 C2 SING Y N 3 8GE C2 C1 DOUB Y N 4 8GE C51 C91 SING Y N 5 8GE C51 C61 DOUB Y N 6 8GE C91 C81 DOUB Y N 7 8GE C1 C61 SING Y N 8 8GE C61 N7 SING Y N 9 8GE C81 N7 SING Y N 10 8GE C81 C7 SING N N 11 8GE C7 C6 DOUB Y N 12 8GE C7 C8 SING Y N 13 8GE C6 C5 SING Y N 14 8GE C8 C9 DOUB Y N 15 8GE C5 C4 DOUB Y N 16 8GE C9 C4 SING Y N 17 8GE C4 S1 SING N N 18 8GE N3 S1 SING N N 19 8GE O2 S1 DOUB N N 20 8GE S1 O1 DOUB N N 21 8GE N3 H1 SING N N 22 8GE N3 H2 SING N N 23 8GE C5 H3 SING N N 24 8GE C6 H4 SING N N 25 8GE C8 H5 SING N N 26 8GE C9 H6 SING N N 27 8GE C3 H7 SING N N 28 8GE C2 H8 SING N N 29 8GE C41 H9 SING N N 30 8GE C91 H10 SING N N 31 8GE C1 H11 SING N N 32 8GE N7 H12 SING N N 33 # 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 8GE InChI InChI 1.03 "InChI=1S/C14H12N2O2S/c15-19(17,18)12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9,16H,(H2,15,17,18)" 8GE InChIKey InChI 1.03 FQMXYEJYLSYDSS-UHFFFAOYSA-N 8GE SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2[nH]c3ccccc3c2" 8GE SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)c2[nH]c3ccccc3c2" 8GE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc([nH]2)c3ccc(cc3)S(=O)(=O)N" 8GE SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc([nH]2)c3ccc(cc3)S(=O)(=O)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 8GE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(1~{H}-indol-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 8GE "Create component" 2017-02-06 EBI 8GE "Initial release" 2017-12-27 RCSB #