data_8NO # _chem_comp.id 8NO _chem_comp.name "2-[[3-(2-phenylethoxy)phenyl]amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-11 _chem_comp.pdbx_modified_date 2017-09-01 _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 332.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8NO _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 5Y5N _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 8NO O8 O1 O 0 1 N N N 49.096 54.718 19.991 3.054 -1.907 -0.830 O8 8NO 1 8NO C7 C1 C 0 1 N N N 49.042 53.510 20.346 4.052 -1.807 -0.144 C7 8NO 2 8NO N9 N1 N 0 1 N N N 48.173 52.696 19.732 4.587 -2.902 0.432 N9 8NO 3 8NO C5 C2 C 0 1 Y N N 49.866 52.974 21.388 4.682 -0.488 0.053 C5 8NO 4 8NO C6 C3 C 0 1 Y N N 50.111 51.566 21.418 5.891 -0.383 0.744 C6 8NO 5 8NO C1 C4 C 0 1 Y N N 50.906 51.009 22.416 6.474 0.853 0.925 C1 8NO 6 8NO C4 C5 C 0 1 Y N N 50.445 53.770 22.394 4.072 0.669 -0.457 C4 8NO 7 8NO C3 C6 C 0 1 Y N N 51.253 53.218 23.371 4.675 1.906 -0.264 C3 8NO 8 8NO C2 C7 C 0 1 Y N N 51.480 51.829 23.394 5.867 1.993 0.426 C2 8NO 9 8NO N10 N2 N 0 1 N N N 50.129 55.143 22.348 2.872 0.578 -1.151 N10 8NO 10 8NO C11 C8 C 0 1 Y N N 50.740 56.134 23.100 1.665 0.498 -0.452 C11 8NO 11 8NO C16 C9 C 0 1 Y N N 50.001 57.325 23.305 0.465 0.404 -1.145 C16 8NO 12 8NO C15 C10 C 0 1 Y N N 50.569 58.405 23.998 -0.730 0.325 -0.447 C15 8NO 13 8NO C14 C11 C 0 1 Y N N 51.841 58.277 24.566 -0.725 0.339 0.940 C14 8NO 14 8NO C13 C12 C 0 1 Y N N 52.593 57.114 24.331 0.470 0.432 1.628 C13 8NO 15 8NO C12 C13 C 0 1 Y N N 52.031 56.045 23.614 1.663 0.505 0.938 C12 8NO 16 8NO O11 O2 O 0 1 N N N 49.866 59.602 24.111 -1.906 0.234 -1.122 O11 8NO 17 8NO C17 C14 C 0 1 N N N 48.886 59.510 25.143 -3.099 0.155 -0.340 C17 8NO 18 8NO C18 C15 C 0 1 N N N 48.050 60.805 25.211 -4.312 0.060 -1.267 C18 8NO 19 8NO C24 C16 C 0 1 Y N N 46.564 60.511 25.052 -5.570 -0.023 -0.442 C24 8NO 20 8NO C23 C17 C 0 1 Y N N 46.133 59.243 24.638 -6.058 -1.255 -0.047 C23 8NO 21 8NO C22 C18 C 0 1 Y N N 44.768 58.997 24.443 -7.213 -1.331 0.710 C22 8NO 22 8NO C21 C19 C 0 1 Y N N 43.830 59.986 24.751 -7.879 -0.175 1.072 C21 8NO 23 8NO C20 C20 C 0 1 Y N N 44.257 61.263 25.131 -7.390 1.057 0.678 C20 8NO 24 8NO C19 C21 C 0 1 Y N N 45.622 61.517 25.306 -6.233 1.133 -0.074 C19 8NO 25 8NO H1 H1 H 0 1 N N N 47.583 53.050 19.007 4.176 -3.770 0.299 H1 8NO 26 8NO H2 H2 H 0 1 N N N 48.115 51.734 19.999 5.384 -2.822 0.979 H2 8NO 27 8NO H3 H3 H 0 1 N N N 49.676 50.930 20.661 6.369 -1.269 1.136 H3 8NO 28 8NO H4 H4 H 0 1 N N N 51.080 49.943 22.435 7.410 0.932 1.459 H4 8NO 29 8NO H5 H5 H 0 1 N N N 51.710 53.852 24.116 4.210 2.799 -0.655 H5 8NO 30 8NO H6 H6 H 0 1 N N N 52.098 51.396 24.167 6.331 2.957 0.573 H6 8NO 31 8NO H7 H7 H 0 1 N N N 49.403 55.426 21.720 2.872 0.570 -2.121 H7 8NO 32 8NO H8 H8 H 0 1 N N N 48.993 57.402 22.925 0.463 0.394 -2.225 H8 8NO 33 8NO H9 H9 H 0 1 N N N 52.243 59.068 25.182 -1.657 0.277 1.483 H9 8NO 34 8NO H10 H10 H 0 1 N N N 53.605 57.042 24.702 0.470 0.443 2.708 H10 8NO 35 8NO H11 H11 H 0 1 N N N 52.606 55.144 23.460 2.596 0.573 1.478 H11 8NO 36 8NO H12 H12 H 0 1 N N N 48.220 58.660 24.935 -3.058 -0.728 0.298 H12 8NO 37 8NO H13 H13 H 0 1 N N N 49.390 59.353 26.108 -3.186 1.047 0.281 H13 8NO 38 8NO H14 H14 H 0 1 N N N 48.370 61.481 24.405 -4.353 0.943 -1.905 H14 8NO 39 8NO H15 H15 H 0 1 N N N 48.218 61.289 26.184 -4.225 -0.832 -1.888 H15 8NO 40 8NO H16 H16 H 0 1 N N N 46.853 58.456 24.469 -5.538 -2.158 -0.330 H16 8NO 41 8NO H17 H17 H 0 1 N N N 44.441 58.044 24.055 -7.594 -2.293 1.017 H17 8NO 42 8NO H18 H18 H 0 1 N N N 42.774 59.764 24.696 -8.781 -0.234 1.663 H18 8NO 43 8NO H19 H19 H 0 1 N N N 43.535 62.051 25.289 -7.911 1.960 0.961 H19 8NO 44 8NO H20 H20 H 0 1 N N N 45.950 62.491 25.638 -5.849 2.095 -0.379 H20 8NO 45 # 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 8NO N9 C7 SING N N 1 8NO O8 C7 DOUB N N 2 8NO C7 C5 SING N N 3 8NO C5 C6 DOUB Y N 4 8NO C5 C4 SING Y N 5 8NO C6 C1 SING Y N 6 8NO N10 C4 SING N N 7 8NO N10 C11 SING N N 8 8NO C4 C3 DOUB Y N 9 8NO C1 C2 DOUB Y N 10 8NO C11 C16 DOUB Y N 11 8NO C11 C12 SING Y N 12 8NO C16 C15 SING Y N 13 8NO C3 C2 SING Y N 14 8NO C12 C13 DOUB Y N 15 8NO C15 O11 SING N N 16 8NO C15 C14 DOUB Y N 17 8NO O11 C17 SING N N 18 8NO C13 C14 SING Y N 19 8NO C22 C23 DOUB Y N 20 8NO C22 C21 SING Y N 21 8NO C23 C24 SING Y N 22 8NO C21 C20 DOUB Y N 23 8NO C24 C18 SING N N 24 8NO C24 C19 DOUB Y N 25 8NO C20 C19 SING Y N 26 8NO C17 C18 SING N N 27 8NO N9 H1 SING N N 28 8NO N9 H2 SING N N 29 8NO C6 H3 SING N N 30 8NO C1 H4 SING N N 31 8NO C3 H5 SING N N 32 8NO C2 H6 SING N N 33 8NO N10 H7 SING N N 34 8NO C16 H8 SING N N 35 8NO C14 H9 SING N N 36 8NO C13 H10 SING N N 37 8NO C12 H11 SING N N 38 8NO C17 H12 SING N N 39 8NO C17 H13 SING N N 40 8NO C18 H14 SING N N 41 8NO C18 H15 SING N N 42 8NO C23 H16 SING N N 43 8NO C22 H17 SING N N 44 8NO C21 H18 SING N N 45 8NO C20 H19 SING N N 46 8NO C19 H20 SING N N 47 # 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 8NO InChI InChI 1.03 "InChI=1S/C21H20N2O2/c22-21(24)19-11-4-5-12-20(19)23-17-9-6-10-18(15-17)25-14-13-16-7-2-1-3-8-16/h1-12,15,23H,13-14H2,(H2,22,24)" 8NO InChIKey InChI 1.03 VVRUXFPJOVUDCV-UHFFFAOYSA-N 8NO SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccccc1Nc2cccc(OCCc3ccccc3)c2" 8NO SMILES CACTVS 3.385 "NC(=O)c1ccccc1Nc2cccc(OCCc3ccccc3)c2" 8NO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCOc2cccc(c2)Nc3ccccc3C(=O)N" 8NO SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCOc2cccc(c2)Nc3ccccc3C(=O)N" # 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 8NO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[3-(2-phenylethoxy)phenyl]amino]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8NO "Create component" 2017-08-11 RCSB 8NO "Initial release" 2017-09-06 RCSB #