data_EJY
# 
_chem_comp.id                                    EJY 
_chem_comp.name                                  2-benzyl-5-nitro-1H-benzimidazole 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H11 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-16 
_chem_comp.pdbx_modified_date                    2018-03-16 
_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                        253.256 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EJY 
_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        6C3E 
_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 
EJY C4  C1  C 0  1 Y N N 6.032 -12.878 -26.179 3.185  0.192  0.095  C4  EJY 1  
EJY C5  C2  C 0  1 Y N N 6.319 -13.587 -27.342 3.299  -1.101 0.585  C5  EJY 2  
EJY C6  C3  C 0  1 Y N N 6.744 -12.926 -28.472 2.213  -1.951 0.573  C6  EJY 3  
EJY C7  C4  C 0  1 Y N N 6.894 -11.547 -28.446 0.999  -1.509 0.067  C7  EJY 4  
EJY C10 C5  C 0  1 Y N N 7.254 -9.403  -28.808 -1.058 -1.151 -0.651 C10 EJY 5  
EJY C13 C6  C 0  1 Y N N 7.404 -5.791  -28.862 -3.850 -0.503 0.938  C13 EJY 6  
EJY C15 C7  C 0  1 Y N N 5.289 -4.671  -28.956 -4.865 1.665  0.888  C15 EJY 7  
EJY C17 C8  C 0  1 Y N N 5.463 -6.963  -29.644 -3.599 0.892  -0.992 C17 EJY 8  
EJY C20 C9  C 0  1 Y N N 6.173 -11.507 -26.145 1.997  0.645  -0.407 C20 EJY 9  
EJY O1  O1  O 0  1 N N N 4.968 -13.053 -24.088 5.421  0.694  0.568  O1  EJY 10 
EJY N2  N1  N 1  1 N N N 5.582 -13.624 -24.973 4.360  1.092  0.122  N2  EJY 11 
EJY O3  O2  O -1 1 N N N 5.838 -14.812 -24.851 4.265  2.230  -0.302 O3  EJY 12 
EJY N8  N2  N 0  1 Y N N 7.295 -10.627 -29.379 -0.246 -2.086 -0.087 N8  EJY 13 
EJY C11 C10 C 0  1 N N N 7.661 -8.165  -29.562 -2.510 -1.362 -0.993 C11 EJY 14 
EJY C12 C11 C 0  1 Y N N 6.811 -6.947  -29.342 -3.343 -0.295 -0.331 C12 EJY 15 
EJY C14 C12 C 0  1 Y N N 6.641 -4.654  -28.662 -4.613 0.476  1.546  C14 EJY 16 
EJY C16 C13 C 0  1 Y N N 4.700 -5.825  -29.444 -4.353 1.875  -0.379 C16 EJY 17 
EJY N18 N3  N 0  1 Y N N 6.854 -9.504  -27.573 -0.398 -0.047 -0.851 N18 EJY 18 
EJY C19 C14 C 0  1 Y N N 6.611 -10.814 -27.283 0.884  -0.199 -0.429 C19 EJY 19 
EJY H1  H1  H 0  1 N N N 6.208 -14.661 -27.358 4.244  -1.444 0.979  H1  EJY 20 
EJY H2  H2  H 0  1 N N N 6.960 -13.478 -29.375 2.308  -2.957 0.955  H2  EJY 21 
EJY H3  H3  H 0  1 N N N 8.462 -5.777  -28.644 -3.654 -1.432 1.453  H3  EJY 22 
EJY H4  H4  H 0  1 N N N 4.693 -3.783  -28.805 -5.462 2.430  1.363  H4  EJY 23 
EJY H5  H5  H 0  1 N N N 5.006 -7.860  -30.035 -3.198 1.056  -1.981 H5  EJY 24 
EJY H6  H6  H 0  1 N N N 5.945 -10.965 -25.239 1.918  1.654  -0.782 H6  EJY 25 
EJY H7  H7  H 0  1 N N N 7.570 -10.827 -30.319 -0.495 -2.990 0.160  H7  EJY 26 
EJY H8  H8  H 0  1 N N N 7.636 -8.402  -30.636 -2.641 -1.306 -2.074 H8  EJY 27 
EJY H9  H9  H 0  1 N N N 8.690 -7.914  -29.266 -2.828 -2.343 -0.640 H9  EJY 28 
EJY H10 H10 H 0  1 N N N 7.100 -3.755  -28.277 -5.014 0.312  2.536  H10 EJY 29 
EJY H11 H11 H 0  1 N N N 3.644 -5.838  -29.669 -4.553 2.802  -0.896 H11 EJY 30 
# 
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 
EJY C17 C16 DOUB Y N 1  
EJY C17 C12 SING Y N 2  
EJY C11 C12 SING N N 3  
EJY C11 C10 SING N N 4  
EJY C16 C15 SING Y N 5  
EJY N8  C10 SING Y N 6  
EJY N8  C7  SING Y N 7  
EJY C12 C13 DOUB Y N 8  
EJY C15 C14 DOUB Y N 9  
EJY C13 C14 SING Y N 10 
EJY C10 N18 DOUB Y N 11 
EJY C6  C7  DOUB Y N 12 
EJY C6  C5  SING Y N 13 
EJY C7  C19 SING Y N 14 
EJY N18 C19 SING Y N 15 
EJY C5  C4  DOUB Y N 16 
EJY C19 C20 DOUB Y N 17 
EJY C4  C20 SING Y N 18 
EJY C4  N2  SING N N 19 
EJY N2  O3  SING N N 20 
EJY N2  O1  DOUB N N 21 
EJY C5  H1  SING N N 22 
EJY C6  H2  SING N N 23 
EJY C13 H3  SING N N 24 
EJY C15 H4  SING N N 25 
EJY C17 H5  SING N N 26 
EJY C20 H6  SING N N 27 
EJY N8  H7  SING N N 28 
EJY C11 H8  SING N N 29 
EJY C11 H9  SING N N 30 
EJY C14 H10 SING N N 31 
EJY C16 H11 SING N N 32 
# 
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 
EJY SMILES           ACDLabs              12.01 "c1(cc2c(cc1)nc(n2)Cc3ccccc3)[N+](=O)[O-]"                                                            
EJY InChI            InChI                1.03  "InChI=1S/C14H11N3O2/c18-17(19)11-6-7-12-13(9-11)16-14(15-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16)" 
EJY InChIKey         InChI                1.03  UMWIVOZCYNITGG-UHFFFAOYSA-N                                                                           
EJY SMILES_CANONICAL CACTVS               3.385 "[O-][N+](=O)c1ccc2[nH]c(Cc3ccccc3)nc2c1"                                                             
EJY SMILES           CACTVS               3.385 "[O-][N+](=O)c1ccc2[nH]c(Cc3ccccc3)nc2c1"                                                             
EJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Cc2[nH]c3ccc(cc3n2)[N+](=O)[O-]"                                                           
EJY SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Cc2[nH]c3ccc(cc3n2)[N+](=O)[O-]"                                                           
# 
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 
EJY "SYSTEMATIC NAME" ACDLabs              12.01 2-benzyl-5-nitro-1H-benzimidazole              
EJY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-nitro-2-(phenylmethyl)-1~{H}-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 
EJY "Create component" 2018-01-16 RCSB 
EJY "Initial release"  2018-03-21 RCSB 
# 
