data_EXG # _chem_comp.id EXG _chem_comp.name "1-benzyl-1H-imidazo[4,5-b]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-08 _chem_comp.pdbx_modified_date 2018-03-09 _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 209.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EXG _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 6CCL _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 EXG C1 C1 C 0 1 Y N N 24.806 -10.926 31.919 -1.886 -0.200 0.606 C1 EXG 1 EXG C2 C2 C 0 1 Y N N 23.838 -10.593 32.858 -2.029 1.171 0.495 C2 EXG 2 EXG C3 C3 C 0 1 Y N N 23.477 -11.491 33.854 -3.042 1.699 -0.283 C3 EXG 3 EXG C11 C4 C 0 1 Y N N 28.317 -10.790 30.775 1.552 1.316 0.712 C11 EXG 4 EXG C12 C5 C 0 1 Y N N 27.715 -9.639 31.273 1.377 -0.018 0.368 C12 EXG 5 EXG C10 C6 C 0 1 Y N N 29.692 -10.882 30.934 2.674 1.973 0.236 C10 EXG 6 EXG C9 C7 C 0 1 Y N N 30.366 -9.862 31.600 3.578 1.288 -0.561 C9 EXG 7 EXG N2 N1 N 0 1 Y N N 29.770 -8.757 32.087 3.395 0.025 -0.876 N2 EXG 8 EXG C8 C8 C 0 1 Y N N 28.441 -8.656 31.903 2.333 -0.653 -0.444 C8 EXG 9 EXG N1 N2 N 0 1 Y N N 27.637 -7.606 32.290 1.912 -1.932 -0.616 N1 EXG 10 EXG C7 C9 C 0 1 Y N N 26.439 -7.969 31.901 0.791 -2.115 0.020 C7 EXG 11 EXG N N3 N 0 1 Y N N 26.408 -9.184 31.285 0.416 -0.968 0.645 N EXG 12 EXG C C10 C 0 1 N N N 25.224 -9.934 30.863 -0.786 -0.776 1.460 C EXG 13 EXG C6 C11 C 0 1 Y N N 25.411 -12.176 32.003 -2.755 -1.041 -0.063 C6 EXG 14 EXG C5 C12 C 0 1 Y N N 25.053 -13.073 33.000 -3.767 -0.513 -0.842 C5 EXG 15 EXG C4 C13 C 0 1 Y N N 24.084 -12.731 33.926 -3.910 0.858 -0.952 C4 EXG 16 EXG H1 H1 H 0 1 N N N 23.361 -9.625 32.813 -1.350 1.829 1.018 H1 EXG 17 EXG H2 H2 H 0 1 N N N 22.720 -11.220 34.575 -3.154 2.770 -0.369 H2 EXG 18 EXG H3 H3 H 0 1 N N N 27.746 -11.569 30.292 0.830 1.828 1.331 H3 EXG 19 EXG H4 H4 H 0 1 N N N 30.232 -11.733 30.546 2.843 3.011 0.483 H4 EXG 20 EXG H5 H5 H 0 1 N N N 31.433 -9.963 31.734 4.452 1.804 -0.931 H5 EXG 21 EXG H6 H6 H 0 1 N N N 25.559 -7.362 32.054 0.241 -3.044 0.048 H6 EXG 22 EXG H7 H7 H 0 1 N N N 24.398 -9.230 30.684 -0.565 -0.091 2.278 H7 EXG 23 EXG H8 H8 H 0 1 N N N 25.454 -10.475 29.933 -1.107 -1.735 1.866 H8 EXG 24 EXG H9 H9 H 0 1 N N N 26.168 -12.452 31.284 -2.643 -2.112 0.023 H9 EXG 25 EXG H10 H10 H 0 1 N N N 25.532 -14.040 33.053 -4.446 -1.171 -1.365 H10 EXG 26 EXG H11 H11 H 0 1 N N N 23.803 -13.429 34.701 -4.702 1.271 -1.560 H11 EXG 27 # 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 EXG C11 C10 DOUB Y N 1 EXG C11 C12 SING Y N 2 EXG C N SING N N 3 EXG C C1 SING N N 4 EXG C10 C9 SING Y N 5 EXG C12 N SING Y N 6 EXG C12 C8 DOUB Y N 7 EXG N C7 SING Y N 8 EXG C9 N2 DOUB Y N 9 EXG C7 N1 DOUB Y N 10 EXG C8 N2 SING Y N 11 EXG C8 N1 SING Y N 12 EXG C1 C6 DOUB Y N 13 EXG C1 C2 SING Y N 14 EXG C6 C5 SING Y N 15 EXG C2 C3 DOUB Y N 16 EXG C5 C4 DOUB Y N 17 EXG C3 C4 SING Y N 18 EXG C2 H1 SING N N 19 EXG C3 H2 SING N N 20 EXG C11 H3 SING N N 21 EXG C10 H4 SING N N 22 EXG C9 H5 SING N N 23 EXG C7 H6 SING N N 24 EXG C H7 SING N N 25 EXG C H8 SING N N 26 EXG C6 H9 SING N N 27 EXG C5 H10 SING N N 28 EXG C4 H11 SING N N 29 # 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 EXG SMILES ACDLabs 12.01 "c1(ccccc1)Cn3c2cccnc2nc3" EXG InChI InChI 1.03 "InChI=1S/C13H11N3/c1-2-5-11(6-3-1)9-16-10-15-13-12(16)7-4-8-14-13/h1-8,10H,9H2" EXG InChIKey InChI 1.03 AHFFRONGQSRICB-UHFFFAOYSA-N EXG SMILES_CANONICAL CACTVS 3.385 "C(n1cnc2ncccc12)c3ccccc3" EXG SMILES CACTVS 3.385 "C(n1cnc2ncccc12)c3ccccc3" EXG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Cn2cnc3c2cccn3" EXG SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Cn2cnc3c2cccn3" # 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 EXG "SYSTEMATIC NAME" ACDLabs 12.01 "1-benzyl-1H-imidazo[4,5-b]pyridine" EXG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(phenylmethyl)imidazo[4,5-b]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EXG "Create component" 2018-02-08 RCSB EXG "Initial release" 2018-03-14 RCSB #