data_ZU4 # _chem_comp.id ZU4 _chem_comp.name "1-(2-CHLOROBENZYL)-4-HEXYLPYRIDIN-2(1H)-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-13 _chem_comp.pdbx_modified_date 2014-09-05 _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 303.826 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZU4 _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 3ZU4 _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 ZU4 O17 O17 O 0 1 N N N 32.445 -18.927 2.553 -0.977 -2.535 -0.712 O17 ZU4 1 ZU4 C6 C6 C 0 1 N N N 33.306 -19.667 3.058 -0.451 -1.462 -0.464 C6 ZU4 2 ZU4 C1 C1 C 0 1 N N N 34.171 -20.420 2.252 0.794 -1.423 0.188 C1 ZU4 3 ZU4 C2 C2 C 0 1 N N N 35.110 -21.264 2.822 1.369 -0.216 0.457 C2 ZU4 4 ZU4 C16 C16 C 0 1 N N N 36.058 -22.050 1.932 2.703 -0.147 1.155 C16 ZU4 5 ZU4 C17 C17 C 0 1 N N N 35.953 -23.572 2.087 3.818 -0.032 0.113 C17 ZU4 6 ZU4 C18 C18 C 0 1 N N N 34.499 -24.033 2.112 5.172 0.038 0.821 C18 ZU4 7 ZU4 C19 C19 C 0 1 N N N 34.328 -25.477 1.610 6.287 0.153 -0.221 C19 ZU4 8 ZU4 C20 C20 C 0 1 N N N 35.383 -26.424 2.178 7.641 0.224 0.488 C20 ZU4 9 ZU4 C21 C21 C 0 1 N N N 34.953 -27.827 1.761 8.756 0.339 -0.554 C21 ZU4 10 ZU4 C3 C3 C 0 1 N N N 35.214 -21.366 4.209 0.706 0.959 0.078 C3 ZU4 11 ZU4 C4 C4 C 0 1 N N N 34.369 -20.632 5.036 -0.492 0.887 -0.549 C4 ZU4 12 ZU4 C8 C8 C 0 1 Y N N 29.958 -19.378 5.839 -3.854 0.849 0.090 C8 ZU4 13 ZU4 C9 C9 C 0 1 Y N N 28.824 -20.194 5.849 -4.873 0.866 1.027 C9 ZU4 14 ZU4 C10 C10 C 0 1 Y N N 28.918 -21.517 5.414 -5.500 -0.312 1.387 C10 ZU4 15 ZU4 C11 C11 C 0 1 Y N N 30.136 -22.022 4.972 -5.109 -1.507 0.811 C11 ZU4 16 ZU4 C12 C12 C 0 1 Y N N 31.254 -21.200 4.978 -4.092 -1.525 -0.124 C12 ZU4 17 ZU4 C13 C13 C 0 1 Y N N 31.194 -19.870 5.411 -3.464 -0.347 -0.485 C13 ZU4 18 ZU4 NAD NAD N 0 1 N N N 33.422 -19.779 4.465 -1.061 -0.315 -0.821 NAD ZU4 19 ZU4 C14 C14 C 0 1 N N N 32.495 -19.037 5.358 -2.355 -0.366 -1.505 C14 ZU4 20 ZU4 CL CL CL 0 0 N N N 29.816 -17.733 6.386 -3.071 2.329 -0.368 CL ZU4 21 ZU4 H1 H1 H 0 1 N N N 34.105 -20.341 1.177 1.289 -2.340 0.472 H1 ZU4 22 ZU4 H161 H161 H 0 0 N N N 35.839 -21.794 0.885 2.726 0.724 1.809 H161 ZU4 23 ZU4 H162 H162 H 0 0 N N N 37.088 -21.749 2.175 2.851 -1.050 1.747 H162 ZU4 24 ZU4 H3 H3 H 0 1 N N N 35.956 -22.019 4.644 1.150 1.921 0.285 H3 ZU4 25 ZU4 H171 H171 H 0 0 N N N 36.466 -24.054 1.241 3.795 -0.903 -0.542 H171 ZU4 26 ZU4 H172 H172 H 0 0 N N N 36.438 -23.870 3.028 3.670 0.871 -0.479 H172 ZU4 27 ZU4 H181 H181 H 0 0 N N N 34.128 -23.973 3.146 5.195 0.910 1.476 H181 ZU4 28 ZU4 H182 H182 H 0 0 N N N 33.906 -23.364 1.470 5.320 -0.865 1.413 H182 ZU4 29 ZU4 H191 H191 H 0 0 N N N 33.333 -25.838 1.908 6.264 -0.718 -0.875 H191 ZU4 30 ZU4 H192 H192 H 0 0 N N N 34.406 -25.480 0.513 6.139 1.057 -0.813 H192 ZU4 31 ZU4 H201 H201 H 0 0 N N N 36.373 -26.188 1.762 7.664 1.095 1.142 H201 ZU4 32 ZU4 H202 H202 H 0 0 N N N 35.418 -26.345 3.275 7.789 -0.679 1.080 H202 ZU4 33 ZU4 H211 H211 H 0 0 N N N 35.677 -28.562 2.142 8.733 -0.532 -1.209 H211 ZU4 34 ZU4 H212 H212 H 0 0 N N N 33.958 -28.044 2.176 8.608 1.242 -1.146 H212 ZU4 35 ZU4 H213 H213 H 0 0 N N N 34.913 -27.887 0.663 9.721 0.389 -0.050 H213 ZU4 36 ZU4 H4 H4 H 0 1 N N N 34.445 -20.721 6.110 -0.999 1.795 -0.839 H4 ZU4 37 ZU4 H9 H9 H 0 1 N N N 27.878 -19.802 6.192 -5.178 1.799 1.477 H9 ZU4 38 ZU4 H10 H10 H 0 1 N N N 28.043 -22.150 5.421 -6.295 -0.299 2.117 H10 ZU4 39 ZU4 H11 H11 H 0 1 N N N 30.211 -23.043 4.628 -5.599 -2.428 1.094 H11 ZU4 40 ZU4 H12 H12 H 0 1 N N N 32.199 -21.598 4.638 -3.787 -2.458 -0.573 H12 ZU4 41 ZU4 H141 H141 H 0 0 N N N 32.291 -18.036 4.950 -2.419 -1.281 -2.094 H141 ZU4 42 ZU4 H142 H142 H 0 0 N N N 32.929 -18.942 6.364 -2.452 0.497 -2.164 H142 ZU4 43 # 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 ZU4 O17 C6 DOUB N N 1 ZU4 C6 C1 SING N N 2 ZU4 C6 NAD SING N N 3 ZU4 C1 C2 DOUB N N 4 ZU4 C2 C16 SING N N 5 ZU4 C2 C3 SING N N 6 ZU4 C16 C17 SING N N 7 ZU4 C17 C18 SING N N 8 ZU4 C18 C19 SING N N 9 ZU4 C19 C20 SING N N 10 ZU4 C20 C21 SING N N 11 ZU4 C3 C4 DOUB N N 12 ZU4 C4 NAD SING N N 13 ZU4 C8 C9 SING Y N 14 ZU4 C8 C13 DOUB Y N 15 ZU4 C8 CL SING N N 16 ZU4 C9 C10 DOUB Y N 17 ZU4 C10 C11 SING Y N 18 ZU4 C11 C12 DOUB Y N 19 ZU4 C12 C13 SING Y N 20 ZU4 C13 C14 SING N N 21 ZU4 C14 NAD SING N N 22 ZU4 C1 H1 SING N N 23 ZU4 C16 H161 SING N N 24 ZU4 C16 H162 SING N N 25 ZU4 C3 H3 SING N N 26 ZU4 C17 H171 SING N N 27 ZU4 C17 H172 SING N N 28 ZU4 C18 H181 SING N N 29 ZU4 C18 H182 SING N N 30 ZU4 C19 H191 SING N N 31 ZU4 C19 H192 SING N N 32 ZU4 C20 H201 SING N N 33 ZU4 C20 H202 SING N N 34 ZU4 C21 H211 SING N N 35 ZU4 C21 H212 SING N N 36 ZU4 C21 H213 SING N N 37 ZU4 C4 H4 SING N N 38 ZU4 C9 H9 SING N N 39 ZU4 C10 H10 SING N N 40 ZU4 C11 H11 SING N N 41 ZU4 C12 H12 SING N N 42 ZU4 C14 H141 SING N N 43 ZU4 C14 H142 SING N N 44 # 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 ZU4 SMILES ACDLabs 12.01 "Clc1c(cccc1)CN2C=CC(=CC2=O)CCCCCC" ZU4 InChI InChI 1.03 "InChI=1S/C18H22ClNO/c1-2-3-4-5-8-15-11-12-20(18(21)13-15)14-16-9-6-7-10-17(16)19/h6-7,9-13H,2-5,8,14H2,1H3" ZU4 InChIKey InChI 1.03 PJBRBZYHOXOPFM-UHFFFAOYSA-N ZU4 SMILES_CANONICAL CACTVS 3.385 "CCCCCCC1=CC(=O)N(Cc2ccccc2Cl)C=C1" ZU4 SMILES CACTVS 3.385 "CCCCCCC1=CC(=O)N(Cc2ccccc2Cl)C=C1" ZU4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCC1=CC(=O)N(C=C1)Cc2ccccc2Cl" ZU4 SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCC1=CC(=O)N(C=C1)Cc2ccccc2Cl" # 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 ZU4 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-chlorobenzyl)-4-hexylpyridin-2(1H)-one" ZU4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[(2-chlorophenyl)methyl]-4-hexyl-pyridin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZU4 "Create component" 2011-07-13 EBI ZU4 "Modify descriptor" 2014-09-05 RCSB #