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 #