data_6YH # _chem_comp.id 6YH _chem_comp.name "4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-26 _chem_comp.pdbx_modified_date 2017-08-11 _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 315.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6YH _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 5LL4 _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 6YH O12 O1 O 0 1 N N N 5.835 8.071 -2.555 -1.294 -0.314 1.463 O12 6YH 1 6YH C11 C1 C 0 1 N N N 6.542 7.097 -2.283 -0.759 -0.425 0.380 C11 6YH 2 6YH C4 C2 C 0 1 Y N N 6.016 5.975 -1.480 0.697 -0.247 0.257 C4 6YH 3 6YH C3 C3 C 0 1 Y N N 4.681 6.039 -1.090 1.467 0.051 1.387 C3 6YH 4 6YH C2 C4 C 0 1 Y N N 4.196 4.992 -0.294 2.830 0.216 1.263 C2 6YH 5 6YH C5 C5 C 0 1 Y N N 6.836 4.930 -1.052 1.318 -0.379 -0.988 C5 6YH 6 6YH C6 C6 C 0 1 Y N N 6.343 3.906 -0.275 2.683 -0.210 -1.096 C6 6YH 7 6YH C1 C7 C 0 1 Y N N 4.982 3.913 0.060 3.437 0.090 0.026 C1 6YH 8 6YH S7 S1 S 0 1 N N N 4.310 2.588 1.018 5.179 0.305 -0.122 S7 6YH 9 6YH O9 O2 O 0 1 N N N 4.906 2.767 2.342 5.580 1.104 0.982 O9 6YH 10 6YH N10 N1 N 0 1 N N N 4.822 1.217 0.369 5.877 -1.181 0.099 N10 6YH 11 6YH O8 O3 O 0 1 N N N 2.907 2.687 0.912 5.426 0.666 -1.474 O8 6YH 12 6YH C13 C8 C 0 1 N N N 8.038 7.106 -2.415 -1.584 -0.751 -0.838 C13 6YH 13 6YH N14 N2 N 0 1 Y N N 8.407 8.340 -3.135 -2.991 -0.884 -0.453 N14 6YH 14 6YH C18 C9 C 0 1 Y N N 8.674 9.513 -2.480 -3.907 0.142 -0.333 C18 6YH 15 6YH C20 C10 C 0 1 Y N N 8.744 9.769 -1.166 -3.846 1.518 -0.508 C20 6YH 16 6YH C21 C11 C 0 1 Y N N 9.105 11.043 -0.750 -4.974 2.283 -0.302 C21 6YH 17 6YH C22 C12 C 0 1 Y N N 9.332 12.051 -1.673 -6.168 1.688 0.080 C22 6YH 18 6YH C23 C13 C 0 1 Y N N 9.279 11.796 -3.030 -6.246 0.335 0.259 C23 6YH 19 6YH C19 C14 C 0 1 Y N N 8.951 10.471 -3.402 -5.116 -0.461 0.055 C19 6YH 20 6YH N17 N3 N 0 1 Y N N 8.828 9.942 -4.643 -4.881 -1.795 0.147 N17 6YH 21 6YH C16 C15 C 0 1 Y N N 8.405 8.652 -4.440 -3.639 -2.042 -0.155 C16 6YH 22 6YH H1 H1 H 0 1 N N N 4.046 6.860 -1.388 0.994 0.150 2.353 H1 6YH 23 6YH H2 H2 H 0 1 N N N 3.174 5.030 0.054 3.426 0.446 2.134 H2 6YH 24 6YH H3 H3 H 0 1 N N N 7.878 4.924 -1.336 0.731 -0.613 -1.864 H3 6YH 25 6YH H4 H4 H 0 1 N N N 6.991 3.114 0.069 3.164 -0.312 -2.057 H4 6YH 26 6YH H5 H5 H 0 1 N N N 4.458 0.445 0.890 6.713 -1.395 -0.343 H5 6YH 27 6YH H6 H6 H 0 1 N N N 4.507 1.158 -0.578 5.449 -1.838 0.670 H6 6YH 28 6YH H7 H7 H 0 1 N N N 8.371 6.225 -2.983 -1.481 0.049 -1.571 H7 6YH 29 6YH H8 H8 H 0 1 N N N 8.504 7.098 -1.419 -1.236 -1.688 -1.272 H8 6YH 30 6YH H9 H9 H 0 1 N N N 8.523 8.997 -0.443 -2.920 1.986 -0.805 H9 6YH 31 6YH H10 H10 H 0 1 N N N 9.210 11.251 0.305 -4.929 3.353 -0.438 H10 6YH 32 6YH H11 H11 H 0 1 N N N 9.553 13.050 -1.327 -7.043 2.299 0.240 H11 6YH 33 6YH H12 H12 H 0 1 N N N 9.476 12.563 -3.764 -7.180 -0.118 0.557 H12 6YH 34 6YH H13 H13 H 0 1 N N N 8.109 7.976 -5.228 -3.188 -3.023 -0.161 H13 6YH 35 # 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 6YH N17 C16 DOUB Y N 1 6YH N17 C19 SING Y N 2 6YH C16 N14 SING Y N 3 6YH C19 C23 DOUB Y N 4 6YH C19 C18 SING Y N 5 6YH N14 C18 SING Y N 6 6YH N14 C13 SING N N 7 6YH C23 C22 SING Y N 8 6YH O12 C11 DOUB N N 9 6YH C18 C20 DOUB Y N 10 6YH C13 C11 SING N N 11 6YH C11 C4 SING N N 12 6YH C22 C21 DOUB Y N 13 6YH C4 C3 DOUB Y N 14 6YH C4 C5 SING Y N 15 6YH C20 C21 SING Y N 16 6YH C3 C2 SING Y N 17 6YH C5 C6 DOUB Y N 18 6YH C2 C1 DOUB Y N 19 6YH C6 C1 SING Y N 20 6YH C1 S7 SING N N 21 6YH N10 S7 SING N N 22 6YH O8 S7 DOUB N N 23 6YH S7 O9 DOUB N N 24 6YH C3 H1 SING N N 25 6YH C2 H2 SING N N 26 6YH C5 H3 SING N N 27 6YH C6 H4 SING N N 28 6YH N10 H5 SING N N 29 6YH N10 H6 SING N N 30 6YH C13 H7 SING N N 31 6YH C13 H8 SING N N 32 6YH C20 H9 SING N N 33 6YH C21 H10 SING N N 34 6YH C22 H11 SING N N 35 6YH C23 H12 SING N N 36 6YH C16 H13 SING N N 37 # 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 6YH InChI InChI 1.03 "InChI=1S/C15H13N3O3S/c16-22(20,21)12-7-5-11(6-8-12)15(19)9-18-10-17-13-3-1-2-4-14(13)18/h1-8,10H,9H2,(H2,16,20,21)" 6YH InChIKey InChI 1.03 OIERKPBIGGJOPY-UHFFFAOYSA-N 6YH SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)Cn2cnc3ccccc23" 6YH SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C(=O)Cn2cnc3ccccc23" 6YH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)ncn2CC(=O)c3ccc(cc3)S(=O)(=O)N" 6YH SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)ncn2CC(=O)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 6YH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-[2-(benzimidazol-1-yl)ethanoyl]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 6YH "Create component" 2016-07-26 EBI 6YH "Initial release" 2017-08-16 RCSB #