data_AU2 # _chem_comp.id AU2 _chem_comp.name "2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 Cl2 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-08-22 _chem_comp.pdbx_modified_date 2018-08-31 _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 397.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AU2 _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 5OTS _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 AU2 C1 C1 C 0 1 Y N N -109.462 -176.398 314.269 -1.713 1.066 -0.864 C1 AU2 1 AU2 C2 C2 C 0 1 Y N N -109.860 -175.185 313.716 -1.043 -0.143 -0.805 C2 AU2 2 AU2 C3 C3 C 0 1 N N N -111.324 -174.863 313.528 0.425 -0.205 -1.141 C3 AU2 3 AU2 C4 C4 C 0 1 N N N -113.424 -175.475 312.394 2.647 -0.047 -0.250 C4 AU2 4 AU2 C5 C5 C 0 1 N N N -113.963 -176.790 311.862 3.470 0.181 1.018 C5 AU2 5 AU2 C6 C6 C 0 1 Y N N -115.431 -176.814 311.592 4.938 0.119 0.682 C6 AU2 6 AU2 C7 C7 C 0 1 Y N N -117.565 -176.286 311.709 7.070 0.663 0.497 C7 AU2 7 AU2 N1 N1 N 0 1 Y N N -116.301 -175.939 312.151 5.843 1.096 0.959 N1 AU2 8 AU2 N2 N2 N 0 1 Y N N -116.022 -177.699 310.814 5.525 -0.879 0.090 N2 AU2 9 AU2 C9 C8 C 0 1 Y N N -119.916 -176.339 311.306 9.388 0.496 -0.069 C9 AU2 10 AU2 C8 C9 C 0 1 Y N N -118.830 -175.753 311.944 8.347 1.207 0.490 C8 AU2 11 AU2 CL1 CL1 CL 0 0 N N N -106.375 -173.320 313.199 -3.903 -2.693 0.325 CL1 AU2 12 AU2 C14 C10 C 0 1 Y N N -107.544 -174.536 313.606 -3.060 -1.245 -0.128 C14 AU2 13 AU2 C15 C11 C 0 1 Y N N -107.124 -175.747 314.169 -3.742 -0.030 -0.192 C15 AU2 14 AU2 C16 C12 C 0 1 Y N N -105.694 -176.033 314.490 -5.190 0.029 0.128 C16 AU2 15 AU2 C21 C13 C 0 1 Y N N -105.225 -175.932 315.802 -5.632 0.748 1.238 C21 AU2 16 AU2 C20 C14 C 0 1 Y N N -103.926 -176.300 316.123 -6.979 0.800 1.531 C20 AU2 17 AU2 C19 C15 C 0 1 Y N N -103.074 -176.772 315.142 -7.891 0.140 0.725 C19 AU2 18 AU2 C18 C16 C 0 1 Y N N -103.528 -176.895 313.840 -7.457 -0.575 -0.377 C18 AU2 19 AU2 C17 C17 C 0 1 Y N N -104.826 -176.525 313.513 -6.113 -0.629 -0.682 C17 AU2 20 AU2 C C18 C 0 1 Y N N -108.123 -176.666 314.475 -3.058 1.129 -0.557 C AU2 21 AU2 CL CL2 CL 0 0 N N N -107.661 -178.213 315.102 -3.895 2.648 -0.625 CL AU2 22 AU2 C13 C19 C 0 1 Y N N -108.879 -174.260 313.372 -1.715 -1.295 -0.438 C13 AU2 23 AU2 N N3 N 1 1 N N N -111.995 -175.777 312.595 1.216 0.014 0.077 N AU2 24 AU2 C12 C20 C 0 1 Y N N -117.377 -177.385 310.873 6.848 -0.608 -0.059 C12 AU2 25 AU2 C11 C21 C 0 1 Y N N -118.474 -177.971 310.239 7.919 -1.312 -0.614 C11 AU2 26 AU2 C10 C22 C 0 1 Y N N -119.739 -177.437 310.457 9.169 -0.761 -0.615 C10 AU2 27 AU2 H1 H1 H 0 1 N N N -110.205 -177.134 314.539 -1.181 1.963 -1.146 H1 AU2 28 AU2 H2 H2 H 0 1 N N N -111.411 -173.838 313.139 0.661 -1.185 -1.557 H2 AU2 29 AU2 H3 H3 H 0 1 N N N -111.826 -174.928 314.505 0.663 0.567 -1.872 H3 AU2 30 AU2 H4 H4 H 0 1 N N N -113.560 -174.664 311.663 2.885 0.725 -0.982 H4 AU2 31 AU2 H5 H5 H 0 1 N N N -113.910 -175.200 313.342 2.883 -1.026 -0.666 H5 AU2 32 AU2 H6 H6 H 0 1 N N N -113.740 -177.573 312.602 3.234 1.161 1.434 H6 AU2 33 AU2 H7 H7 H 0 1 N N N -113.440 -177.016 310.921 3.232 -0.591 1.750 H7 AU2 34 AU2 H8 H8 H 0 1 N N N -116.073 -175.185 312.767 5.661 1.941 1.400 H8 AU2 35 AU2 H10 H10 H 0 1 N N N -120.908 -175.943 311.467 10.383 0.918 -0.075 H10 AU2 36 AU2 H11 H11 H 0 1 N N N -118.963 -174.908 312.603 8.524 2.182 0.918 H11 AU2 37 AU2 H12 H12 H 0 1 N N N -105.881 -175.563 316.576 -4.921 1.263 1.867 H12 AU2 38 AU2 H13 H13 H 0 1 N N N -103.580 -176.217 317.143 -7.323 1.356 2.390 H13 AU2 39 AU2 H14 H14 H 0 1 N N N -102.059 -177.044 315.390 -8.944 0.184 0.958 H14 AU2 40 AU2 H15 H15 H 0 1 N N N -102.870 -177.280 313.075 -8.173 -1.088 -1.002 H15 AU2 41 AU2 H16 H16 H 0 1 N N N -105.168 -176.619 312.493 -5.775 -1.187 -1.543 H16 AU2 42 AU2 H17 H17 H 0 1 N N N -109.162 -173.321 312.920 -1.186 -2.235 -0.389 H17 AU2 43 AU2 H18 H18 H 0 1 N N N -111.916 -176.707 312.953 0.997 0.920 0.462 H18 AU2 44 AU2 H19 H19 H 0 1 N N N -111.533 -175.720 311.710 0.995 -0.701 0.754 H19 AU2 45 AU2 H20 H20 H 0 1 N N N -118.342 -178.824 309.590 7.760 -2.292 -1.041 H20 AU2 46 AU2 H21 H21 H 0 1 N N N -120.595 -177.875 309.965 9.995 -1.308 -1.045 H21 AU2 47 # 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 AU2 C11 C10 DOUB Y N 1 AU2 C11 C12 SING Y N 2 AU2 C10 C9 SING Y N 3 AU2 N2 C12 SING Y N 4 AU2 N2 C6 DOUB Y N 5 AU2 C12 C7 DOUB Y N 6 AU2 C9 C8 DOUB Y N 7 AU2 C6 C5 SING N N 8 AU2 C6 N1 SING Y N 9 AU2 C7 C8 SING Y N 10 AU2 C7 N1 SING Y N 11 AU2 C5 C4 SING N N 12 AU2 C4 N SING N N 13 AU2 N C3 SING N N 14 AU2 CL1 C14 SING N N 15 AU2 C13 C14 DOUB Y N 16 AU2 C13 C2 SING Y N 17 AU2 C17 C18 DOUB Y N 18 AU2 C17 C16 SING Y N 19 AU2 C3 C2 SING N N 20 AU2 C14 C15 SING Y N 21 AU2 C2 C1 DOUB Y N 22 AU2 C18 C19 SING Y N 23 AU2 C15 C DOUB Y N 24 AU2 C15 C16 SING N N 25 AU2 C1 C SING Y N 26 AU2 C CL SING N N 27 AU2 C16 C21 DOUB Y N 28 AU2 C19 C20 DOUB Y N 29 AU2 C21 C20 SING Y N 30 AU2 C1 H1 SING N N 31 AU2 C3 H2 SING N N 32 AU2 C3 H3 SING N N 33 AU2 C4 H4 SING N N 34 AU2 C4 H5 SING N N 35 AU2 C5 H6 SING N N 36 AU2 C5 H7 SING N N 37 AU2 N1 H8 SING N N 38 AU2 C9 H10 SING N N 39 AU2 C8 H11 SING N N 40 AU2 C21 H12 SING N N 41 AU2 C20 H13 SING N N 42 AU2 C19 H14 SING N N 43 AU2 C18 H15 SING N N 44 AU2 C17 H16 SING N N 45 AU2 C13 H17 SING N N 46 AU2 N H18 SING N N 47 AU2 N H19 SING N N 48 AU2 C11 H20 SING N N 49 AU2 C10 H21 SING N N 50 # 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 AU2 InChI InChI 1.03 "InChI=1S/C22H19Cl2N3/c23-17-12-15(13-18(24)22(17)16-6-2-1-3-7-16)14-25-11-10-21-26-19-8-4-5-9-20(19)27-21/h1-9,12-13,25H,10-11,14H2,(H,26,27)/p+1" AU2 InChIKey InChI 1.03 VTNLFGBARUUNPG-UHFFFAOYSA-O AU2 SMILES_CANONICAL CACTVS 3.385 "Clc1cc(C[NH2+]CCc2[nH]c3ccccc3n2)cc(Cl)c1c4ccccc4" AU2 SMILES CACTVS 3.385 "Clc1cc(C[NH2+]CCc2[nH]c3ccccc3n2)cc(Cl)c1c4ccccc4" AU2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c(cc(cc2Cl)C[NH2+]CCc3[nH]c4ccccc4n3)Cl" AU2 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c(cc(cc2Cl)C[NH2+]CCc3[nH]c4ccccc4n3)Cl" # 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 AU2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AU2 "Create component" 2017-08-22 EBI AU2 "Initial release" 2018-09-05 RCSB #