data_1BZ # _chem_comp.id 1BZ _chem_comp.name "6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-29 _chem_comp.pdbx_modified_date 2013-05-17 _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 215.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1BZ _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 4I3L _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 1BZ C1 C1 C 0 1 N N N 2.042 -27.219 -14.915 -1.253 1.332 -0.573 C1 1BZ 1 1BZ C2 C2 C 0 1 N N N 2.504 -28.541 -15.038 -0.627 0.153 -0.793 C2 1BZ 2 1BZ N1 N1 N 0 1 N N N 1.592 -29.586 -15.103 -1.140 -1.006 -0.305 N1 1BZ 3 1BZ C3 C3 C 0 1 N N N 0.226 -29.306 -15.051 -2.282 -1.006 0.409 C3 1BZ 4 1BZ C4 C4 C 0 1 N N N -0.215 -27.978 -14.922 -2.958 0.201 0.656 C4 1BZ 5 1BZ C5 C5 C 0 1 N N N 0.699 -26.941 -14.852 -2.444 1.366 0.166 C5 1BZ 6 1BZ O1 O1 O 0 1 N N N -0.612 -30.208 -15.117 -2.731 -2.056 0.841 O1 1BZ 7 1BZ C6 C6 C 0 1 N N N 3.987 -28.790 -15.065 0.652 0.125 -1.588 C6 1BZ 8 1BZ C7 C7 C 0 1 Y N N 5.486 -27.334 -11.285 3.988 0.241 1.078 C7 1BZ 9 1BZ C8 C8 C 0 1 Y N N 4.998 -28.638 -11.388 3.445 1.418 0.599 C8 1BZ 10 1BZ C9 C9 C 0 1 Y N N 4.512 -29.122 -12.609 2.365 1.381 -0.263 C9 1BZ 11 1BZ C10 C10 C 0 1 Y N N 4.522 -28.299 -13.746 1.829 0.166 -0.647 C10 1BZ 12 1BZ C11 C11 C 0 1 Y N N 5.003 -26.982 -13.624 2.372 -1.012 -0.168 C11 1BZ 13 1BZ C12 C12 C 0 1 Y N N 5.489 -26.500 -12.404 3.456 -0.975 0.690 C12 1BZ 14 1BZ C13 C13 C 0 1 N N N 0.263 -25.516 -14.713 -3.146 2.675 0.422 C13 1BZ 15 1BZ O2 O2 O 0 1 N N N 2.029 -30.817 -15.217 -0.467 -2.227 -0.549 O2 1BZ 16 1BZ H1 H1 H 0 1 N N N 2.755 -26.409 -14.869 -0.834 2.248 -0.963 H1 1BZ 17 1BZ H3 H3 H 0 1 N N N -1.273 -27.765 -14.877 -3.874 0.206 1.228 H3 1BZ 18 1BZ H5 H5 H 0 1 N N N 4.191 -29.865 -15.182 0.692 -0.789 -2.180 H5 1BZ 19 1BZ H6 H6 H 0 1 N N N 4.451 -28.236 -15.894 0.687 0.989 -2.251 H6 1BZ 20 1BZ H7 H7 H 0 1 N N N 5.861 -26.971 -10.340 4.832 0.270 1.752 H7 1BZ 21 1BZ H8 H8 H 0 1 N N N 4.995 -29.279 -10.519 3.864 2.367 0.899 H8 1BZ 22 1BZ H9 H9 H 0 1 N N N 4.129 -30.130 -12.676 1.941 2.301 -0.637 H9 1BZ 23 1BZ H10 H10 H 0 1 N N N 4.997 -26.333 -14.487 1.954 -1.961 -0.468 H10 1BZ 24 1BZ H11 H11 H 0 1 N N N 5.864 -25.490 -12.329 3.880 -1.894 1.064 H11 1BZ 25 1BZ H12 H12 H 0 1 N N N 1.148 -24.863 -14.677 -3.855 2.870 -0.382 H12 1BZ 26 1BZ H13 H13 H 0 1 N N N -0.362 -25.238 -15.574 -3.678 2.622 1.372 H13 1BZ 27 1BZ H14 H14 H 0 1 N N N -0.317 -25.399 -13.786 -2.411 3.479 0.462 H14 1BZ 28 1BZ H15 H15 H 0 1 N N N 1.291 -31.413 -15.255 -0.903 -3.000 -0.165 H15 1BZ 29 # 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 1BZ O2 N1 SING N N 1 1BZ O1 C3 DOUB N N 2 1BZ N1 C3 SING N N 3 1BZ N1 C2 SING N N 4 1BZ C6 C2 SING N N 5 1BZ C6 C10 SING N N 6 1BZ C3 C4 SING N N 7 1BZ C2 C1 DOUB N N 8 1BZ C4 C5 DOUB N N 9 1BZ C1 C5 SING N N 10 1BZ C5 C13 SING N N 11 1BZ C10 C11 DOUB Y N 12 1BZ C10 C9 SING Y N 13 1BZ C11 C12 SING Y N 14 1BZ C9 C8 DOUB Y N 15 1BZ C12 C7 DOUB Y N 16 1BZ C8 C7 SING Y N 17 1BZ C1 H1 SING N N 18 1BZ C4 H3 SING N N 19 1BZ C6 H5 SING N N 20 1BZ C6 H6 SING N N 21 1BZ C7 H7 SING N N 22 1BZ C8 H8 SING N N 23 1BZ C9 H9 SING N N 24 1BZ C11 H10 SING N N 25 1BZ C12 H11 SING N N 26 1BZ C13 H12 SING N N 27 1BZ C13 H13 SING N N 28 1BZ C13 H14 SING N N 29 1BZ O2 H15 SING N N 30 # 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 1BZ SMILES ACDLabs 12.01 "O=C1C=C(C=C(N1O)Cc2ccccc2)C" 1BZ InChI InChI 1.03 "InChI=1S/C13H13NO2/c1-10-7-12(14(16)13(15)8-10)9-11-5-3-2-4-6-11/h2-8,16H,9H2,1H3" 1BZ InChIKey InChI 1.03 AVLZAVSZOAQKRC-UHFFFAOYSA-N 1BZ SMILES_CANONICAL CACTVS 3.370 "CC1=CC(=O)N(O)C(=C1)Cc2ccccc2" 1BZ SMILES CACTVS 3.370 "CC1=CC(=O)N(O)C(=C1)Cc2ccccc2" 1BZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)N(C(=C1)Cc2ccccc2)O" 1BZ SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)N(C(=C1)Cc2ccccc2)O" # 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 1BZ "SYSTEMATIC NAME" ACDLabs 12.01 "6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one" 1BZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-methyl-1-oxidanyl-6-(phenylmethyl)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 1BZ "Create component" 2012-11-29 RCSB 1BZ "Initial release" 2013-05-22 RCSB #