data_7ZJ # _chem_comp.id 7ZJ _chem_comp.name "N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]phenyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 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 416.454 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7ZJ _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 5PAU _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 7ZJ N3 N1 N 0 1 Y N N 9.356 34.810 30.319 5.082 -2.028 0.309 N3 7ZJ 1 7ZJ C4 C1 C 0 1 Y N N 10.087 33.761 30.592 6.429 -2.211 0.179 C4 7ZJ 2 7ZJ C6 C2 C 0 1 Y N N 9.338 35.064 28.964 4.848 -0.663 0.287 C6 7ZJ 3 7ZJ C7 C3 C 0 1 N N N 2.861 40.022 21.893 -3.555 -0.515 1.680 C7 7ZJ 4 7ZJ C8 C4 C 0 1 Y N N 10.124 34.065 28.386 6.105 -0.054 0.140 C8 7ZJ 5 7ZJ C10 C5 C 0 1 N N N 6.992 37.208 26.107 1.492 1.842 -0.106 C10 7ZJ 6 7ZJ C17 C6 C 0 1 Y N N 4.386 38.417 23.770 -1.666 1.000 0.129 C17 7ZJ 7 7ZJ C21 C7 C 0 1 Y N N 5.352 37.600 24.343 -0.922 1.926 -0.576 C21 7ZJ 8 7ZJ C22 C8 C 0 1 Y N N 10.321 34.072 27.015 6.195 1.339 0.085 C22 7ZJ 9 7ZJ C24 C9 C 0 1 N N N 1.237 39.678 24.860 -5.865 -1.049 -1.050 C24 7ZJ 10 7ZJ C26 C10 C 0 1 Y N N 9.723 35.015 26.211 5.054 2.104 0.174 C26 7ZJ 11 7ZJ C28 C11 C 0 1 Y N N 4.196 35.680 23.492 -2.276 1.545 -2.517 C28 7ZJ 12 7ZJ S1 S1 S 0 1 N N N 0.913 38.820 23.285 -4.278 -1.796 -0.590 S1 7ZJ 13 7ZJ N2 N2 N 0 1 N N N 2.383 38.755 22.487 -3.475 -0.595 0.219 N2 7ZJ 14 7ZJ N5 N3 N 0 1 Y N N 10.582 33.244 29.435 7.029 -1.051 0.086 N5 7ZJ 15 7ZJ C9 C12 C 0 1 Y N N 3.333 37.876 23.039 -2.720 0.342 -0.491 C9 7ZJ 16 7ZJ C11 C13 C 0 1 N N N 2.878 39.968 20.380 -4.648 0.446 2.071 C11 7ZJ 17 7ZJ C12 C14 C 0 1 Y N N 8.750 36.037 28.169 3.706 0.117 0.376 C12 7ZJ 18 7ZJ O13 O1 O 0 1 N N N 0.127 39.662 22.428 -4.468 -2.810 0.387 O13 7ZJ 19 7ZJ O14 O2 O 0 1 N N N 0.553 37.461 23.547 -3.484 -2.032 -1.745 O14 7ZJ 20 7ZJ N15 N4 N 0 1 N N N 8.321 36.924 25.988 2.655 2.288 0.409 N15 7ZJ 21 7ZJ C16 C15 C 0 1 Y N N 8.939 35.999 26.798 3.809 1.498 0.319 C16 7ZJ 22 7ZJ O18 O3 O 0 1 N N N 6.223 36.663 26.940 1.464 0.803 -0.731 O18 7ZJ 23 7ZJ O19 O4 O 0 1 N N N 3.751 39.338 19.815 -5.296 1.009 1.214 O19 7ZJ 24 7ZJ N20 N5 N 0 1 N N N 10.330 33.234 31.862 7.064 -3.436 0.151 N20 7ZJ 25 7ZJ C23 C16 C 0 1 N N N 6.476 38.238 25.122 0.226 2.636 0.093 C23 7ZJ 26 7ZJ N25 N6 N 0 1 N N N 1.939 40.621 19.649 -4.905 0.680 3.373 N25 7ZJ 27 7ZJ C27 C17 C 0 1 Y N N 3.227 36.484 22.907 -3.024 0.618 -1.818 C27 7ZJ 28 7ZJ C29 C18 C 0 1 Y N N 5.274 36.206 24.214 -1.231 2.203 -1.895 C29 7ZJ 29 7ZJ H1 H1 H 0 1 N N N 8.873 35.356 31.003 4.412 -2.725 0.396 H1 7ZJ 30 7ZJ H2 H2 H 0 1 N N N 3.881 40.220 22.253 -3.777 -1.502 2.086 H2 7ZJ 31 7ZJ H3 H3 H 0 1 N N N 2.195 40.837 22.212 -2.603 -0.164 2.078 H3 7ZJ 32 7ZJ H4 H4 H 0 1 N N N 4.453 39.488 23.894 -1.424 0.784 1.159 H4 7ZJ 33 7ZJ H5 H5 H 0 1 N N N 10.957 33.322 26.568 7.158 1.815 -0.027 H5 7ZJ 34 7ZJ H6 H6 H 0 1 N N N 1.839 39.030 25.514 -6.404 -1.722 -1.717 H6 7ZJ 35 7ZJ H7 H7 H 0 1 N N N 1.785 40.611 24.663 -6.459 -0.876 -0.152 H7 7ZJ 36 7ZJ H8 H8 H 0 1 N N N 0.282 39.911 25.354 -5.687 -0.101 -1.556 H8 7ZJ 37 7ZJ H9 H9 H 0 1 N N N 9.861 34.990 25.140 5.125 3.181 0.131 H9 7ZJ 38 7ZJ H10 H10 H 0 1 N N N 4.115 34.608 23.386 -2.515 1.764 -3.547 H10 7ZJ 39 7ZJ H12 H12 H 0 1 N N N 8.151 36.817 28.615 2.739 -0.350 0.489 H12 7ZJ 40 7ZJ H13 H13 H 0 1 N N N 8.860 37.401 25.294 2.693 3.155 0.841 H13 7ZJ 41 7ZJ H14 H14 H 0 1 N N N 10.917 32.428 31.782 6.546 -4.252 0.226 H14 7ZJ 42 7ZJ H15 H15 H 0 1 N N N 10.784 33.923 32.427 8.028 -3.480 0.056 H15 7ZJ 43 7ZJ H16 H16 H 0 1 N N N 7.283 38.540 24.438 0.022 2.732 1.160 H16 7ZJ 44 7ZJ H17 H17 H 0 1 N N N 6.104 39.121 25.663 0.346 3.627 -0.345 H17 7ZJ 45 7ZJ H18 H18 H 0 1 N N N 1.967 40.583 18.650 -4.387 0.230 4.058 H18 7ZJ 46 7ZJ H19 H19 H 0 1 N N N 1.219 41.140 20.109 -5.609 1.299 3.625 H19 7ZJ 47 7ZJ H20 H20 H 0 1 N N N 2.406 36.045 22.360 -3.844 0.108 -2.302 H20 7ZJ 48 7ZJ H21 H21 H 0 1 N N N 6.019 35.561 24.656 -0.648 2.928 -2.444 H21 7ZJ 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 7ZJ N25 C11 SING N N 1 7ZJ O19 C11 DOUB N N 2 7ZJ C11 C7 SING N N 3 7ZJ C7 N2 SING N N 4 7ZJ O13 S1 DOUB N N 5 7ZJ N2 C9 SING N N 6 7ZJ N2 S1 SING N N 7 7ZJ C27 C9 DOUB Y N 8 7ZJ C27 C28 SING Y N 9 7ZJ C9 C17 SING Y N 10 7ZJ S1 O14 DOUB N N 11 7ZJ S1 C24 SING N N 12 7ZJ C28 C29 DOUB Y N 13 7ZJ C17 C21 DOUB Y N 14 7ZJ C29 C21 SING Y N 15 7ZJ C21 C23 SING N N 16 7ZJ C23 C10 SING N N 17 7ZJ N15 C10 SING N N 18 7ZJ N15 C16 SING N N 19 7ZJ C10 O18 DOUB N N 20 7ZJ C26 C16 DOUB Y N 21 7ZJ C26 C22 SING Y N 22 7ZJ C16 C12 SING Y N 23 7ZJ C22 C8 DOUB Y N 24 7ZJ C12 C6 DOUB Y N 25 7ZJ C8 C6 SING Y N 26 7ZJ C8 N5 SING Y N 27 7ZJ C6 N3 SING Y N 28 7ZJ N5 C4 DOUB Y N 29 7ZJ N3 C4 SING Y N 30 7ZJ C4 N20 SING N N 31 7ZJ N3 H1 SING N N 32 7ZJ C7 H2 SING N N 33 7ZJ C7 H3 SING N N 34 7ZJ C17 H4 SING N N 35 7ZJ C22 H5 SING N N 36 7ZJ C24 H6 SING N N 37 7ZJ C24 H7 SING N N 38 7ZJ C24 H8 SING N N 39 7ZJ C26 H9 SING N N 40 7ZJ C28 H10 SING N N 41 7ZJ C12 H12 SING N N 42 7ZJ N15 H13 SING N N 43 7ZJ N20 H14 SING N N 44 7ZJ N20 H15 SING N N 45 7ZJ C23 H16 SING N N 46 7ZJ C23 H17 SING N N 47 7ZJ N25 H18 SING N N 48 7ZJ N25 H19 SING N N 49 7ZJ C27 H20 SING N N 50 7ZJ C29 H21 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 7ZJ InChI InChI 1.03 "InChI=1S/C18H20N6O4S/c1-29(27,28)24(10-16(19)25)13-4-2-3-11(7-13)8-17(26)21-12-5-6-14-15(9-12)23-18(20)22-14/h2-7,9H,8,10H2,1H3,(H2,19,25)(H,21,26)(H3,20,22,23)" 7ZJ InChIKey InChI 1.03 HJSXBGSJJLBQNX-UHFFFAOYSA-N 7ZJ SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)N(CC(N)=O)c1cccc(CC(=O)Nc2ccc3nc(N)[nH]c3c2)c1" 7ZJ SMILES CACTVS 3.385 "C[S](=O)(=O)N(CC(N)=O)c1cccc(CC(=O)Nc2ccc3nc(N)[nH]c3c2)c1" 7ZJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N(CC(=O)N)c1cccc(c1)CC(=O)Nc2ccc3c(c2)[nH]c(n3)N" 7ZJ SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)N(CC(=O)N)c1cccc(c1)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 7ZJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-azanyl-3~{H}-benzimidazol-5-yl)-2-[3-[(2-azanyl-2-oxidanylidene-ethyl)-methylsulfonyl-amino]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 7ZJ "Create component" 2016-12-13 RCSB 7ZJ "Initial release" 2017-06-21 RCSB #