data_7LR # _chem_comp.id 7LR _chem_comp.name "N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-5-chlorophenyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 Cl N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-13 _chem_comp.pdbx_modified_date 2017-06-16 _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 450.899 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7LR _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 5PAF _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 7LR N3 N1 N 0 1 Y N N 9.256 34.827 30.261 5.709 -0.297 1.452 N3 7LR 1 7LR C4 C1 C 0 1 Y N N 10.070 33.858 30.523 6.887 0.393 1.491 C4 7LR 2 7LR C6 C2 C 0 1 Y N N 3.077 37.754 22.945 -2.846 -0.415 0.127 C6 7LR 3 7LR C7 C3 C 0 1 Y N N 9.277 35.085 28.866 5.117 -0.033 0.228 C7 7LR 4 7LR C8 C4 C 0 1 N N N 2.610 40.003 21.852 -3.774 1.219 1.743 C8 7LR 5 7LR C10 C5 C 0 1 N N N 6.874 37.016 25.938 1.331 -0.616 -1.509 C10 7LR 6 7LR C13 C6 C 0 1 Y N N 8.640 35.990 28.080 3.937 -0.438 -0.375 C13 7LR 7 7LR C17 C7 C 0 1 Y N N 4.149 38.253 23.647 -1.857 -0.269 -0.838 C17 7LR 8 7LR C20 C8 C 0 1 Y N N 3.841 35.529 23.231 -2.104 -2.658 0.542 C20 7LR 9 7LR C22 C9 C 0 1 N N N 6.311 37.959 24.889 0.079 -1.155 -2.151 C22 7LR 10 7LR C26 C10 C 0 1 Y N N 4.955 36.016 23.921 -1.113 -2.505 -0.411 C26 7LR 11 7LR S1 S1 S 0 1 N N N 0.729 38.736 23.311 -4.696 1.235 -0.800 S1 7LR 12 7LR N2 N2 N 0 1 N N N 2.160 38.723 22.479 -3.720 0.640 0.398 N2 7LR 13 7LR N5 N3 N 0 1 Y N N 10.679 33.409 29.387 7.048 1.062 0.377 N5 7LR 14 7LR C9 C11 C 0 1 Y N N 10.193 34.157 28.336 5.990 0.835 -0.449 C9 7LR 15 7LR C11 C12 C 0 1 Y N N 2.844 36.375 22.741 -2.967 -1.614 0.817 C11 7LR 16 7LR C12 C13 C 0 1 N N N 3.429 39.700 20.628 -2.698 2.266 1.882 C12 7LR 17 7LR O14 O1 O 0 1 N N N -0.058 39.679 22.537 -4.899 2.595 -0.442 O14 7LR 18 7LR O15 O2 O 0 1 N N N 0.212 37.439 23.559 -4.027 0.886 -2.003 O15 7LR 19 7LR C16 C14 C 0 1 Y N N 5.114 37.388 24.171 -0.994 -1.314 -1.104 C16 7LR 20 7LR N18 N4 N 0 1 N N N 8.206 36.797 25.824 2.429 -0.392 -2.257 N18 7LR 21 7LR C19 C15 C 0 1 Y N N 8.879 35.953 26.688 3.622 0.016 -1.646 C19 7LR 22 7LR O21 O3 O 0 1 N N N 6.096 36.507 26.769 1.350 -0.383 -0.318 O21 7LR 23 7LR O23 O4 O 0 1 N N N 4.556 40.146 20.537 -1.960 2.504 0.950 O23 7LR 24 7LR N24 N5 N 0 1 N N N 10.327 33.240 31.737 7.775 0.387 2.546 N24 7LR 25 7LR C25 C16 C 0 1 Y N N 10.474 34.186 26.969 5.661 1.286 -1.729 C25 7LR 26 7LR C27 C17 C 0 1 N N N 1.007 39.406 25.002 -6.240 0.296 -0.635 C27 7LR 27 7LR N28 N6 N 0 1 N N N 2.972 38.899 19.658 -2.557 2.937 3.042 N28 7LR 28 7LR C29 C18 C 0 1 Y N N 9.810 35.037 26.178 4.485 0.877 -2.318 C29 7LR 29 7LR CL1 CL1 CL 0 0 N N N 3.623 33.830 22.922 -2.249 -4.155 1.409 CL1 7LR 30 7LR H1 H1 H 0 1 N N N 8.701 35.316 30.933 5.354 -0.869 2.151 H1 7LR 31 7LR H2 H2 H 0 1 N N N 3.221 40.569 22.571 -4.750 1.678 1.902 H2 7LR 32 7LR H3 H3 H 0 1 N N N 1.732 40.600 21.567 -3.616 0.435 2.483 H3 7LR 33 7LR H4 H4 H 0 1 N N N 7.968 36.719 28.508 3.266 -1.106 0.143 H4 7LR 34 7LR H5 H5 H 0 1 N N N 4.246 39.319 23.794 -1.764 0.660 -1.379 H5 7LR 35 7LR H6 H6 H 0 1 N N N 7.097 38.171 24.149 -0.263 -0.462 -2.919 H6 7LR 36 7LR H7 H7 H 0 1 N N N 6.011 38.895 25.383 0.291 -2.124 -2.603 H7 7LR 37 7LR H8 H8 H 0 1 N N N 5.707 35.323 24.268 -0.439 -3.321 -0.624 H8 7LR 38 7LR H10 H10 H 0 1 N N N 1.961 36.003 22.243 -3.735 -1.731 1.568 H10 7LR 39 7LR H11 H11 H 0 1 N N N 8.715 37.257 25.097 2.394 -0.514 -3.219 H11 7LR 40 7LR H12 H12 H 0 1 N N N 10.975 32.491 31.600 7.582 -0.136 3.340 H12 7LR 41 7LR H13 H13 H 0 1 N N N 10.717 33.905 32.374 8.593 0.906 2.495 H13 7LR 42 7LR H14 H14 H 0 1 N N N 11.221 33.527 26.553 6.326 1.954 -2.255 H14 7LR 43 7LR H15 H15 H 0 1 N N N 0.056 39.414 25.555 -6.016 -0.770 -0.618 H15 7LR 44 7LR H16 H16 H 0 1 N N N 1.733 38.773 25.532 -6.739 0.577 0.293 H16 7LR 45 7LR H17 H17 H 0 1 N N N 1.398 40.432 24.930 -6.892 0.518 -1.480 H17 7LR 46 7LR H18 H18 H 0 1 N N N 3.555 38.677 18.876 -3.148 2.747 3.787 H18 7LR 47 7LR H19 H19 H 0 1 N N N 2.047 38.522 19.715 -1.865 3.610 3.132 H19 7LR 48 7LR H20 H20 H 0 1 N N N 9.997 35.018 25.114 4.232 1.227 -3.308 H20 7LR 49 # 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 7LR N28 C12 SING N N 1 7LR O23 C12 DOUB N N 2 7LR C12 C8 SING N N 3 7LR C8 N2 SING N N 4 7LR N2 C6 SING N N 5 7LR N2 S1 SING N N 6 7LR O14 S1 DOUB N N 7 7LR C11 C6 DOUB Y N 8 7LR C11 C20 SING Y N 9 7LR CL1 C20 SING N N 10 7LR C6 C17 SING Y N 11 7LR C20 C26 DOUB Y N 12 7LR S1 O15 DOUB N N 13 7LR S1 C27 SING N N 14 7LR C17 C16 DOUB Y N 15 7LR C26 C16 SING Y N 16 7LR C16 C22 SING N N 17 7LR C22 C10 SING N N 18 7LR N18 C10 SING N N 19 7LR N18 C19 SING N N 20 7LR C10 O21 DOUB N N 21 7LR C29 C19 DOUB Y N 22 7LR C29 C25 SING Y N 23 7LR C19 C13 SING Y N 24 7LR C25 C9 DOUB Y N 25 7LR C13 C7 DOUB Y N 26 7LR C9 C7 SING Y N 27 7LR C9 N5 SING Y N 28 7LR C7 N3 SING Y N 29 7LR N5 C4 DOUB Y N 30 7LR N3 C4 SING Y N 31 7LR C4 N24 SING N N 32 7LR N3 H1 SING N N 33 7LR C8 H2 SING N N 34 7LR C8 H3 SING N N 35 7LR C13 H4 SING N N 36 7LR C17 H5 SING N N 37 7LR C22 H6 SING N N 38 7LR C22 H7 SING N N 39 7LR C26 H8 SING N N 40 7LR C11 H10 SING N N 41 7LR N18 H11 SING N N 42 7LR N24 H12 SING N N 43 7LR N24 H13 SING N N 44 7LR C25 H14 SING N N 45 7LR C27 H15 SING N N 46 7LR C27 H16 SING N N 47 7LR C27 H17 SING N N 48 7LR N28 H18 SING N N 49 7LR N28 H19 SING N N 50 7LR C29 H20 SING N N 51 # 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 7LR InChI InChI 1.03 "InChI=1S/C18H19ClN6O4S/c1-30(28,29)25(9-16(20)26)13-5-10(4-11(19)7-13)6-17(27)22-12-2-3-14-15(8-12)24-18(21)23-14/h2-5,7-8H,6,9H2,1H3,(H2,20,26)(H,22,27)(H3,21,23,24)" 7LR InChIKey InChI 1.03 YEZPHSBANAZNOO-UHFFFAOYSA-N 7LR SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)N(CC(N)=O)c1cc(Cl)cc(CC(=O)Nc2ccc3nc(N)[nH]c3c2)c1" 7LR SMILES CACTVS 3.385 "C[S](=O)(=O)N(CC(N)=O)c1cc(Cl)cc(CC(=O)Nc2ccc3nc(N)[nH]c3c2)c1" 7LR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N(CC(=O)N)c1cc(cc(c1)Cl)CC(=O)Nc2ccc3c(c2)[nH]c(n3)N" 7LR SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N(CC(=O)N)c1cc(cc(c1)Cl)CC(=O)Nc2ccc3c(c2)[nH]c(n3)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 7LR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-azanyl-3~{H}-benzimidazol-5-yl)-2-[3-[(2-azanyl-2-oxidanylidene-ethyl)-methylsulfonyl-amino]-5-chloranyl-phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7LR "Create component" 2016-12-13 RCSB 7LR "Initial release" 2017-06-21 RCSB #