data_9F6 # _chem_comp.id 9F6 _chem_comp.name "(2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-14 _chem_comp.pdbx_modified_date 2019-03-08 _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 225.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9F6 _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 5ZGG _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 9F6 O1 O1 O 0 1 N N N 36.421 13.642 49.884 -3.567 -1.893 0.010 O1 9F6 1 9F6 C2 C1 C 0 1 Y N N 36.877 12.713 49.001 -3.439 -0.542 0.007 C2 9F6 2 9F6 C8 C2 C 0 1 Y N N 36.054 11.620 48.722 -4.567 0.265 0.004 C8 9F6 3 9F6 C10 C3 C 0 1 Y N N 36.445 10.682 47.772 -4.435 1.639 0.001 C10 9F6 4 9F6 C9 C4 C 0 1 Y N N 37.667 10.820 47.119 -3.178 2.223 -0.000 C9 9F6 5 9F6 C4 C5 C 0 1 Y N N 38.488 11.924 47.383 -2.046 1.436 0.002 C4 9F6 6 9F6 C1 C6 C 0 1 Y N N 38.100 12.892 48.338 -2.165 0.044 0.011 C1 9F6 7 9F6 C3 C7 C 0 1 N N N 39.017 14.056 48.657 -0.957 -0.804 0.014 C3 9F6 8 9F6 O2 O2 O 0 1 N N N 38.982 14.785 49.708 -1.066 -2.017 0.022 O2 9F6 9 9F6 C6 C8 C 0 1 N N N 39.985 14.414 47.595 0.369 -0.188 0.007 C6 9F6 10 9F6 C7 C9 C 0 1 N N N 39.545 14.716 46.214 1.474 -0.964 0.009 C7 9F6 11 9F6 C5 C10 C 0 1 Y N N 40.313 15.409 45.157 2.809 -0.345 0.002 C5 9F6 12 9F6 C12 C11 C 0 1 Y N N 41.615 15.877 45.379 2.947 1.047 -0.007 C12 9F6 13 9F6 N1 N1 N 0 1 Y N N 42.284 16.505 44.362 4.141 1.600 -0.014 N1 9F6 14 9F6 C14 C12 C 0 1 Y N N 41.715 16.663 43.130 5.245 0.877 -0.012 C14 9F6 15 9F6 C13 C13 C 0 1 Y N N 40.410 16.220 42.920 5.194 -0.506 -0.003 C13 9F6 16 9F6 C11 C14 C 0 1 Y N N 39.695 15.591 43.921 3.965 -1.139 0.010 C11 9F6 17 9F6 H1 H1 H 0 1 N N N 37.112 14.266 50.073 -3.604 -2.287 -0.872 H1 9F6 18 9F6 H2 H2 H 0 1 N N N 35.115 11.503 49.243 -5.550 -0.183 0.004 H2 9F6 19 9F6 H3 H3 H 0 1 N N N 35.801 9.847 47.541 -5.316 2.263 -0.001 H3 9F6 20 9F6 H4 H4 H 0 1 N N N 37.983 10.073 46.406 -3.085 3.298 -0.008 H4 9F6 21 9F6 H5 H5 H 0 1 N N N 39.423 12.036 46.854 -1.069 1.895 0.001 H5 9F6 22 9F6 H6 H6 H 0 1 N N N 41.037 14.456 47.834 0.465 0.887 -0.000 H6 9F6 23 9F6 H7 H7 H 0 1 N N N 38.549 14.393 45.948 1.378 -2.040 0.016 H7 9F6 24 9F6 H8 H8 H 0 1 N N N 42.086 15.744 46.342 2.067 1.673 -0.009 H8 9F6 25 9F6 H9 H9 H 0 1 N N N 42.270 17.126 42.328 6.205 1.372 -0.017 H9 9F6 26 9F6 H10 H10 H 0 1 N N N 39.949 16.372 41.955 6.106 -1.085 -0.002 H10 9F6 27 9F6 H11 H11 H 0 1 N N N 38.685 15.250 43.750 3.896 -2.217 0.018 H11 9F6 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 9F6 C13 C14 DOUB Y N 1 9F6 C13 C11 SING Y N 2 9F6 C14 N1 SING Y N 3 9F6 C11 C5 DOUB Y N 4 9F6 N1 C12 DOUB Y N 5 9F6 C5 C12 SING Y N 6 9F6 C5 C7 SING N N 7 9F6 C7 C6 DOUB N E 8 9F6 C9 C4 DOUB Y N 9 9F6 C9 C10 SING Y N 10 9F6 C4 C1 SING Y N 11 9F6 C6 C3 SING N N 12 9F6 C10 C8 DOUB Y N 13 9F6 C1 C3 SING N N 14 9F6 C1 C2 DOUB Y N 15 9F6 C3 O2 DOUB N N 16 9F6 C8 C2 SING Y N 17 9F6 C2 O1 SING N N 18 9F6 O1 H1 SING N N 19 9F6 C8 H2 SING N N 20 9F6 C10 H3 SING N N 21 9F6 C9 H4 SING N N 22 9F6 C4 H5 SING N N 23 9F6 C6 H6 SING N N 24 9F6 C7 H7 SING N N 25 9F6 C12 H8 SING N N 26 9F6 C14 H9 SING N N 27 9F6 C13 H10 SING N N 28 9F6 C11 H11 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 9F6 SMILES ACDLabs 12.01 "Oc1ccccc1C(=O)[C@H]=[C@H]c2cnccc2" 9F6 InChI InChI 1.03 "InChI=1S/C14H11NO2/c16-13-6-2-1-5-12(13)14(17)8-7-11-4-3-9-15-10-11/h1-10,16H/b8-7+" 9F6 InChIKey InChI 1.03 CRWNZUBUBIULHB-BQYQJAHWSA-N 9F6 SMILES_CANONICAL CACTVS 3.385 "Oc1ccccc1C(=O)/C=C/c2cccnc2" 9F6 SMILES CACTVS 3.385 "Oc1ccccc1C(=O)C=Cc2cccnc2" 9F6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)/C=C/c2cccnc2)O" 9F6 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)C=Cc2cccnc2)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 9F6 "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one" 9F6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-1-(2-hydroxyphenyl)-3-pyridin-3-yl-prop-2-en-1-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 9F6 "Create component" 2018-03-14 PDBJ 9F6 "Modify atom id" 2018-03-16 PDBJ 9F6 "Initial release" 2019-03-13 RCSB ##