data_AOY # _chem_comp.id AOY _chem_comp.name "(3E)-3-[(phenylamino)methylidene]oxan-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 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 2017-07-20 _chem_comp.pdbx_modified_date 2018-01-05 _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 203.237 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AOY _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 5WI1 _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 AOY N1 N1 N 0 1 N N N 15.880 8.601 4.931 -0.744 0.672 -0.024 N1 AOY 1 AOY C4 C1 C 0 1 N N N 15.567 6.910 0.192 4.213 0.571 -0.367 C4 AOY 2 AOY C5 C2 C 0 1 N N N 16.897 7.097 0.893 3.375 1.606 0.393 C5 AOY 3 AOY C6 C3 C 0 1 N N N 16.689 7.433 2.353 1.914 1.468 -0.047 C6 AOY 4 AOY C7 C4 C 0 1 Y N N 15.436 8.933 6.233 -2.100 0.333 -0.013 C7 AOY 5 AOY C8 C5 C 0 1 Y N N 14.292 9.714 6.412 -3.067 1.331 -0.047 C8 AOY 6 AOY C10 C6 C 0 1 Y N N 14.574 9.592 8.799 -4.785 -0.337 0.006 C10 AOY 7 AOY C1 C7 C 0 1 N N N 15.544 8.394 2.565 1.516 0.016 -0.006 C1 AOY 8 AOY C2 C8 C 0 1 N N N 15.279 8.938 3.798 0.206 -0.311 0.004 C2 AOY 9 AOY C3 C9 C 0 1 N N N 14.560 8.695 1.525 2.482 -1.005 0.023 C3 AOY 10 AOY O1 O1 O 0 1 N N N 14.582 7.976 0.383 3.801 -0.738 0.035 O1 AOY 11 AOY O2 O2 O 0 1 N N N 13.705 9.543 1.619 2.114 -2.166 0.037 O2 AOY 12 AOY C9 C10 C 0 1 Y N N 13.869 10.041 7.693 -4.406 0.993 -0.038 C9 AOY 13 AOY C11 C11 C 0 1 Y N N 15.721 8.832 8.623 -3.825 -1.332 0.034 C11 AOY 14 AOY C12 C12 C 0 1 Y N N 16.151 8.494 7.345 -2.484 -1.001 0.025 C12 AOY 15 AOY H1 H1 H 0 1 N N N 15.123 5.973 0.558 4.056 0.690 -1.439 H1 AOY 16 AOY H2 H2 H 0 1 N N N 15.765 6.825 -0.887 5.268 0.710 -0.132 H2 AOY 17 AOY H3 H3 H 0 1 N N N 17.480 6.167 0.816 3.453 1.424 1.465 H3 AOY 18 AOY H4 H4 H 0 1 N N N 17.448 7.917 0.409 3.734 2.609 0.162 H4 AOY 19 AOY H5 H5 H 0 1 N N N 16.477 6.504 2.903 1.276 2.040 0.626 H5 AOY 20 AOY H6 H6 H 0 1 N N N 17.610 7.889 2.745 1.803 1.847 -1.063 H6 AOY 21 AOY H7 H7 H 0 1 N N N 13.737 10.063 5.554 -2.772 2.369 -0.081 H7 AOY 22 AOY H8 H8 H 0 1 N N N 14.231 9.833 9.794 -5.833 -0.598 0.015 H8 AOY 23 AOY H10 H10 H 0 1 N N N 14.519 9.703 3.849 -0.092 -1.348 0.034 H10 AOY 24 AOY H11 H11 H 0 1 N N N 12.986 10.648 7.829 -5.158 1.767 -0.064 H11 AOY 25 AOY H12 H12 H 0 1 N N N 16.283 8.501 9.484 -4.124 -2.369 0.065 H12 AOY 26 AOY H13 H13 H 0 1 N N N 17.038 7.892 7.214 -1.735 -1.779 0.047 H13 AOY 27 AOY H14 H14 H 0 1 N N N 16.721 8.065 4.859 -0.477 1.604 -0.054 H14 AOY 28 # 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 AOY C4 O1 SING N N 1 AOY C4 C5 SING N N 2 AOY O1 C3 SING N N 3 AOY C5 C6 SING N N 4 AOY C3 O2 DOUB N N 5 AOY C3 C1 SING N N 6 AOY C6 C1 SING N N 7 AOY C1 C2 DOUB N E 8 AOY C2 N1 SING N N 9 AOY N1 C7 SING N N 10 AOY C7 C8 DOUB Y N 11 AOY C7 C12 SING Y N 12 AOY C8 C9 SING Y N 13 AOY C12 C11 DOUB Y N 14 AOY C9 C10 DOUB Y N 15 AOY C11 C10 SING Y N 16 AOY C4 H1 SING N N 17 AOY C4 H2 SING N N 18 AOY C5 H3 SING N N 19 AOY C5 H4 SING N N 20 AOY C6 H5 SING N N 21 AOY C6 H6 SING N N 22 AOY C8 H7 SING N N 23 AOY C10 H8 SING N N 24 AOY C2 H10 SING N N 25 AOY C9 H11 SING N N 26 AOY C11 H12 SING N N 27 AOY C12 H13 SING N N 28 AOY N1 H14 SING N N 29 # 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 AOY SMILES ACDLabs 12.01 "N(c1ccccc1)/C=C2\CCCOC2=O" AOY InChI InChI 1.03 "InChI=1S/C12H13NO2/c14-12-10(5-4-8-15-12)9-13-11-6-2-1-3-7-11/h1-3,6-7,9,13H,4-5,8H2/b10-9+" AOY InChIKey InChI 1.03 OFOTXGOGHOCRQE-MDZDMXLPSA-N AOY SMILES_CANONICAL CACTVS 3.385 O=C1OCCC\C1=C/Nc2ccccc2 AOY SMILES CACTVS 3.385 O=C1OCCCC1=CNc2ccccc2 AOY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)N/C=C/2\CCCOC2=O" AOY SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)NC=C2CCCOC2=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 AOY "SYSTEMATIC NAME" ACDLabs 12.01 "(3E)-3-[(phenylamino)methylidene]oxan-2-one" AOY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{E})-3-(phenylazanylmethylidene)oxan-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 AOY "Create component" 2017-07-20 RCSB AOY "Initial release" 2018-01-10 RCSB #