data_B4O # _chem_comp.id B4O _chem_comp.name 6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-11 _chem_comp.pdbx_modified_date 2019-04-12 _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 207.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B4O _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 6J10 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 B4O C1 C1 C 0 1 N N N -6.436 -10.400 21.047 -1.806 -0.168 1.251 C1 B4O 1 B4O C2 C2 C 0 1 N N N -6.331 -10.147 23.535 -1.803 -0.147 -1.247 C2 B4O 2 B4O C3 C3 C 0 1 N N N -5.916 -9.008 20.959 -3.300 -0.498 1.247 C3 B4O 3 B4O C4 C4 C 0 1 N N N -5.447 -8.899 23.476 -3.297 -0.477 -1.252 C4 B4O 4 B4O C5 C5 C 0 1 N N N -4.931 -8.605 22.072 -3.952 0.107 0.002 C5 B4O 5 B4O O1 O1 O 0 1 N N N -10.297 -13.401 22.808 2.377 2.355 0.006 O1 B4O 6 B4O C9 C6 C 0 1 N N N -9.162 -13.343 22.357 2.031 1.184 0.006 C9 B4O 7 B4O N N1 N 0 1 N N N -8.344 -12.251 22.659 0.722 0.869 0.002 N B4O 8 B4O O O2 O 0 1 N N N -8.877 -11.216 23.501 -0.246 1.902 -0.002 O B4O 9 B4O C10 C7 C 0 1 N N N -8.739 -14.357 21.553 3.000 0.166 0.004 C10 B4O 10 B4O C8 C8 C 0 1 N N N -7.470 -14.327 21.048 2.598 -1.138 -0.001 C8 B4O 11 B4O C11 C9 C 0 1 N N N -7.055 -15.475 20.214 3.616 -2.249 -0.009 C11 B4O 12 B4O C7 C10 C 0 1 N N N -6.606 -13.281 21.331 1.227 -1.432 -0.005 C7 B4O 13 B4O C6 C11 C 0 1 N N N -7.029 -12.242 22.155 0.320 -0.428 0.002 C6 B4O 14 B4O C C12 C 0 1 N N N -6.114 -11.109 22.350 -1.151 -0.752 -0.002 C B4O 15 B4O H1 H1 H 0 1 N N N -7.530 -10.366 20.935 -1.673 0.913 1.260 H1 B4O 16 B4O H2 H2 H 0 1 N N N -6.001 -10.983 20.222 -1.342 -0.599 2.138 H2 B4O 17 B4O H3 H3 H 0 1 N N N -7.384 -9.828 23.537 -1.337 -0.563 -2.140 H3 B4O 18 B4O H4 H4 H 0 1 N N N -6.110 -10.687 24.467 -1.669 0.934 -1.238 H4 B4O 19 B4O H5 H5 H 0 1 N N N -5.402 -8.897 19.993 -3.434 -1.579 1.237 H5 B4O 20 B4O H6 H6 H 0 1 N N N -6.774 -8.321 20.999 -3.767 -0.082 2.139 H6 B4O 21 B4O H7 H7 H 0 1 N N N -4.585 -9.047 24.143 -3.761 -0.046 -2.139 H7 B4O 22 B4O H8 H8 H 0 1 N N N -6.034 -8.036 23.822 -3.431 -1.558 -1.261 H8 B4O 23 B4O H9 H9 H 0 1 N N N -3.992 -9.158 21.923 -5.016 -0.127 -0.002 H9 B4O 24 B4O H10 H10 H 0 1 N N N -4.737 -7.525 21.991 -3.819 1.189 0.011 H10 B4O 25 B4O H11 H11 H 0 1 N N N -9.767 -11.436 23.749 0.129 2.793 -0.002 H11 B4O 26 B4O H12 H12 H 0 1 N N N -9.400 -15.177 21.317 4.051 0.413 0.007 H12 B4O 27 B4O H13 H13 H 0 1 N N N -7.892 -16.182 20.120 3.863 -2.508 -1.038 H13 B4O 28 B4O H14 H14 H 0 1 N N N -6.764 -15.117 19.216 4.517 -1.919 0.509 H14 B4O 29 B4O H15 H15 H 0 1 N N N -6.200 -15.981 20.686 3.205 -3.122 0.498 H15 B4O 30 B4O H16 H16 H 0 1 N N N -5.610 -13.272 20.914 0.896 -2.460 -0.010 H16 B4O 31 B4O H17 H17 H 0 1 N N N -5.069 -11.451 22.341 -1.285 -1.834 -0.012 H17 B4O 32 # # 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 B4O C11 C8 SING N N 1 B4O C3 C1 SING N N 2 B4O C3 C5 SING N N 3 B4O C1 C SING N N 4 B4O C8 C7 SING N N 5 B4O C8 C10 DOUB N N 6 B4O C7 C6 DOUB N N 7 B4O C10 C9 SING N N 8 B4O C5 C4 SING N N 9 B4O C6 C SING N N 10 B4O C6 N SING N N 11 B4O C C2 SING N N 12 B4O C9 N SING N N 13 B4O C9 O1 DOUB N N 14 B4O N O SING N N 15 B4O C4 C2 SING N N 16 B4O C1 H1 SING N N 17 B4O C1 H2 SING N N 18 B4O C2 H3 SING N N 19 B4O C2 H4 SING N N 20 B4O C3 H5 SING N N 21 B4O C3 H6 SING N N 22 B4O C4 H7 SING N N 23 B4O C4 H8 SING N N 24 B4O C5 H9 SING N N 25 B4O C5 H10 SING N N 26 B4O O H11 SING N N 27 B4O C10 H12 SING N N 28 B4O C11 H13 SING N N 29 B4O C11 H14 SING N N 30 B4O C11 H15 SING N N 31 B4O C7 H16 SING N N 32 B4O C H17 SING N N 33 # # 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 B4O InChI InChI 1.03 "InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3" B4O InChIKey InChI 1.03 SCKYRAXSEDYPSA-UHFFFAOYSA-N B4O SMILES_CANONICAL CACTVS 3.385 "CC1=CC(=O)N(O)C(=C1)C2CCCCC2" B4O SMILES CACTVS 3.385 "CC1=CC(=O)N(O)C(=C1)C2CCCCC2" B4O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CC(=O)N(C(=C1)C2CCCCC2)O" B4O SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC(=O)N(C(=C1)C2CCCCC2)O" # _pdbx_chem_comp_identifier.comp_id B4O _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier 6-cyclohexyl-4-methyl-1-oxidanyl-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 B4O "Create component" 2019-01-11 RCSB B4O "Initial release" 2019-04-17 RCSB ##