data_D56
# 
_chem_comp.id                                    D56 
_chem_comp.name                                  4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C24 H32 Cl N3 O3" 
_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                        445.982 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D56 
_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        2VIW 
_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 
D56 N1   N1   N  0 1 N N N 22.398 12.537 29.264 22.398 12.537 29.264 N1   D56 1  
D56 C2   C2   C  0 1 N N N 21.638 13.792 29.271 21.638 13.792 29.271 C2   D56 2  
D56 C3   C3   C  0 1 N N N 20.538 13.755 28.221 20.538 13.755 28.221 C3   D56 3  
D56 C4   C4   C  0 1 N N N 19.609 12.574 28.447 19.609 12.574 28.447 C4   D56 4  
D56 C5   C5   C  0 1 N N N 20.398 11.283 28.575 20.398 11.283 28.575 C5   D56 5  
D56 C6   C6   C  0 1 N N N 21.507 11.422 29.607 21.507 11.422 29.607 C6   D56 6  
D56 C7   C7   C  0 1 Y N N 23.692 12.494 29.864 23.692 12.494 29.864 C7   D56 7  
D56 C8   C8   C  0 1 Y N N 23.932 13.121 31.080 23.932 13.121 31.080 C8   D56 8  
D56 C9   C9   C  0 1 Y N N 25.186 13.057 31.672 25.186 13.057 31.672 C9   D56 9  
D56 CL   CL   CL 0 0 N N N 25.452 13.839 33.194 25.452 13.839 33.194 CL   D56 10 
D56 C11  C11  C  0 1 Y N N 26.219 12.339 31.056 26.219 12.339 31.056 C11  D56 11 
D56 C12  C12  C  0 1 Y N N 25.988 11.718 29.832 25.988 11.718 29.832 C12  D56 12 
D56 N13  N13  N  0 1 N N N 27.048 11.001 29.251 27.048 11.001 29.251 N13  D56 13 
D56 C14  C14  C  0 1 N N N 27.298 10.809 27.953 27.298 10.809 27.953 C14  D56 14 
D56 O15  O15  O  0 1 N N N 26.797 11.476 27.080 26.797 11.476 27.080 O15  D56 15 
D56 C16  C16  C  0 1 Y N N 28.222 9.683  27.638 28.222 9.683  27.638 C16  D56 16 
D56 C17  C17  C  0 1 Y N N 27.979 8.435  28.204 27.979 8.435  28.204 C17  D56 17 
D56 C18  C18  C  0 1 Y N N 28.795 7.349  27.920 28.795 7.349  27.920 C18  D56 18 
D56 C10  C10  C  0 1 N N N 29.667 13.284 31.940 29.667 13.284 31.940 C10  D56 19 
D56 C19  C19  C  0 1 N N N 28.523 6.002  28.535 28.523 6.002  28.535 C19  D56 20 
D56 C20  C20  C  0 1 Y N N 29.876 7.534  27.049 29.876 7.534  27.049 C20  D56 21 
D56 O21  O21  O  0 1 N N N 30.702 6.472  26.784 30.702 6.472  26.784 O21  D56 22 
D56 C22  C22  C  0 1 N N N 31.691 6.144  27.772 31.691 6.144  27.772 C22  D56 23 
D56 C23  C23  C  0 1 N N N 31.835 4.635  27.807 31.835 4.635  27.807 C23  D56 24 
D56 N24  N24  N  0 1 N N N 33.118 4.218  27.175 33.118 4.218  27.175 N24  D56 25 
D56 C28  C28  C  0 1 Y N N 30.138 8.793  26.473 30.138 8.793  26.473 C28  D56 26 
D56 C29  C29  C  0 1 N N N 31.308 8.985  25.546 31.308 8.985  25.546 C29  D56 27 
D56 C30  C30  C  0 1 Y N N 29.298 9.857  26.776 29.298 9.857  26.776 C30  D56 28 
D56 C31  C31  C  0 1 Y N N 24.726 11.788 29.259 24.726 11.788 29.259 C31  D56 29 
D56 O12  O12  O  0 1 N N N 27.486 12.280 31.586 27.486 12.280 31.586 O12  D56 30 
D56 C13  C13  C  0 1 N N N 28.471 13.216 31.045 28.471 13.216 31.045 C13  D56 31 
D56 H2C1 1H2C H  0 0 N N N 21.185 13.933 30.263 21.184 13.933 30.263 H2C1 D56 32 
D56 H2C2 2H2C H  0 0 N N N 22.321 14.623 29.042 22.321 14.623 29.042 H2C2 D56 33 
D56 H6C1 1H6C H  0 0 N N N 22.091 10.490 29.634 22.091 10.490 29.634 H6C1 D56 34 
D56 H6C2 2H6C H  0 0 N N N 21.054 11.620 30.590 21.054 11.620 30.590 H6C2 D56 35 
D56 H3C1 1H3C H  0 0 N N N 19.955 14.686 28.282 19.955 14.686 28.282 H3C1 D56 36 
D56 H3C2 2H3C H  0 0 N N N 21.002 13.652 27.229 21.002 13.652 27.229 H3C2 D56 37 
D56 H4C1 1H4C H  0 0 N N N 19.038 12.739 29.373 19.038 12.739 29.373 H4C1 D56 38 
D56 H4C2 2H4C H  0 0 N N N 18.930 12.489 27.586 18.930 12.489 27.586 H4C2 D56 39 
D56 H5C1 1H5C H  0 0 N N N 19.717 10.478 28.888 19.717 10.477 28.888 H5C1 D56 40 
D56 H5C2 2H5C H  0 0 N N N 20.852 11.051 27.600 20.852 11.051 27.600 H5C2 D56 41 
D56 H8   H8   H  0 1 N N N 23.136 13.663 31.569 23.136 13.663 31.569 H8   D56 42 
D56 H31  H31  H  0 1 N N N 24.543 11.283 28.322 24.543 11.283 28.322 H31  D56 43 
D56 H13  H13  H  0 1 N N N 27.695 10.583 29.888 27.695 10.583 29.888 H13  D56 44 
D56 H17  H17  H  0 1 N N N 27.142 8.310  28.875 27.142 8.310  28.875 H17  D56 45 
D56 H30  H30  H  0 1 N N N 29.483 10.827 26.338 29.483 10.827 26.338 H30  D56 46 
D56 H191 1H19 H  0 0 N N N 28.457 5.243  27.742 28.457 5.243  27.742 H191 D56 47 
D56 H192 2H19 H  0 0 N N N 29.340 5.742  29.224 29.340 5.742  29.224 H192 D56 48 
D56 H193 3H19 H  0 0 N N N 27.573 6.037  29.089 27.573 6.037  29.089 H193 D56 49 
D56 H101 1H10 H  0 0 N N N 30.582 13.301 31.330 30.582 13.301 31.330 H101 D56 50 
D56 H102 2H10 H  0 0 N N N 29.617 14.198 32.550 29.617 14.198 32.550 H102 D56 51 
D56 H103 3H10 H  0 0 N N N 29.682 12.403 32.599 29.682 12.403 32.599 H103 D56 52 
D56 H131 1H13 H  0 0 N N N 28.018 14.215 30.970 28.018 14.215 30.970 H131 D56 53 
D56 H132 2H13 H  0 0 N N N 28.787 12.869 30.050 28.787 12.869 30.050 H132 D56 54 
D56 H221 1H22 H  0 0 N N N 32.653 6.607  27.509 32.653 6.607  27.509 H221 D56 55 
D56 H222 2H22 H  0 0 N N N 31.384 6.521  28.759 31.384 6.521  28.759 H222 D56 56 
D56 H231 1H23 H  0 0 N N N 31.822 4.296  28.853 31.822 4.296  28.853 H231 D56 57 
D56 H232 2H23 H  0 0 N N N 31.001 4.185  27.249 31.000 4.185  27.250 H232 D56 58 
D56 H241 1H24 H  0 0 N N N 32.989 4.125  26.188 32.989 4.125  26.188 H241 D56 59 
D56 H242 2H24 H  0 0 N N N 33.818 4.909  27.356 33.818 4.909  27.356 H242 D56 60 
D56 H291 1H29 H  0 0 N N N 30.950 9.032  24.507 30.949 9.032  24.507 H291 D56 61 
D56 H292 2H29 H  0 0 N N N 31.825 9.923  25.798 31.825 9.923  25.798 H292 D56 62 
D56 H293 3H29 H  0 0 N N N 32.005 8.141  25.655 32.005 8.141  25.656 H293 D56 63 
# 
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 
D56 N1  C2   SING N N 1  
D56 N1  C6   SING N N 2  
D56 N1  C7   SING N N 3  
D56 C2  C3   SING N N 4  
D56 C3  C4   SING N N 5  
D56 C4  C5   SING N N 6  
D56 C5  C6   SING N N 7  
D56 C7  C8   SING N N 8  
D56 C7  C31  DOUB N N 9  
D56 C8  C9   DOUB N N 10 
D56 C9  CL   SING N N 11 
D56 C9  C11  SING N N 12 
D56 C11 C12  DOUB N N 13 
D56 C11 O12  SING N N 14 
D56 C12 N13  SING N N 15 
D56 C12 C31  SING N N 16 
D56 N13 C14  SING N N 17 
D56 C14 O15  DOUB Y N 18 
D56 C14 C16  SING Y N 19 
D56 C16 C17  SING Y N 20 
D56 C16 C30  DOUB N N 21 
D56 C17 C18  DOUB N N 22 
D56 C18 C19  SING Y N 23 
D56 C18 C20  SING Y N 24 
D56 C10 C13  SING N N 25 
D56 C20 O21  SING N N 26 
D56 C20 C28  DOUB Y N 27 
D56 O21 C22  SING N N 28 
D56 C22 C23  SING N N 29 
D56 C23 N24  SING N N 30 
D56 C28 C29  SING N N 31 
D56 C28 C30  SING Y N 32 
D56 O12 C13  SING Y N 33 
D56 C2  H2C1 SING Y N 34 
D56 C2  H2C2 SING N N 35 
D56 C6  H6C1 SING N N 36 
D56 C6  H6C2 SING Y N 37 
D56 C3  H3C1 SING N N 38 
D56 C3  H3C2 SING N N 39 
D56 C4  H4C1 SING N N 40 
D56 C4  H4C2 SING N N 41 
D56 C5  H5C1 SING N N 42 
D56 C5  H5C2 SING N N 43 
D56 C8  H8   SING N N 44 
D56 C31 H31  SING N N 45 
D56 N13 H13  SING Y N 46 
D56 C17 H17  SING N N 47 
D56 C30 H30  SING N N 48 
D56 C19 H191 SING N N 49 
D56 C19 H192 SING N N 50 
D56 C19 H193 SING N N 51 
D56 C10 H101 SING N N 52 
D56 C10 H102 SING N N 53 
D56 C10 H103 SING N N 54 
D56 C13 H131 SING N N 55 
D56 C13 H132 SING N N 56 
D56 C22 H221 SING Y N 57 
D56 C22 H222 SING N N 58 
D56 C23 H231 SING N N 59 
D56 C23 H232 SING N N 60 
D56 N24 H241 SING N N 61 
D56 N24 H242 SING N N 62 
D56 C29 H291 SING N N 63 
D56 C29 H292 SING N N 64 
D56 C29 H293 SING N N 65 
# 
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 
D56 SMILES           ACDLabs              10.04 O=C(c1cc(c(OCCN)c(c1)C)C)Nc2cc(cc(Cl)c2OCC)N3CCCCC3                                                                                                         
D56 InChI            InChI                1.02b InChI=1/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)/f/h27H 
D56 InChIKey         InChI                1.02b CKBBGCJYKCLKHE-LELJVTLKCG                                                                                                                                   
D56 SMILES_CANONICAL CACTVS               3.341 CCOc1c(Cl)cc(cc1NC(=O)c2cc(C)c(OCCN)c(C)c2)N3CCCCC3                                                                                                         
D56 SMILES           CACTVS               3.341 CCOc1c(Cl)cc(cc1NC(=O)c2cc(C)c(OCCN)c(C)c2)N3CCCCC3                                                                                                         
D56 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOc1c(cc(cc1Cl)N2CCCCC2)NC(=O)c3cc(c(c(c3)C)OCCN)C                                                                                                         
D56 SMILES           "OpenEye OEToolkits" 1.5.0 CCOc1c(cc(cc1Cl)N2CCCCC2)NC(=O)c3cc(c(c(c3)C)OCCN)C                                                                                                         
# 
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 
D56 "SYSTEMATIC NAME" ACDLabs              10.04 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide   
D56 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-yl-phenyl)-3,5-dimethyl-benzamide 
# 
