data_7ZG # _chem_comp.id 7ZG _chem_comp.name "N-(2-amino-1H-benzimidazol-5-yl)-2-(3-chlorophenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 Cl N4 O" _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 300.743 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7ZG _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 5PAT _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 7ZG N1 N1 N 0 1 Y N N 9.147 34.992 30.208 3.944 -1.477 -0.722 N1 7ZG 1 7ZG N3 N2 N 0 1 Y N N 10.587 33.633 29.269 5.365 -0.494 0.623 N3 7ZG 2 7ZG C4 C1 C 0 1 Y N N 9.067 35.230 28.865 3.336 -0.317 -0.271 C4 7ZG 3 7ZG C5 C2 C 0 1 Y N N 9.987 34.363 28.247 4.261 0.299 0.590 C5 7ZG 4 7ZG C6 C3 C 0 1 N N N 6.377 37.107 26.031 -0.553 1.300 -0.285 C6 7ZG 5 7ZG C7 C4 C 0 1 Y N N 8.297 36.098 28.080 2.103 0.273 -0.500 C7 7ZG 6 7ZG C13 C5 C 0 1 N N N 5.633 37.999 25.065 -1.909 1.941 -0.430 C13 7ZG 7 7ZG C15 C6 C 0 1 Y N N 4.526 35.962 24.023 -3.585 0.326 0.490 C15 7ZG 8 7ZG C17 C7 C 0 1 Y N N 3.423 35.359 23.428 -4.549 -0.653 0.321 C17 7ZG 9 7ZG C20 C8 C 0 1 Y N N 3.291 38.007 24.206 -3.282 0.434 -1.883 C20 7ZG 10 7ZG C21 C9 C 0 1 Y N N 2.260 36.082 23.227 -4.880 -1.086 -0.951 C21 7ZG 11 7ZG C2 C10 C 0 1 Y N N 10.041 34.061 30.445 5.181 -1.537 -0.146 C2 7ZG 12 7ZG N8 N3 N 0 1 N N N 7.711 36.927 25.861 0.540 2.068 -0.109 N8 7ZG 13 7ZG C9 C11 C 0 1 Y N N 8.461 36.094 26.702 1.786 1.470 0.122 C9 7ZG 14 7ZG O10 O1 O 0 1 N N N 5.785 36.575 26.954 -0.446 0.092 -0.326 O10 7ZG 15 7ZG N11 N4 N 0 1 N N N 10.377 33.576 31.692 6.098 -2.550 -0.342 N11 7ZG 16 7ZG C12 C12 C 0 1 Y N N 10.135 34.372 26.870 3.929 1.506 1.209 C12 7ZG 17 7ZG C14 C13 C 0 1 Y N N 4.459 37.294 24.417 -2.954 0.871 -0.613 C14 7ZG 18 7ZG C16 C14 C 0 1 Y N N 9.373 35.227 26.107 2.701 2.082 0.975 C16 7ZG 19 7ZG CL1 CL1 CL 0 0 N N N 3.460 33.693 22.926 -5.342 -1.338 1.705 CL1 7ZG 20 7ZG C19 C15 C 0 1 Y N N 2.193 37.406 23.616 -4.247 -0.540 -2.052 C19 7ZG 21 7ZG H1 H1 H 0 1 N N N 8.605 35.458 30.907 3.560 -2.127 -1.331 H1 7ZG 22 7ZG H3 H3 H 0 1 N N N 7.583 36.763 28.542 1.391 -0.199 -1.161 H3 7ZG 23 7ZG H4 H4 H 0 1 N N N 6.328 38.325 24.277 -2.135 2.520 0.466 H4 7ZG 24 7ZG H5 H5 H 0 1 N N N 5.260 38.878 25.611 -1.909 2.600 -1.298 H5 7ZG 25 7ZG H6 H6 H 0 1 N N N 5.433 35.397 24.179 -3.330 0.667 1.482 H6 7ZG 26 7ZG H7 H7 H 0 1 N N N 3.236 39.043 24.505 -2.788 0.860 -2.744 H7 7ZG 27 7ZG H8 H8 H 0 1 N N N 1.405 35.611 22.766 -5.631 -1.850 -1.083 H8 7ZG 28 7ZG H9 H9 H 0 1 N N N 8.173 37.403 25.113 0.464 3.034 -0.143 H9 7ZG 29 7ZG H10 H10 H 0 1 N N N 11.077 32.868 31.597 5.882 -3.293 -0.927 H10 7ZG 30 7ZG H11 H11 H 0 1 N N N 10.732 34.322 32.255 6.958 -2.518 0.106 H11 7ZG 31 7ZG H12 H12 H 0 1 N N N 10.846 33.711 26.397 4.634 1.986 1.872 H12 7ZG 32 7ZG H13 H13 H 0 1 N N N 9.484 35.225 25.033 2.445 3.015 1.455 H13 7ZG 33 7ZG H14 H14 H 0 1 N N N 1.286 37.971 23.460 -4.506 -0.877 -3.045 H14 7ZG 34 # 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 7ZG CL1 C17 SING N N 1 7ZG C21 C17 DOUB Y N 2 7ZG C21 C19 SING Y N 3 7ZG C17 C15 SING Y N 4 7ZG C19 C20 DOUB Y N 5 7ZG C15 C14 DOUB Y N 6 7ZG C20 C14 SING Y N 7 7ZG C14 C13 SING N N 8 7ZG C13 C6 SING N N 9 7ZG N8 C6 SING N N 10 7ZG N8 C9 SING N N 11 7ZG C6 O10 DOUB N N 12 7ZG C16 C9 DOUB Y N 13 7ZG C16 C12 SING Y N 14 7ZG C9 C7 SING Y N 15 7ZG C12 C5 DOUB Y N 16 7ZG C7 C4 DOUB Y N 17 7ZG C5 C4 SING Y N 18 7ZG C5 N3 SING Y N 19 7ZG C4 N1 SING Y N 20 7ZG N3 C2 DOUB Y N 21 7ZG N1 C2 SING Y N 22 7ZG C2 N11 SING N N 23 7ZG N1 H1 SING N N 24 7ZG C7 H3 SING N N 25 7ZG C13 H4 SING N N 26 7ZG C13 H5 SING N N 27 7ZG C15 H6 SING N N 28 7ZG C20 H7 SING N N 29 7ZG C21 H8 SING N N 30 7ZG N8 H9 SING N N 31 7ZG N11 H10 SING N N 32 7ZG N11 H11 SING N N 33 7ZG C12 H12 SING N N 34 7ZG C16 H13 SING N N 35 7ZG C19 H14 SING N N 36 # 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 7ZG InChI InChI 1.03 "InChI=1S/C15H13ClN4O/c16-10-3-1-2-9(6-10)7-14(21)18-11-4-5-12-13(8-11)20-15(17)19-12/h1-6,8H,7H2,(H,18,21)(H3,17,19,20)" 7ZG InChIKey InChI 1.03 HFZZWILRMJMUJK-UHFFFAOYSA-N 7ZG SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]c2cc(NC(=O)Cc3cccc(Cl)c3)ccc2n1" 7ZG SMILES CACTVS 3.385 "Nc1[nH]c2cc(NC(=O)Cc3cccc(Cl)c3)ccc2n1" 7ZG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)Cl)CC(=O)Nc2ccc3c(c2)[nH]c(n3)N" 7ZG SMILES "OpenEye OEToolkits" 2.0.6 "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 7ZG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-azanyl-3~{H}-benzimidazol-5-yl)-2-(3-chlorophenyl)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 7ZG "Create component" 2016-12-13 RCSB 7ZG "Initial release" 2017-06-21 RCSB #