data_FOY # _chem_comp.id FOY _chem_comp.name "1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-11 _chem_comp.pdbx_modified_date 2018-09-21 _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 280.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FOY _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 6CZV _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 FOY O2 O1 O 0 1 N N N -6.638 -7.092 -0.103 -1.954 2.746 -0.539 O2 FOY 1 FOY C15 C1 C 0 1 N N N -7.856 -6.586 -0.249 -0.929 2.088 -0.450 C15 FOY 2 FOY N2 N1 N 0 1 N N N -8.641 -6.511 0.901 -0.832 1.122 0.483 N2 FOY 3 FOY C8 C2 C 0 1 N N N -8.242 -7.032 2.233 -1.960 0.871 1.384 C8 FOY 4 FOY C9 C3 C 0 1 Y N N -7.894 -5.870 3.159 -2.873 -0.159 0.770 C9 FOY 5 FOY C10 C4 C 0 1 Y N N -7.029 -4.869 2.736 -3.911 0.239 -0.052 C10 FOY 6 FOY C11 C5 C 0 1 Y N N -6.724 -3.770 3.522 -4.748 -0.706 -0.614 C11 FOY 7 FOY C12 C6 C 0 1 Y N N -7.301 -3.681 4.782 -4.548 -2.049 -0.355 C12 FOY 8 FOY C13 C7 C 0 1 Y N N -8.198 -4.666 5.180 -3.510 -2.447 0.466 C13 FOY 9 FOY C14 C8 C 0 1 Y N N -8.515 -5.746 4.394 -2.670 -1.502 1.025 C14 FOY 10 FOY C7 C9 C 0 1 N N N -9.854 -5.949 0.778 0.297 0.378 0.600 C7 FOY 11 FOY C6 C10 C 0 1 N N N -10.311 -5.476 -0.435 1.359 0.595 -0.228 C6 FOY 12 FOY C17 C11 C 0 1 N N N -9.527 -5.546 -1.609 1.282 1.601 -1.215 C17 FOY 13 FOY C16 C12 C 0 1 N N N -8.271 -6.116 -1.528 0.141 2.337 -1.326 C16 FOY 14 FOY C5 C13 C 0 1 Y N N -11.663 -4.859 -0.482 2.590 -0.224 -0.092 C5 FOY 15 FOY C2 C14 C 0 1 Y N N -12.824 -5.345 0.030 2.892 -1.403 -0.711 C2 FOY 16 FOY C1 C15 C 0 1 N N N -13.124 -6.617 0.755 2.030 -2.156 -1.691 C1 FOY 17 FOY O1 O2 O 0 1 Y N N -13.835 -4.444 -0.223 4.109 -1.756 -0.273 O1 FOY 18 FOY N1 N2 N 0 1 Y N N -13.304 -3.368 -0.874 4.555 -0.951 0.511 N1 FOY 19 FOY C3 C16 C 0 1 Y N N -12.002 -3.565 -1.063 3.736 0.038 0.710 C3 FOY 20 FOY C4 C17 C 0 1 N N N -11.079 -2.653 -1.762 3.952 1.222 1.617 C4 FOY 21 FOY H1 H1 H 0 1 N N N -9.075 -7.607 2.665 -1.587 0.503 2.339 H1 FOY 22 FOY H2 H2 H 0 1 N N N -7.364 -7.686 2.122 -2.512 1.798 1.542 H2 FOY 23 FOY H3 H3 H 0 1 N N N -6.578 -4.951 1.758 -4.067 1.288 -0.255 H3 FOY 24 FOY H4 H4 H 0 1 N N N -6.054 -3.002 3.164 -5.559 -0.395 -1.256 H4 FOY 25 FOY H5 H5 H 0 1 N N N -7.057 -2.861 5.441 -5.202 -2.787 -0.794 H5 FOY 26 FOY H6 H6 H 0 1 N N N -8.666 -4.578 6.149 -3.353 -3.496 0.669 H6 FOY 27 FOY H7 H7 H 0 1 N N N -9.231 -6.482 4.729 -1.856 -1.813 1.664 H7 FOY 28 FOY H8 H8 H 0 1 N N N -10.487 -5.865 1.649 0.355 -0.392 1.355 H8 FOY 29 FOY H9 H9 H 0 1 N N N -9.901 -5.163 -2.547 2.115 1.779 -1.879 H9 FOY 30 FOY H10 H10 H 0 1 N N N -7.633 -6.201 -2.395 0.064 3.111 -2.075 H10 FOY 31 FOY H11 H11 H 0 1 N N N -14.195 -6.655 1.003 2.253 -1.819 -2.704 H11 FOY 32 FOY H12 H12 H 0 1 N N N -12.865 -7.473 0.115 2.235 -3.223 -1.610 H12 FOY 33 FOY H13 H13 H 0 1 N N N -12.532 -6.659 1.681 0.979 -1.969 -1.469 H13 FOY 34 FOY H14 H14 H 0 1 N N N -11.632 -1.769 -2.112 4.439 2.023 1.060 H14 FOY 35 FOY H15 H15 H 0 1 N N N -10.282 -2.338 -1.072 2.991 1.573 1.993 H15 FOY 36 FOY H16 H16 H 0 1 N N N -10.634 -3.172 -2.624 4.584 0.927 2.455 H16 FOY 37 # 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 FOY C4 C3 SING N N 1 FOY C17 C16 DOUB N N 2 FOY C17 C6 SING N N 3 FOY C16 C15 SING N N 4 FOY C3 N1 DOUB Y N 5 FOY C3 C5 SING Y N 6 FOY N1 O1 SING Y N 7 FOY C5 C6 SING N N 8 FOY C5 C2 DOUB Y N 9 FOY C6 C7 DOUB N N 10 FOY C15 O2 DOUB N N 11 FOY C15 N2 SING N N 12 FOY O1 C2 SING Y N 13 FOY C2 C1 SING N N 14 FOY C7 N2 SING N N 15 FOY N2 C8 SING N N 16 FOY C8 C9 SING N N 17 FOY C10 C9 DOUB Y N 18 FOY C10 C11 SING Y N 19 FOY C9 C14 SING Y N 20 FOY C11 C12 DOUB Y N 21 FOY C14 C13 DOUB Y N 22 FOY C12 C13 SING Y N 23 FOY C8 H1 SING N N 24 FOY C8 H2 SING N N 25 FOY C10 H3 SING N N 26 FOY C11 H4 SING N N 27 FOY C12 H5 SING N N 28 FOY C13 H6 SING N N 29 FOY C14 H7 SING N N 30 FOY C7 H8 SING N N 31 FOY C17 H9 SING N N 32 FOY C16 H10 SING N N 33 FOY C1 H11 SING N N 34 FOY C1 H12 SING N N 35 FOY C1 H13 SING N N 36 FOY C4 H14 SING N N 37 FOY C4 H15 SING N N 38 FOY C4 H16 SING N N 39 # 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 FOY SMILES ACDLabs 12.01 "O=C2N(Cc1ccccc1)C=C(C=C2)c3c(C)onc3C" FOY InChI InChI 1.03 "InChI=1S/C17H16N2O2/c1-12-17(13(2)21-18-12)15-8-9-16(20)19(11-15)10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3" FOY InChIKey InChI 1.03 CIJOVPIWGFQZFF-UHFFFAOYSA-N FOY SMILES_CANONICAL CACTVS 3.385 "Cc1onc(C)c1C2=CN(Cc3ccccc3)C(=O)C=C2" FOY SMILES CACTVS 3.385 "Cc1onc(C)c1C2=CN(Cc3ccccc3)C(=O)C=C2" FOY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)C2=CN(C(=O)C=C2)Cc3ccccc3" FOY SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)C2=CN(C(=O)C=C2)Cc3ccccc3" # 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 FOY "SYSTEMATIC NAME" ACDLabs 12.01 "1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2(1H)-one" FOY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(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 FOY "Create component" 2018-04-11 RCSB FOY "Initial release" 2018-09-26 RCSB #