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 
# 
