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                    2008-10-14 
_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 N N 5  
D55 C7  C31  SING N N 6  
D55 C7  O3   SING N N 7  
D55 C8  C9   SING N N 8  
D55 C9  C11  DOUB N N 9  
D55 C11 C12  SING N N 10 
D55 C11 O8   SING N N 11 
D55 C12 N13  SING N N 12 
D55 C12 C31  DOUB N N 13 
D55 N13 C14  SING N N 14 
D55 C14 O15  DOUB Y N 15 
D55 C14 C16  SING N N 16 
D55 C16 C17  SING Y N 17 
D55 C16 C30  DOUB N N 18 
D55 C17 C18  DOUB Y N 19 
D55 C18 C19  SING Y N 20 
D55 C18 C20  SING N N 21 
D55 C20 O21  SING N N 22 
D55 C20 C28  DOUB N N 23 
D55 O21 C22  SING Y 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 N N 28 
D55 C2  H2C1 SING Y N 29 
D55 C2  H2C2 SING Y N 30 
D55 C2  H2C3 SING Y N 31 
D55 C3  H3C1 SING N N 32 
D55 C3  H3C2 SING N N 33 
D55 C5  H5C1 SING Y 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 Y 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 Y 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 Y 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 InChI            InChI                1.02b InChI=1/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)/f/h23H 
D55 InChIKey         InChI                1.02b PHTPPZCTHZHCQD-MPIMZMORCN                                                                                                                          
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                                                                                                       
# 
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 
# 
