data_D55 # _chem_comp.id D55 _chem_comp.name "4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C21 H28 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-05 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 372.458 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D55 _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 2VIQ _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 D55 C3 C3 C 0 1 N N N 28.212 13.592 32.164 28.212 13.592 32.164 C3 D55 1 D55 C2 C2 C 0 1 N N N 29.489 13.229 32.876 29.489 13.229 32.876 C2 D55 2 D55 C5 C5 C 0 1 N N N 21.603 11.610 29.587 21.603 11.610 29.587 C5 D55 3 D55 C6 C6 C 0 1 N N N 20.096 11.615 29.685 20.096 11.615 29.685 C6 D55 4 D55 C9 C9 C 0 1 Y N N 25.258 13.449 32.148 25.258 13.449 32.148 C9 D55 5 D55 C8 C8 C 0 1 Y N N 23.938 13.503 31.746 23.938 13.503 31.746 C8 D55 6 D55 C7 C7 C 0 1 Y N N 23.455 12.624 30.784 23.455 12.624 30.784 C7 D55 7 D55 C31 C31 C 0 1 Y N N 24.326 11.699 30.217 24.326 11.699 30.217 C31 D55 8 D55 C12 C12 C 0 1 Y N N 25.655 11.627 30.615 25.655 11.627 30.615 C12 D55 9 D55 N13 N13 N 0 1 N N N 26.545 10.684 30.053 26.545 10.684 30.053 N13 D55 10 D55 C14 C14 C 0 1 N N N 26.945 10.639 28.770 26.945 10.639 28.770 C14 D55 11 D55 O15 O15 O 0 1 N N N 26.551 11.434 27.953 26.551 11.434 27.953 O15 D55 12 D55 C16 C16 C 0 1 Y N N 27.895 9.537 28.395 27.895 9.537 28.395 C16 D55 13 D55 C17 C17 C 0 1 Y N N 29.013 9.794 27.608 29.013 9.794 27.608 C17 D55 14 D55 C18 C18 C 0 1 Y N N 29.898 8.783 27.249 29.898 8.783 27.249 C18 D55 15 D55 C19 C19 C 0 1 N N N 31.101 9.088 26.395 31.101 9.088 26.395 C19 D55 16 D55 C20 C20 C 0 1 Y N N 29.643 7.473 27.697 29.643 7.473 27.697 C20 D55 17 D55 O21 O21 O 0 1 N N N 30.470 6.425 27.371 30.470 6.425 27.371 O21 D55 18 D55 C22 C22 C 0 1 N N N 31.652 6.226 28.176 31.652 6.226 28.176 C22 D55 19 D55 C23 C23 C 0 1 N N N 32.114 4.792 27.996 32.114 4.792 27.996 C23 D55 20 D55 N24 N24 N 0 1 N N N 32.837 4.582 26.714 32.837 4.582 26.714 N24 D55 21 D55 C28 C28 C 0 1 Y N N 28.514 7.200 28.489 28.514 7.200 28.489 C28 D55 22 D55 C29 C29 C 0 1 N N N 28.242 5.798 28.969 28.242 5.798 28.969 C29 D55 23 D55 O3 O3 O 0 1 N N N 22.135 12.692 30.407 22.135 12.692 30.407 O3 D55 24 D55 C30 C30 C 0 1 Y N N 27.659 8.239 28.825 27.659 8.239 28.825 C30 D55 25 D55 O8 O8 O 0 1 N N N 27.457 12.387 31.914 27.457 12.387 31.914 O8 D55 26 D55 C11 C11 C 0 1 Y N N 26.128 12.514 31.598 26.128 12.514 31.598 C11 D55 27 D55 H2C1 1H2C H 0 0 N N N 30.305 13.141 32.144 30.305 13.141 32.144 H2C1 D55 28 D55 H2C2 2H2C H 0 0 N N N 29.736 14.012 33.608 29.736 14.012 33.607 H2C2 D55 29 D55 H2C3 3H2C H 0 0 N N N 29.358 12.269 33.397 29.358 12.269 33.396 H2C3 D55 30 D55 H3C1 1H3C H 0 0 N N N 27.621 14.276 32.790 27.621 14.276 32.790 H3C1 D55 31 D55 H3C2 2H3C H 0 0 N N N 28.445 14.090 31.211 28.445 14.090 31.211 H3C2 D55 32 D55 H5C1 1H5C H 0 0 N N N 21.994 10.647 29.947 21.994 10.647 29.947 H5C1 D55 33 D55 H5C2 2H5C H 0 0 N N N 21.908 11.753 28.540 21.908 11.753 28.540 H5C2 D55 34 D55 H6C1 1H6C H 0 0 N N N 19.797 11.616 30.744 19.797 11.616 30.743 H6C1 D55 35 D55 H6C2 2H6C H 0 0 N N N 19.700 12.514 29.191 19.700 12.514 29.191 H6C2 D55 36 D55 H6C3 3H6C H 0 0 N N N 19.694 10.718 29.192 19.694 10.718 29.192 H6C3 D55 37 D55 H8 H8 H 0 1 N N N 23.275 14.235 32.183 23.275 14.235 32.183 H8 D55 38 D55 H31 H31 H 0 1 N N N 23.963 11.026 29.455 23.963 11.026 29.455 H31 D55 39 D55 H9 H9 H 0 1 N N N 25.618 14.139 32.896 25.618 14.139 32.896 H9 D55 40 D55 H13 H13 H 0 1 N N N 26.912 9.985 30.667 26.912 9.985 30.667 H13 D55 41 D55 H17 H17 H 0 1 N N N 29.198 10.802 27.268 29.198 10.802 27.268 H17 D55 42 D55 H30 H30 H 0 1 N N N 26.791 8.033 29.434 26.791 8.033 29.434 H30 D55 43 D55 H191 1H19 H 0 0 N N N 30.794 9.162 25.341 30.794 9.162 25.341 H191 D55 44 D55 H192 2H19 H 0 0 N N N 31.546 10.042 26.715 31.546 10.042 26.715 H192 D55 45 D55 H193 3H19 H 0 0 N N N 31.842 8.282 26.505 31.842 8.282 26.505 H193 D55 46 D55 H221 1H22 H 0 0 N N N 32.445 6.917 27.854 32.445 6.918 27.854 H221 D55 47 D55 H222 2H22 H 0 0 N N N 31.426 6.421 29.235 31.427 6.421 29.235 H222 D55 48 D55 H231 1H23 H 0 0 N N N 32.792 4.538 28.824 32.792 4.538 28.824 H231 D55 49 D55 H232 2H23 H 0 0 N N N 31.220 4.151 27.986 31.220 4.151 27.986 H232 D55 50 D55 H241 1H24 H 0 0 N N N 32.178 4.535 25.963 32.178 4.535 25.963 H241 D55 51 D55 H242 2H24 H 0 0 N N N 33.466 5.343 26.558 33.466 5.343 26.558 H242 D55 52 D55 H291 1H29 H 0 0 N N N 28.176 5.120 28.105 28.176 5.121 28.105 H291 D55 53 D55 H292 2H29 H 0 0 N N N 29.059 5.472 29.629 29.059 5.471 29.629 H292 D55 54 D55 H293 3H29 H 0 0 N N N 27.292 5.778 29.524 27.292 5.778 29.524 H293 D55 55 # 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 D55 C2 C3 SING N N 1 D55 C3 O8 SING N N 2 D55 C5 C6 SING N N 3 D55 C5 O3 SING N N 4 D55 C7 C8 DOUB Y N 5 D55 C7 C31 SING Y N 6 D55 C7 O3 SING N N 7 D55 C8 C9 SING Y N 8 D55 C9 C11 DOUB Y N 9 D55 C11 C12 SING Y N 10 D55 C11 O8 SING N N 11 D55 C12 N13 SING N N 12 D55 C12 C31 DOUB Y N 13 D55 N13 C14 SING N N 14 D55 C14 O15 DOUB N N 15 D55 C14 C16 SING N N 16 D55 C16 C17 SING Y N 17 D55 C16 C30 DOUB Y N 18 D55 C17 C18 DOUB Y N 19 D55 C18 C19 SING N N 20 D55 C18 C20 SING Y N 21 D55 C20 O21 SING N N 22 D55 C20 C28 DOUB Y N 23 D55 O21 C22 SING N N 24 D55 C22 C23 SING N N 25 D55 C23 N24 SING N N 26 D55 C28 C29 SING N N 27 D55 C28 C30 SING Y N 28 D55 C2 H2C1 SING N N 29 D55 C2 H2C2 SING N N 30 D55 C2 H2C3 SING N N 31 D55 C3 H3C1 SING N N 32 D55 C3 H3C2 SING N N 33 D55 C5 H5C1 SING N N 34 D55 C5 H5C2 SING N N 35 D55 C6 H6C1 SING N N 36 D55 C6 H6C2 SING N N 37 D55 C6 H6C3 SING N N 38 D55 C8 H8 SING N N 39 D55 C31 H31 SING N N 40 D55 C9 H9 SING N N 41 D55 N13 H13 SING N N 42 D55 C17 H17 SING N N 43 D55 C30 H30 SING N N 44 D55 C19 H191 SING N N 45 D55 C19 H192 SING N N 46 D55 C19 H193 SING N N 47 D55 C22 H221 SING N N 48 D55 C22 H222 SING N N 49 D55 C23 H231 SING N N 50 D55 C23 H232 SING N N 51 D55 N24 H241 SING N N 52 D55 N24 H242 SING N N 53 D55 C29 H291 SING N N 54 D55 C29 H292 SING N N 55 D55 C29 H293 SING N N 56 # 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 D55 SMILES ACDLabs 10.04 "O=C(c1cc(c(OCCN)c(c1)C)C)Nc2cc(OCC)ccc2OCC" D55 SMILES_CANONICAL CACTVS 3.341 "CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCCN)c(C)c2)c1" D55 SMILES CACTVS 3.341 "CCOc1ccc(OCC)c(NC(=O)c2cc(C)c(OCCN)c(C)c2)c1" D55 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOc1ccc(c(c1)NC(=O)c2cc(c(c(c2)C)OCCN)C)OCC" D55 SMILES "OpenEye OEToolkits" 1.5.0 "CCOc1ccc(c(c1)NC(=O)c2cc(c(c(c2)C)OCCN)C)OCC" D55 InChI InChI 1.03 "InChI=1S/C21H28N2O4/c1-5-25-17-7-8-19(26-6-2)18(13-17)23-21(24)16-11-14(3)20(15(4)12-16)27-10-9-22/h7-8,11-13H,5-6,9-10,22H2,1-4H3,(H,23,24)" D55 InChIKey InChI 1.03 PHTPPZCTHZHCQD-UHFFFAOYSA-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 D55 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide" D55 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethyl-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 D55 "Create component" 2007-12-05 EBI D55 "Modify aromatic_flag" 2011-06-04 RCSB D55 "Modify descriptor" 2011-06-04 RCSB #