data_6YQ # _chem_comp.id 6YQ _chem_comp.name "4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 Cl 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 2016-07-27 _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 349.792 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6YQ _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 5LL9 _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 6YQ CL1 CL1 CL 0 0 N N N 4.462 8.841 -33.778 3.564 -2.121 -0.679 CL15 6YQ 1 6YQ C6 C1 C 0 1 Y N N 4.719 9.645 -35.277 2.517 -0.774 -0.360 C6 6YQ 2 6YQ C1 C2 C 0 1 Y N N 5.617 9.117 -36.275 3.047 0.421 0.099 C1 6YQ 3 6YQ S7 S1 S 0 1 N N N 6.378 7.469 -36.039 4.784 0.567 0.356 S7 6YQ 4 6YQ O9 O1 O 0 1 N N N 7.209 7.541 -34.856 5.008 1.879 0.853 O9 6YQ 5 6YQ N10 N1 N 0 1 N N N 7.275 7.117 -37.367 5.188 -0.473 1.581 N10 6YQ 6 6YQ O8 O2 O 0 1 N N N 5.210 6.537 -36.005 5.407 0.064 -0.818 O8 6YQ 7 6YQ C5 C3 C 0 1 Y N N 4.123 10.821 -35.487 1.158 -0.894 -0.568 C5 6YQ 8 6YQ C4 C4 C 0 1 Y N N 4.335 11.590 -36.581 0.316 0.193 -0.310 C4 6YQ 9 6YQ C3 C5 C 0 1 Y N N 5.166 11.114 -37.596 0.860 1.394 0.158 C3 6YQ 10 6YQ C2 C6 C 0 1 Y N N 5.834 9.867 -37.452 2.220 1.500 0.356 C2 6YQ 11 6YQ C11 C7 C 0 1 N N N 3.647 12.923 -36.644 -1.134 0.074 -0.530 C11 6YQ 12 6YQ O12 O3 O 0 1 N N N 3.011 13.317 -35.634 -1.602 -0.968 -0.936 O12 6YQ 13 6YQ C13 C8 C 0 1 N N N 3.929 13.756 -37.818 -2.037 1.247 -0.251 C13 6YQ 14 6YQ N14 N2 N 0 1 Y N N 3.379 15.116 -37.510 -3.424 0.878 -0.547 N14 6YQ 15 6YQ C18 C9 C 0 1 Y N N 4.017 16.217 -37.042 -4.299 0.235 0.305 C18 6YQ 16 6YQ C20 C10 C 0 1 Y N N 5.357 16.422 -36.715 -4.205 -0.246 1.605 C20 6YQ 17 6YQ C21 C11 C 0 1 Y N N 5.763 17.737 -36.326 -5.295 -0.858 2.186 C21 6YQ 18 6YQ C22 C12 C 0 1 Y N N 4.802 18.784 -36.205 -6.483 -0.997 1.482 C22 6YQ 19 6YQ C23 C13 C 0 1 Y N N 3.459 18.492 -36.495 -6.593 -0.530 0.203 C23 6YQ 20 6YQ C19 C14 C 0 1 Y N N 3.086 17.222 -36.892 -5.501 0.094 -0.407 C19 6YQ 21 6YQ N17 N3 N 0 1 Y N N 1.837 16.771 -37.218 -5.303 0.647 -1.632 N17 6YQ 22 6YQ C16 C15 C 0 1 Y N N 2.045 15.466 -37.590 -4.089 1.110 -1.710 C16 6YQ 23 6YQ H1 H1 H 0 1 N N N 7.699 6.218 -37.255 4.502 -1.013 2.003 H1 6YQ 24 6YQ H2 H2 H 0 1 N N N 6.686 7.109 -38.175 6.109 -0.541 1.875 H2 6YQ 25 6YQ H3 H3 H 0 1 N N N 3.431 11.180 -34.740 0.745 -1.824 -0.930 H3 6YQ 26 6YQ H4 H4 H 0 1 N N N 5.302 11.696 -38.496 0.216 2.237 0.359 H4 6YQ 27 6YQ H5 H5 H 0 1 N N N 6.493 9.501 -38.226 2.641 2.427 0.717 H5 6YQ 28 6YQ H6 H6 H 0 1 N N N 3.436 13.339 -38.709 -1.952 1.530 0.798 H6 6YQ 29 6YQ H7 H7 H 0 1 N N N 5.014 13.814 -37.992 -1.744 2.089 -0.878 H7 6YQ 30 6YQ H8 H8 H 0 1 N N N 6.068 15.610 -36.754 -3.283 -0.141 2.157 H8 6YQ 31 6YQ H9 H9 H 0 1 N N N 6.804 17.939 -36.122 -5.224 -1.232 3.197 H9 6YQ 32 6YQ H10 H10 H 0 1 N N N 5.099 19.776 -35.898 -7.328 -1.479 1.949 H10 6YQ 33 6YQ H11 H11 H 0 1 N N N 2.712 19.267 -36.407 -7.522 -0.644 -0.337 H11 6YQ 34 6YQ H12 H12 H 0 1 N N N 1.261 14.794 -37.907 -3.671 1.604 -2.575 H12 6YQ 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 6YQ C13 N14 SING N N 1 6YQ C13 C11 SING N N 2 6YQ C3 C2 DOUB Y N 3 6YQ C3 C4 SING Y N 4 6YQ C16 N14 SING Y N 5 6YQ C16 N17 DOUB Y N 6 6YQ N14 C18 SING Y N 7 6YQ C2 C1 SING Y N 8 6YQ N10 S7 SING N N 9 6YQ N17 C19 SING Y N 10 6YQ C18 C19 DOUB Y N 11 6YQ C18 C20 SING Y N 12 6YQ C19 C23 SING Y N 13 6YQ C20 C21 DOUB Y N 14 6YQ C11 C4 SING N N 15 6YQ C11 O12 DOUB N N 16 6YQ C4 C5 DOUB Y N 17 6YQ C23 C22 DOUB Y N 18 6YQ C21 C22 SING Y N 19 6YQ C1 S7 SING N N 20 6YQ C1 C6 DOUB Y N 21 6YQ S7 O8 DOUB N N 22 6YQ S7 O9 DOUB N N 23 6YQ C5 C6 SING Y N 24 6YQ C6 CL1 SING N N 25 6YQ N10 H1 SING N N 26 6YQ N10 H2 SING N N 27 6YQ C5 H3 SING N N 28 6YQ C3 H4 SING N N 29 6YQ C2 H5 SING N N 30 6YQ C13 H6 SING N N 31 6YQ C13 H7 SING N N 32 6YQ C20 H8 SING N N 33 6YQ C21 H9 SING N N 34 6YQ C22 H10 SING N N 35 6YQ C23 H11 SING N N 36 6YQ C16 H12 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 6YQ InChI InChI 1.03 "InChI=1S/C15H12ClN3O3S/c16-11-7-10(5-6-15(11)23(17,21)22)14(20)8-19-9-18-12-3-1-2-4-13(12)19/h1-7,9H,8H2,(H2,17,21,22)" 6YQ InChIKey InChI 1.03 SWJLGRBJIPSPCI-UHFFFAOYSA-N 6YQ SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1Cl)C(=O)Cn2cnc3ccccc23" 6YQ SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1Cl)C(=O)Cn2cnc3ccccc23" 6YQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)ncn2CC(=O)c3ccc(c(c3)Cl)S(=O)(=O)N" 6YQ SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)ncn2CC(=O)c3ccc(c(c3)Cl)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 6YQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-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 6YQ "Create component" 2016-07-27 EBI 6YQ "Initial release" 2017-08-16 RCSB #