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 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 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 Y N 8 D56 C7 C31 DOUB Y N 9 D56 C8 C9 DOUB Y N 10 D56 C9 CL SING N N 11 D56 C9 C11 SING Y N 12 D56 C11 C12 DOUB Y N 13 D56 C11 O12 SING N N 14 D56 C12 N13 SING N N 15 D56 C12 C31 SING Y N 16 D56 N13 C14 SING N N 17 D56 C14 O15 DOUB N N 18 D56 C14 C16 SING N N 19 D56 C16 C17 SING Y N 20 D56 C16 C30 DOUB Y N 21 D56 C17 C18 DOUB Y N 22 D56 C18 C19 SING N 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 N N 33 D56 C2 H2C1 SING N N 34 D56 C2 H2C2 SING N N 35 D56 C6 H6C1 SING N N 36 D56 C6 H6C2 SING N 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 N 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 N 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 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" D56 InChI InChI 1.03 "InChI=1S/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)" D56 InChIKey InChI 1.03 CKBBGCJYKCLKHE-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D56 "Create component" 2007-12-05 EBI D56 "Modify aromatic_flag" 2011-06-04 RCSB D56 "Modify descriptor" 2011-06-04 RCSB #