data_3KY # _chem_comp.id 3KY _chem_comp.name "6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-10 _chem_comp.pdbx_modified_date 2015-01-16 _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 311.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3KY _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 4R9S _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 3KY O1 O1 O 0 1 N N N -50.878 1.663 9.855 1.761 1.598 -1.445 O1 3KY 1 3KY C19 C19 C 0 1 N N N -49.881 2.041 9.206 1.363 0.538 -0.991 C19 3KY 2 3KY C12 C12 C 0 1 N N N -49.782 1.920 7.803 2.217 -0.253 -0.192 C12 3KY 3 3KY C13 C13 C 0 1 Y N N -50.923 1.306 7.112 3.600 0.190 0.099 C13 3KY 4 3KY C18 C18 C 0 1 Y N N -52.070 2.065 6.838 4.531 0.300 -0.933 C18 3KY 5 3KY C17 C17 C 0 1 Y N N -53.168 1.480 6.194 5.818 0.714 -0.655 C17 3KY 6 3KY C16 C16 C 0 1 Y N N -53.131 0.120 5.841 6.185 1.018 0.643 C16 3KY 7 3KY C15 C15 C 0 1 Y N N -51.982 -0.644 6.127 5.265 0.910 1.671 C15 3KY 8 3KY C14 C14 C 0 1 Y N N -50.887 -0.048 6.766 3.974 0.503 1.405 C14 3KY 9 3KY C C C 0 1 N N N -48.667 2.350 7.113 1.735 -1.458 0.319 C 3KY 10 3KY O O O 0 1 N N N -48.608 2.221 5.749 2.524 -2.243 1.090 O 3KY 11 3KY N N N 0 1 N N N -48.789 2.637 9.843 0.108 0.124 -1.248 N 3KY 12 3KY C2 C2 C 0 1 N N N -47.638 3.077 9.181 -0.359 -1.053 -0.754 C2 3KY 13 3KY C1 C1 C 0 1 N N N -47.546 2.950 7.806 0.416 -1.844 0.020 C1 3KY 14 3KY C3 C3 C 0 1 N N N -46.593 3.681 10.065 -1.771 -1.477 -1.066 C3 3KY 15 3KY C4 C4 C 0 1 N N N -45.797 2.687 10.924 -2.730 -0.837 -0.060 C4 3KY 16 3KY C11 C11 C 0 1 N N N -46.498 1.330 11.027 -4.146 -1.365 -0.298 C11 3KY 17 3KY C10 C10 C 0 1 N N N -45.654 0.305 11.801 -5.105 -0.725 0.707 C10 3KY 18 3KY C7 C7 C 0 1 N N N -44.482 0.842 12.646 -5.091 0.794 0.529 C7 3KY 19 3KY C9 C9 C 0 1 N N N -43.243 1.014 11.755 -6.050 1.435 1.535 C9 3KY 20 3KY C8 C8 C 0 1 N N N -44.159 -0.164 13.752 -5.534 1.146 -0.892 C8 3KY 21 3KY C6 C6 C 0 1 N N N -44.897 2.192 13.274 -3.674 1.323 0.767 C6 3KY 22 3KY C5 C5 C 0 1 N N N -45.542 3.235 12.335 -2.716 0.682 -0.238 C5 3KY 23 3KY H1 H1 H 0 1 N N N -52.107 3.106 7.125 4.246 0.062 -1.947 H1 3KY 24 3KY H2 H2 H 0 1 N N N -54.042 2.073 5.969 6.541 0.799 -1.454 H2 3KY 25 3KY H3 H3 H 0 1 N N N -53.979 -0.337 5.353 7.195 1.337 0.856 H3 3KY 26 3KY H4 H4 H 0 1 N N N -51.946 -1.688 5.854 5.558 1.150 2.683 H4 3KY 27 3KY H5 H5 H 0 1 N N N -50.011 -0.637 6.992 3.257 0.420 2.209 H5 3KY 28 3KY H6 H6 H 0 1 N N N -47.780 2.563 5.434 2.095 -3.055 1.393 H6 3KY 29 3KY H7 H7 H 0 1 N N N -48.833 2.756 10.835 -0.472 0.675 -1.795 H7 3KY 30 3KY H8 H8 H 0 1 N N N -46.671 3.286 7.270 0.024 -2.773 0.406 H8 3KY 31 3KY H9 H9 H 0 1 N N N -45.880 4.223 9.426 -2.033 -1.156 -2.074 H9 3KY 32 3KY H10 H10 H 0 1 N N N -47.091 4.391 10.742 -1.847 -2.563 -1.000 H10 3KY 33 3KY H11 H11 H 0 1 N N N -44.821 2.529 10.441 -2.414 -1.087 0.953 H11 3KY 34 3KY H12 H12 H 0 1 N N N -47.458 1.465 11.546 -4.461 -1.115 -1.311 H12 3KY 35 3KY H13 H13 H 0 1 N N N -46.681 0.946 10.012 -4.156 -2.448 -0.172 H13 3KY 36 3KY H14 H14 H 0 1 N N N -46.331 -0.233 12.481 -6.114 -1.101 0.538 H14 3KY 37 3KY H15 H15 H 0 1 N N N -45.236 -0.399 11.067 -4.789 -0.975 1.720 H15 3KY 38 3KY H16 H16 H 0 1 N N N -42.407 1.397 12.359 -5.734 1.185 2.548 H16 3KY 39 3KY H17 H17 H 0 1 N N N -42.966 0.042 11.321 -6.039 2.517 1.408 H17 3KY 40 3KY H18 H18 H 0 1 N N N -43.468 1.726 10.947 -7.058 1.059 1.365 H18 3KY 41 3KY H19 H19 H 0 1 N N N -45.040 -0.296 14.397 -6.542 0.770 -1.062 H19 3KY 42 3KY H20 H20 H 0 1 N N N -43.887 -1.130 13.301 -5.523 2.228 -1.019 H20 3KY 43 3KY H21 H21 H 0 1 N N N -43.317 0.210 14.353 -4.850 0.689 -1.609 H21 3KY 44 3KY H22 H22 H 0 1 N N N -43.994 2.648 13.706 -3.664 2.405 0.641 H22 3KY 45 3KY H23 H23 H 0 1 N N N -45.619 1.977 14.076 -3.359 1.072 1.780 H23 3KY 46 3KY H24 H24 H 0 1 N N N -44.870 4.103 12.259 -1.707 1.059 -0.068 H24 3KY 47 3KY H25 H25 H 0 1 N N N -46.502 3.552 12.768 -3.031 0.933 -1.251 H25 3KY 48 # 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 3KY O C SING N N 1 3KY C16 C15 DOUB Y N 2 3KY C16 C17 SING Y N 3 3KY C15 C14 SING Y N 4 3KY C17 C18 DOUB Y N 5 3KY C14 C13 DOUB Y N 6 3KY C18 C13 SING Y N 7 3KY C13 C12 SING N N 8 3KY C C12 DOUB N N 9 3KY C C1 SING N N 10 3KY C12 C19 SING N N 11 3KY C1 C2 DOUB N N 12 3KY C2 N SING N N 13 3KY C2 C3 SING N N 14 3KY C19 N SING N N 15 3KY C19 O1 DOUB N N 16 3KY C3 C4 SING N N 17 3KY C4 C11 SING N N 18 3KY C4 C5 SING N N 19 3KY C11 C10 SING N N 20 3KY C9 C7 SING N N 21 3KY C10 C7 SING N N 22 3KY C5 C6 SING N N 23 3KY C7 C6 SING N N 24 3KY C7 C8 SING N N 25 3KY C18 H1 SING N N 26 3KY C17 H2 SING N N 27 3KY C16 H3 SING N N 28 3KY C15 H4 SING N N 29 3KY C14 H5 SING N N 30 3KY O H6 SING N N 31 3KY N H7 SING N N 32 3KY C1 H8 SING N N 33 3KY C3 H9 SING N N 34 3KY C3 H10 SING N N 35 3KY C4 H11 SING N N 36 3KY C11 H12 SING N N 37 3KY C11 H13 SING N N 38 3KY C10 H14 SING N N 39 3KY C10 H15 SING N N 40 3KY C9 H16 SING N N 41 3KY C9 H17 SING N N 42 3KY C9 H18 SING N N 43 3KY C8 H19 SING N N 44 3KY C8 H20 SING N N 45 3KY C8 H21 SING N N 46 3KY C6 H22 SING N N 47 3KY C6 H23 SING N N 48 3KY C5 H24 SING N N 49 3KY C5 H25 SING N N 50 # 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 3KY SMILES ACDLabs 12.01 "O=C2C(c1ccccc1)=C(O)C=C(N2)CC3CCC(C)(C)CC3" 3KY InChI InChI 1.03 "InChI=1S/C20H25NO2/c1-20(2)10-8-14(9-11-20)12-16-13-17(22)18(19(23)21-16)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H2,21,22,23)" 3KY InChIKey InChI 1.03 WKDRRKVUJLNFSR-UHFFFAOYSA-N 3KY SMILES_CANONICAL CACTVS 3.385 "CC1(C)CCC(CC1)CC2=CC(=C(C(=O)N2)c3ccccc3)O" 3KY SMILES CACTVS 3.385 "CC1(C)CCC(CC1)CC2=CC(=C(C(=O)N2)c3ccccc3)O" 3KY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(CCC(CC1)CC2=CC(=C(C(=O)N2)c3ccccc3)O)C" 3KY SMILES "OpenEye OEToolkits" 1.7.6 "CC1(CCC(CC1)CC2=CC(=C(C(=O)N2)c3ccccc3)O)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 3KY "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one" 3KY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[(4,4-dimethylcyclohexyl)methyl]-4-oxidanyl-3-phenyl-1H-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 3KY "Create component" 2014-09-10 PDBJ 3KY "Initial release" 2015-01-21 RCSB #