data_31A # _chem_comp.id 31A _chem_comp.name "N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-10 _chem_comp.pdbx_modified_date 2016-01-29 _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 367.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 31A _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 4CB1 _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 31A O1 O1 O 0 1 N N N 24.002 67.819 -0.459 -0.522 -0.222 0.266 O1 31A 1 31A C9 C9 C 0 1 N N N 25.306 67.872 -0.143 -0.511 0.982 0.097 C9 31A 2 31A N1 N1 N 0 1 N N N 25.634 67.979 1.099 0.661 1.647 0.061 N1 31A 3 31A C C C 0 1 N N N 24.648 68.105 2.002 1.845 0.963 0.214 C 31A 4 31A C1 C1 C 0 1 N N N 24.954 68.388 3.462 3.155 1.706 0.173 C1 31A 5 31A C2 C2 C 0 1 Y N N 24.934 69.922 3.652 4.290 0.734 0.364 C2 31A 6 31A C8 C8 C 0 1 Y N N 26.085 70.589 3.911 4.868 0.123 -0.732 C8 31A 7 31A C6 C6 C 0 1 Y N N 26.043 71.967 4.031 5.913 -0.772 -0.555 C6 31A 8 31A O O O 0 1 N N N 27.183 72.674 4.312 6.483 -1.374 -1.632 O 31A 9 31A C7 C7 C 0 1 N N N 28.422 72.052 4.715 7.555 -2.283 -1.375 C7 31A 10 31A C5 C5 C 0 1 Y N N 24.837 72.689 3.895 6.376 -1.050 0.723 C5 31A 11 31A C4 C4 C 0 1 Y N N 23.655 71.997 3.638 5.796 -0.437 1.815 C4 31A 12 31A C3 C3 C 0 1 Y N N 23.728 70.602 3.501 4.757 0.459 1.636 C3 31A 13 31A N N N 0 1 N N N 23.460 67.929 1.651 1.833 -0.317 0.393 N 31A 14 31A C10 C10 C 0 1 Y N N 26.350 67.658 -1.201 -1.780 1.714 -0.073 C10 31A 15 31A C20 C20 C 0 1 Y N N 27.500 66.953 -0.879 -1.772 3.098 -0.266 C20 31A 16 31A C19 C19 C 0 1 Y N N 28.471 66.694 -1.846 -2.961 3.776 -0.425 C19 31A 17 31A C18 C18 C 0 1 Y N N 28.323 67.084 -3.184 -4.166 3.092 -0.393 C18 31A 18 31A C17 C17 C 0 1 Y N N 27.182 67.790 -3.570 -4.188 1.724 -0.202 C17 31A 19 31A C11 C11 C 0 1 Y N N 26.181 68.098 -2.600 -3.000 1.025 -0.047 C11 31A 20 31A O2 O2 O 0 1 N N N 25.061 68.809 -2.899 -3.020 -0.319 0.134 O2 31A 21 31A C12 C12 C 0 1 N N N 25.191 69.805 -3.920 -4.301 -0.936 0.274 C12 31A 22 31A C16 C16 C 0 1 N N N 24.624 71.126 -3.386 -4.156 -2.247 1.052 C16 31A 23 31A C15 C15 C 0 1 N N N 23.083 70.979 -3.344 -5.521 -2.933 1.146 C15 31A 24 31A N2 N2 N 0 1 N N N 22.513 70.525 -4.606 -6.030 -3.199 -0.205 N2 31A 25 31A C14 C14 C 0 1 N N N 22.995 69.241 -5.173 -6.223 -1.952 -0.956 C14 31A 26 31A C13 C13 C 0 1 N N N 24.541 69.313 -5.230 -4.879 -1.236 -1.112 C13 31A 27 31A H1 H1 H 0 1 N N N 26.593 67.968 1.381 0.669 2.607 -0.073 H1 31A 28 31A H11C H11C H 0 0 N N N 24.192 67.920 4.103 3.261 2.204 -0.791 H11C 31A 29 31A H12C H12C H 0 0 N N N 25.946 67.990 3.722 3.175 2.450 0.970 H12C 31A 30 31A H H H 0 1 N N N 22.827 68.001 2.422 2.668 -0.799 0.501 H 31A 31 31A H8 H8 H 0 1 N N N 27.017 70.055 4.022 4.505 0.341 -1.726 H8 31A 32 31A H3 H3 H 0 1 N N N 22.831 70.045 3.274 4.307 0.941 2.492 H3 31A 33 31A H5 H5 H 0 1 N N N 24.831 73.765 3.989 7.190 -1.747 0.863 H5 31A 34 31A H71C H71C H 0 0 N N N 29.185 72.827 4.882 7.198 -3.095 -0.740 H71C 31A 35 31A H72C H72C H 0 0 N N N 28.263 71.488 5.646 7.918 -2.692 -2.318 H72C 31A 36 31A H73C H73C H 0 0 N N N 28.762 71.367 3.925 8.365 -1.757 -0.871 H73C 31A 37 31A H4 H4 H 0 1 N N N 22.713 72.517 3.547 6.156 -0.653 2.810 H4 31A 38 31A H20 H20 H 0 1 N N N 27.645 66.601 0.132 -0.836 3.635 -0.292 H20 31A 39 31A H19 H19 H 0 1 N N N 29.371 66.173 -1.553 -2.954 4.845 -0.574 H19 31A 40 31A H18 H18 H 0 1 N N N 29.085 66.841 -3.910 -5.093 3.631 -0.518 H18 31A 41 31A H17 H17 H 0 1 N N N 27.057 68.101 -4.597 -5.131 1.199 -0.178 H17 31A 42 31A H12 H12 H 0 1 N N N 26.260 69.964 -4.124 -4.972 -0.266 0.811 H12 31A 43 31A H161 H161 H 0 0 N N N 25.012 71.321 -2.375 -3.455 -2.901 0.535 H161 31A 44 31A H162 H162 H 0 0 N N N 24.906 71.954 -4.053 -3.785 -2.035 2.055 H162 31A 45 31A H131 H131 H 0 0 N N N 24.826 70.002 -6.039 -5.024 -0.303 -1.656 H131 31A 46 31A H132 H132 H 0 0 N N N 24.927 68.307 -5.452 -4.189 -1.875 -1.664 H132 31A 47 31A H151 H151 H 0 0 N N N 22.823 70.251 -2.561 -5.418 -3.873 1.687 H151 31A 48 31A H152 H152 H 0 0 N N N 22.646 71.957 -3.095 -6.218 -2.283 1.675 H152 31A 49 31A H2 H2 H 0 1 N N N 21.526 70.437 -4.471 -5.421 -3.830 -0.704 H2 31A 50 31A H141 H141 H 0 0 N N N 22.681 68.405 -4.531 -6.630 -2.179 -1.941 H141 31A 51 31A H142 H142 H 0 0 N N N 22.587 69.100 -6.185 -6.917 -1.307 -0.416 H142 31A 52 # 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 31A O1 C9 DOUB N N 1 31A C9 N1 SING N N 2 31A C9 C10 SING N N 3 31A N1 C SING N N 4 31A C C1 SING N N 5 31A C N DOUB N N 6 31A C1 C2 SING N N 7 31A C2 C8 SING Y N 8 31A C2 C3 DOUB Y N 9 31A C8 C6 DOUB Y N 10 31A C6 O SING N N 11 31A C6 C5 SING Y N 12 31A O C7 SING N N 13 31A C5 C4 DOUB Y N 14 31A C4 C3 SING Y N 15 31A C10 C20 SING Y N 16 31A C10 C11 DOUB Y N 17 31A C20 C19 DOUB Y N 18 31A C19 C18 SING Y N 19 31A C18 C17 DOUB Y N 20 31A C17 C11 SING Y N 21 31A C11 O2 SING N N 22 31A O2 C12 SING N N 23 31A C12 C16 SING N N 24 31A C12 C13 SING N N 25 31A C16 C15 SING N N 26 31A C15 N2 SING N N 27 31A N2 C14 SING N N 28 31A C14 C13 SING N N 29 31A N1 H1 SING N N 30 31A C1 H11C SING N N 31 31A C1 H12C SING N N 32 31A N H SING N N 33 31A C8 H8 SING N N 34 31A C3 H3 SING N N 35 31A C5 H5 SING N N 36 31A C7 H71C SING N N 37 31A C7 H72C SING N N 38 31A C7 H73C SING N N 39 31A C4 H4 SING N N 40 31A C20 H20 SING N N 41 31A C19 H19 SING N N 42 31A C18 H18 SING N N 43 31A C17 H17 SING N N 44 31A C12 H12 SING N N 45 31A C16 H161 SING N N 46 31A C16 H162 SING N N 47 31A C13 H131 SING N N 48 31A C13 H132 SING N N 49 31A C15 H151 SING N N 50 31A C15 H152 SING N N 51 31A N2 H2 SING N N 52 31A C14 H141 SING N N 53 31A C14 H142 SING N N 54 # 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 31A SMILES ACDLabs 12.01 "O=C(c2c(OC1CCNCC1)cccc2)NC(=[N@H])Cc3cccc(OC)c3" 31A InChI InChI 1.03 "InChI=1S/C21H25N3O3/c1-26-17-6-4-5-15(13-17)14-20(22)24-21(25)18-7-2-3-8-19(18)27-16-9-11-23-12-10-16/h2-8,13,16,23H,9-12,14H2,1H3,(H2,22,24,25)" 31A InChIKey InChI 1.03 WTWXRFGIIFJWMN-UHFFFAOYSA-N 31A SMILES_CANONICAL CACTVS 3.385 "COc1cccc(CC(=N)NC(=O)c2ccccc2OC3CCNCC3)c1" 31A SMILES CACTVS 3.385 "COc1cccc(CC(=N)NC(=O)c2ccccc2OC3CCNCC3)c1" 31A SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(\Cc1cccc(c1)OC)/NC(=O)c2ccccc2OC3CCNCC3" 31A SMILES "OpenEye OEToolkits" 1.9.2 "COc1cccc(c1)CC(=N)NC(=O)c2ccccc2OC3CCNCC3" # 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 31A "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1E)-2-(3-methoxyphenyl)ethanimidoyl]-2-(piperidin-4-yloxy)benzamide" 31A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-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 31A "Create component" 2013-10-10 EBI 31A "Other modification" 2013-10-14 EBI 31A "Modify descriptor" 2014-09-05 RCSB 31A "Initial release" 2016-02-03 RCSB #