data_2LD # _chem_comp.id 2LD _chem_comp.name "3-hydroxy-5-(2-phenylethyl)pyridin-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 2013-01-24 _chem_comp.pdbx_modified_date 2013-05-24 _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 2LD _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 3W4J _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 2LD C4 C4 C 0 1 Y N N 26.379 65.135 18.253 -3.255 1.240 0.118 C4 2LD 1 2LD C5 C5 C 0 1 Y N N 25.674 65.027 15.955 -3.393 -1.142 0.314 C5 2LD 2 2LD C6 C6 C 0 1 Y N N 26.631 64.810 16.927 -2.645 0.020 0.345 C6 2LD 3 2LD C7 C7 C 0 1 N N N 29.876 66.562 16.743 1.815 0.928 -0.278 C7 2LD 4 2LD C8 C8 C 0 1 N N N 28.560 67.387 14.926 1.691 -1.455 -0.293 C8 2LD 5 2LD C10 C10 C 0 1 N N N 30.317 67.767 17.096 3.155 0.853 -0.024 C10 2LD 6 2LD C13 C13 C 0 1 N N N 28.582 64.943 15.359 -0.404 -0.194 -0.693 C13 2LD 7 2LD C1 C1 C 0 1 Y N N 24.219 65.845 17.669 -5.358 0.135 -0.175 C1 2LD 8 2LD C2 C2 C 0 1 Y N N 25.166 65.655 18.651 -4.612 1.298 -0.139 C2 2LD 9 2LD C3 C3 C 0 1 Y N N 24.457 65.544 16.327 -4.750 -1.085 0.058 C3 2LD 10 2LD C9 C9 C 0 1 N N N 28.988 66.345 15.647 1.076 -0.257 -0.414 C9 2LD 11 2LD C11 C11 C 0 1 N N N 29.857 68.928 16.283 3.765 -0.413 0.090 C11 2LD 12 2LD C12 C12 C 0 1 N N N 27.970 64.247 16.563 -1.166 -0.042 0.624 C12 2LD 13 2LD N14 N14 N 0 1 N N N 28.987 68.646 15.242 3.027 -1.531 -0.052 N14 2LD 14 2LD O15 O15 O 0 1 N N N 30.265 70.057 16.557 4.962 -0.497 0.316 O15 2LD 15 2LD O16 O16 O 0 1 N N N 31.187 67.962 18.135 3.893 1.987 0.117 O16 2LD 16 2LD H1 H1 H 0 1 N N N 27.152 64.977 18.990 -2.672 2.149 0.147 H1 2LD 17 2LD H2 H2 H 0 1 N N N 25.879 64.794 14.920 -2.917 -2.095 0.496 H2 2LD 18 2LD H3 H3 H 0 1 N N N 30.206 65.707 17.314 1.329 1.888 -0.369 H3 2LD 19 2LD H4 H4 H 0 1 N N N 27.882 67.234 14.100 1.117 -2.363 -0.403 H4 2LD 20 2LD H5 H5 H 0 1 N N N 27.842 64.952 14.545 -0.616 0.660 -1.337 H5 2LD 21 2LD H6 H6 H 0 1 N N N 29.471 64.378 15.041 -0.718 -1.111 -1.191 H6 2LD 22 2LD H7 H7 H 0 1 N N N 23.254 66.242 17.948 -6.419 0.180 -0.375 H7 2LD 23 2LD H8 H8 H 0 1 N N N 24.968 65.902 19.684 -5.089 2.251 -0.311 H8 2LD 24 2LD H9 H9 H 0 1 N N N 23.690 65.716 15.587 -5.334 -1.993 0.034 H9 2LD 25 2LD H11 H11 H 0 1 N N N 27.853 63.178 16.332 -0.851 0.875 1.122 H11 2LD 26 2LD H12 H12 H 0 1 N N N 28.648 64.364 17.421 -0.953 -0.896 1.268 H12 2LD 27 2LD H13 H13 H 0 1 N N N 31.397 68.886 18.204 4.830 1.828 0.294 H13 2LD 28 2LD H10 H10 H 0 1 N N N 28.652 69.409 14.689 3.451 -2.399 0.032 H10 2LD 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 2LD C8 N14 SING N N 1 2LD C8 C9 DOUB N N 2 2LD N14 C11 SING N N 3 2LD C13 C9 SING N N 4 2LD C13 C12 SING N N 5 2LD C9 C7 SING N N 6 2LD C5 C3 DOUB Y N 7 2LD C5 C6 SING Y N 8 2LD C11 O15 DOUB N N 9 2LD C11 C10 SING N N 10 2LD C3 C1 SING Y N 11 2LD C12 C6 SING N N 12 2LD C7 C10 DOUB N N 13 2LD C6 C4 DOUB Y N 14 2LD C10 O16 SING N N 15 2LD C1 C2 DOUB Y N 16 2LD C4 C2 SING Y N 17 2LD C4 H1 SING N N 18 2LD C5 H2 SING N N 19 2LD C7 H3 SING N N 20 2LD C8 H4 SING N N 21 2LD C13 H5 SING N N 22 2LD C13 H6 SING N N 23 2LD C1 H7 SING N N 24 2LD C2 H8 SING N N 25 2LD C3 H9 SING N N 26 2LD C12 H11 SING N N 27 2LD C12 H12 SING N N 28 2LD O16 H13 SING N N 29 2LD N14 H10 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 2LD SMILES ACDLabs 12.01 "O=C1C(O)=CC(=CN1)CCc2ccccc2" 2LD InChI InChI 1.03 "InChI=1S/C13H13NO2/c15-12-8-11(9-14-13(12)16)7-6-10-4-2-1-3-5-10/h1-5,8-9,15H,6-7H2,(H,14,16)" 2LD InChIKey InChI 1.03 XUXZMSAUXVFNPQ-UHFFFAOYSA-N 2LD SMILES_CANONICAL CACTVS 3.370 "OC1=CC(=CNC1=O)CCc2ccccc2" 2LD SMILES CACTVS 3.370 "OC1=CC(=CNC1=O)CCc2ccccc2" 2LD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCC2=CNC(=O)C(=C2)O" 2LD SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCC2=CNC(=O)C(=C2)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 2LD "SYSTEMATIC NAME" ACDLabs 12.01 "3-hydroxy-5-(2-phenylethyl)pyridin-2(1H)-one" 2LD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-oxidanyl-5-(2-phenylethyl)-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 2LD "Create component" 2013-01-24 PDBJ 2LD "Initial release" 2013-05-29 RCSB #