data_AUW # _chem_comp.id AUW _chem_comp.name "2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 Cl2 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-23 _chem_comp.pdbx_modified_date 2018-02-23 _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 424.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AUW _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 5OTY _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 AUW C2 C1 C 0 1 Y N N -109.694 -176.719 310.897 -5.329 -0.295 -1.128 C2 AUW 1 AUW C1 C2 C 0 1 N N N -110.135 -176.907 309.460 -4.323 -0.658 -2.189 C1 AUW 2 AUW CL1 CL1 CL 0 0 N N N -112.512 -178.574 311.999 -3.624 -2.356 1.267 CL1 AUW 3 AUW C23 C3 C 0 1 Y N N -113.005 -176.956 311.666 -2.770 -0.877 0.953 C23 AUW 4 AUW C8 C4 C 0 1 Y N N -112.033 -175.961 311.567 -3.447 0.221 0.424 C8 AUW 5 AUW C7 C5 C 0 1 Y N N -110.590 -176.235 311.868 -4.898 0.131 0.127 C7 AUW 6 AUW C6 C6 C 0 1 Y N N -110.150 -176.095 313.191 -5.833 0.470 1.102 C6 AUW 7 AUW C5 C7 C 0 1 Y N N -108.847 -176.424 313.542 -7.182 0.384 0.821 C5 AUW 8 AUW C4 C8 C 0 1 Y N N -107.970 -176.892 312.583 -7.605 -0.039 -0.426 C4 AUW 9 AUW C3 C9 C 0 1 Y N N -108.392 -177.052 311.274 -6.680 -0.377 -1.398 C3 AUW 10 AUW C C10 C 0 1 N N N -109.654 -175.881 308.481 -3.898 -2.116 -2.011 C AUW 11 AUW C22 C11 C 0 1 Y N N -114.345 -176.715 311.441 -1.421 -0.784 1.233 C22 AUW 12 AUW C11 C12 C 0 1 Y N N -114.778 -175.444 311.083 -0.739 0.393 0.984 C11 AUW 13 AUW C10 C13 C 0 1 Y N N -113.825 -174.441 310.933 -1.403 1.485 0.454 C10 AUW 14 AUW C9 C14 C 0 1 Y N N -112.488 -174.701 311.173 -2.754 1.406 0.175 C9 AUW 15 AUW CL CL2 CL 0 0 N N N -111.347 -173.407 310.987 -3.586 2.777 -0.490 CL AUW 16 AUW C12 C15 C 0 1 N N N -116.249 -175.149 310.911 0.733 0.488 1.291 C12 AUW 17 AUW N N1 N 0 1 N N N -116.950 -176.088 310.026 1.507 0.077 0.112 N AUW 18 AUW C13 C16 C 0 1 N N N -118.395 -175.829 309.955 2.950 0.156 0.375 C13 AUW 19 AUW C14 C17 C 0 1 N N N -119.031 -176.999 309.238 3.721 -0.278 -0.873 C14 AUW 20 AUW C15 C18 C 0 1 Y N N -120.523 -176.966 309.210 5.201 -0.196 -0.603 C15 AUW 21 AUW N2 N2 N 0 1 Y N N -121.273 -175.956 309.615 6.080 -1.223 -0.761 N2 AUW 22 AUW C21 C19 C 0 1 Y N N -122.585 -176.357 309.361 7.330 -0.750 -0.414 C21 AUW 23 AUW C16 C20 C 0 1 Y N N -122.580 -177.635 308.803 7.148 0.594 -0.047 C16 AUW 24 AUW N1 N3 N 0 1 Y N N -121.249 -177.998 308.722 5.826 0.868 -0.191 N1 AUW 25 AUW C20 C21 C 0 1 Y N N -123.797 -175.693 309.552 8.598 -1.313 -0.371 C20 AUW 26 AUW C19 C22 C 0 1 Y N N -124.976 -176.316 309.155 9.671 -0.548 0.033 C19 AUW 27 AUW C18 C23 C 0 1 Y N N -124.954 -177.594 308.584 9.491 0.780 0.396 C18 AUW 28 AUW C17 C24 C 0 1 Y N N -123.754 -178.274 308.415 8.250 1.350 0.359 C17 AUW 29 AUW H1 H1 H 0 1 N N N -111.235 -176.898 309.443 -4.771 -0.528 -3.174 H1 AUW 30 AUW H2 H2 H 0 1 N N N -109.771 -177.889 309.123 -3.450 -0.011 -2.099 H2 AUW 31 AUW H3 H3 H 0 1 N N N -110.831 -175.728 313.945 -5.504 0.800 2.077 H3 AUW 32 AUW H4 H4 H 0 1 N N N -108.519 -176.314 314.565 -7.908 0.647 1.575 H4 AUW 33 AUW H5 H5 H 0 1 N N N -106.953 -177.134 312.855 -8.661 -0.105 -0.642 H5 AUW 34 AUW H6 H6 H 0 1 N N N -107.705 -177.439 310.536 -7.016 -0.706 -2.371 H6 AUW 35 AUW H7 H7 H 0 1 N N N -110.036 -176.123 307.478 -4.771 -2.763 -2.101 H7 AUW 36 AUW H8 H8 H 0 1 N N N -110.018 -174.888 308.783 -3.170 -2.379 -2.779 H8 AUW 37 AUW H9 H9 H 0 1 N N N -108.554 -175.879 308.463 -3.450 -2.247 -1.026 H9 AUW 38 AUW H10 H10 H 0 1 N N N -115.060 -177.518 311.544 -0.896 -1.633 1.647 H10 AUW 39 AUW H11 H11 H 0 1 N N N -114.132 -173.452 310.627 -0.866 2.401 0.262 H11 AUW 40 AUW H12 H12 H 0 1 N N N -116.352 -174.137 310.492 0.985 1.516 1.551 H12 AUW 41 AUW H13 H13 H 0 1 N N N -116.727 -175.186 311.901 0.972 -0.168 2.129 H13 AUW 42 AUW H14 H14 H 0 1 N N N -116.808 -177.017 310.368 1.256 0.628 -0.695 H14 AUW 43 AUW H16 H16 H 0 1 N N N -118.583 -174.899 309.398 3.217 1.182 0.628 H16 AUW 44 AUW H17 H17 H 0 1 N N N -118.811 -175.739 310.969 3.204 -0.501 1.206 H17 AUW 45 AUW H18 H18 H 0 1 N N N -118.716 -177.924 309.743 3.454 -1.304 -1.127 H18 AUW 46 AUW H19 H19 H 0 1 N N N -118.667 -177.006 308.200 3.466 0.380 -1.704 H19 AUW 47 AUW H20 H20 H 0 1 N N N -120.967 -175.093 310.016 5.867 -2.121 -1.061 H20 AUW 48 AUW H22 H22 H 0 1 N N N -123.820 -174.711 310.001 8.743 -2.346 -0.651 H22 AUW 49 AUW H23 H23 H 0 1 N N N -125.919 -175.808 309.289 10.658 -0.984 0.068 H23 AUW 50 AUW H24 H24 H 0 1 N N N -125.879 -178.056 308.272 10.341 1.368 0.710 H24 AUW 51 AUW H25 H25 H 0 1 N N N -123.733 -179.269 307.995 8.122 2.384 0.643 H25 AUW 52 # 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 AUW C17 C18 DOUB Y N 1 AUW C17 C16 SING Y N 2 AUW C C1 SING N N 3 AUW C18 C19 SING Y N 4 AUW N1 C16 SING Y N 5 AUW N1 C15 DOUB Y N 6 AUW C16 C21 DOUB Y N 7 AUW C19 C20 DOUB Y N 8 AUW C15 C14 SING N N 9 AUW C15 N2 SING Y N 10 AUW C14 C13 SING N N 11 AUW C21 C20 SING Y N 12 AUW C21 N2 SING Y N 13 AUW C1 C2 SING N N 14 AUW C13 N SING N N 15 AUW N C12 SING N N 16 AUW C2 C3 DOUB Y N 17 AUW C2 C7 SING Y N 18 AUW C12 C11 SING N N 19 AUW C10 C11 DOUB Y N 20 AUW C10 C9 SING Y N 21 AUW CL C9 SING N N 22 AUW C11 C22 SING Y N 23 AUW C9 C8 DOUB Y N 24 AUW C3 C4 SING Y N 25 AUW C22 C23 DOUB Y N 26 AUW C8 C23 SING Y N 27 AUW C8 C7 SING N N 28 AUW C23 CL1 SING N N 29 AUW C7 C6 DOUB Y N 30 AUW C4 C5 DOUB Y N 31 AUW C6 C5 SING Y N 32 AUW C1 H1 SING N N 33 AUW C1 H2 SING N N 34 AUW C6 H3 SING N N 35 AUW C5 H4 SING N N 36 AUW C4 H5 SING N N 37 AUW C3 H6 SING N N 38 AUW C H7 SING N N 39 AUW C H8 SING N N 40 AUW C H9 SING N N 41 AUW C22 H10 SING N N 42 AUW C10 H11 SING N N 43 AUW C12 H12 SING N N 44 AUW C12 H13 SING N N 45 AUW N H14 SING N N 46 AUW C13 H16 SING N N 47 AUW C13 H17 SING N N 48 AUW C14 H18 SING N N 49 AUW C14 H19 SING N N 50 AUW N2 H20 SING N N 51 AUW C20 H22 SING N N 52 AUW C19 H23 SING N N 53 AUW C18 H24 SING N N 54 AUW C17 H25 SING N N 55 # 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 AUW InChI InChI 1.03 "InChI=1S/C24H23Cl2N3/c1-2-17-7-3-4-8-18(17)24-19(25)13-16(14-20(24)26)15-27-12-11-23-28-21-9-5-6-10-22(21)29-23/h3-10,13-14,27H,2,11-12,15H2,1H3,(H,28,29)" AUW InChIKey InChI 1.03 NIYHCLSRFWAFPP-UHFFFAOYSA-N AUW SMILES_CANONICAL CACTVS 3.385 "CCc1ccccc1c2c(Cl)cc(CNCCc3[nH]c4ccccc4n3)cc2Cl" AUW SMILES CACTVS 3.385 "CCc1ccccc1c2c(Cl)cc(CNCCc3[nH]c4ccccc4n3)cc2Cl" AUW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2c(cc(cc2Cl)CNCCc3[nH]c4ccccc4n3)Cl" AUW SMILES "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2c(cc(cc2Cl)CNCCc3[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 AUW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AUW "Create component" 2017-08-23 EBI AUW "Initial release" 2018-02-28 RCSB #