data_5JE
# 
_chem_comp.id                                    5JE 
_chem_comp.name                                  2-IMIDAZOL-1-YL-1H-BENZIMIDAZOLE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-09-07 
_chem_comp.pdbx_modified_date                    2016-04-08 
_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                        184.197 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5JE 
_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        5AND 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
5JE C1  C1  C 0 1 Y N N -2.544 7.137  -28.520 -0.573 -0.005 -0.002 C1  5JE 1  
5JE N2  N2  N 0 1 Y N N -3.515 8.199  -28.553 -1.963 -0.014 -0.002 N2  5JE 2  
5JE N3  N3  N 0 1 Y N N -1.407 7.240  -27.766 0.203  1.118  -0.001 N3  5JE 3  
5JE N4  N4  N 0 1 Y N N -2.671 5.996  -29.182 0.185  -1.070 0.002  N4  5JE 4  
5JE C5  C5  C 0 1 Y N N -3.505 9.365  -27.772 -2.772 -1.124 -0.003 C5  5JE 5  
5JE C6  C6  C 0 1 Y N N -4.643 8.284  -29.376 -2.780 1.073  0.005  C6  5JE 6  
5JE C7  C7  C 0 1 Y N N -0.725 6.021  -27.941 1.523  0.705  -0.002 C7  5JE 7  
5JE C8  C8  C 0 1 Y N N -1.522 5.258  -28.804 1.492  -0.700 0.001  C8  5JE 8  
5JE C9  C9  C 0 1 Y N N -4.610 10.082 -28.157 -4.042 -0.680 -0.002 C9  5JE 9  
5JE N10 N10 N 0 1 Y N N -5.327 9.403  -29.161 -4.018 0.662  0.003  N10 5JE 10 
5JE C11 C11 C 0 1 Y N N 0.450  5.532  -27.393 2.740  1.371  -0.001 C11 5JE 11 
5JE C12 C12 C 0 1 Y N N -1.137 3.978  -29.141 2.693  -1.414 0.004  C12 5JE 12 
5JE C13 C13 C 0 1 Y N N 0.835  4.242  -27.756 3.916  0.651  -0.002 C13 5JE 13 
5JE C14 C14 C 0 1 Y N N 0.053  3.482  -28.612 3.891  -0.736 0.001  C14 5JE 14 
5JE H3  H3  H 0 1 N N N -1.120 8.018  -27.207 -0.113 2.035  -0.000 H3  5JE 15 
5JE H5  H5  H 0 1 N N N -2.778 9.641  -27.023 -2.450 -2.155 -0.006 H5  5JE 16 
5JE H6  H6  H 0 1 N N N -4.924 7.532  -30.098 -2.458 2.104  0.012  H6  5JE 17 
5JE H9  H9  H 0 1 N N N -4.892 11.040 -27.745 -4.928 -1.297 -0.003 H9  5JE 18 
5JE H11 H11 H 0 1 N N N 1.043  6.125  -26.713 2.766  2.451  -0.000 H11 5JE 19 
5JE H12 H12 H 0 1 N N N -1.743 3.374  -29.800 2.681  -2.493 0.009  H12 5JE 20 
5JE H13 H13 H 0 1 N N N 1.754  3.830  -27.366 4.863  1.171  -0.001 H13 5JE 21 
5JE H14 H14 H 0 1 N N N 0.373  2.484  -28.874 4.819  -1.288 0.003  H14 5JE 22 
# 
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 
5JE C1  N2  SING N N 1  
5JE C1  N3  SING Y N 2  
5JE C1  N4  DOUB Y N 3  
5JE N2  C5  SING Y N 4  
5JE N2  C6  SING Y N 5  
5JE N3  C7  SING Y N 6  
5JE N4  C8  SING Y N 7  
5JE C5  C9  DOUB Y N 8  
5JE C6  N10 DOUB Y N 9  
5JE C7  C8  SING Y N 10 
5JE C7  C11 DOUB Y N 11 
5JE C8  C12 DOUB Y N 12 
5JE C9  N10 SING Y N 13 
5JE C11 C13 SING Y N 14 
5JE C12 C14 SING Y N 15 
5JE C13 C14 DOUB Y N 16 
5JE N3  H3  SING N N 17 
5JE C5  H5  SING N N 18 
5JE C6  H6  SING N N 19 
5JE C9  H9  SING N N 20 
5JE C11 H11 SING N N 21 
5JE C12 H12 SING N N 22 
5JE C13 H13 SING N N 23 
5JE C14 H14 SING N N 24 
# 
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 
5JE InChI            InChI                1.03  "InChI=1S/C10H8N4/c1-2-4-9-8(3-1)12-10(13-9)14-6-5-11-7-14/h1-7H,(H,12,13)" 
5JE InChIKey         InChI                1.03  RBPYXJCCKORRRN-UHFFFAOYSA-N                                                 
5JE SMILES_CANONICAL CACTVS               3.385 "[nH]1c2ccccc2nc1n3ccnc3"                                                   
5JE SMILES           CACTVS               3.385 "[nH]1c2ccccc2nc1n3ccnc3"                                                   
5JE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]c(n2)n3ccnc3"                                               
5JE SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]c(n2)n3ccnc3"                                               
# 
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 
5JE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-imidazol-1-yl-1H-benzimidazole 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5JE "Create component" 2015-09-07 EBI  
5JE "Initial release"  2016-04-13 RCSB 
# 
