data_FT0 # _chem_comp.id FT0 _chem_comp.name 3-hydroxy-4-phenoxybenzaldehyde _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-23 _chem_comp.pdbx_modified_date 2011-06-04 _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 214.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FT0 _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 3LSY _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 FT0 C1 C1 C 0 1 Y N N 50.673 92.856 34.396 -0.268 -0.730 -0.023 C1 FT0 1 FT0 C2 C2 C 0 1 Y N N 49.724 93.323 33.504 -1.398 -1.548 -0.020 C2 FT0 2 FT0 C3 C3 C 0 1 Y N N 49.421 94.679 33.434 -2.658 -0.985 -0.009 C3 FT0 3 FT0 C4 C4 C 0 1 Y N N 50.083 95.580 34.265 -2.799 0.409 -0.000 C4 FT0 4 FT0 C5 C5 C 0 1 Y N N 51.049 95.126 35.172 -1.660 1.223 -0.003 C5 FT0 5 FT0 C6 C6 C 0 1 Y N N 51.345 93.762 35.235 -0.407 0.653 -0.014 C6 FT0 6 FT0 O7 O7 O 0 1 N N N 50.926 91.495 34.418 0.970 -1.286 -0.028 O7 FT0 7 FT0 C8 C8 C 0 1 Y N N 52.067 91.011 33.832 2.043 -0.453 -0.011 C8 FT0 8 FT0 C9 C9 C 0 1 Y N N 52.520 89.731 34.143 2.588 -0.046 1.198 C9 FT0 9 FT0 C10 C10 C 0 1 Y N N 53.689 89.236 33.547 3.680 0.801 1.212 C10 FT0 10 FT0 C11 C11 C 0 1 Y N N 54.417 90.024 32.653 4.229 1.243 0.023 C11 FT0 11 FT0 C12 C12 C 0 1 Y N N 53.965 91.308 32.348 3.688 0.838 -1.184 C12 FT0 12 FT0 C13 C13 C 0 1 Y N N 52.791 91.795 32.931 2.600 -0.013 -1.204 C13 FT0 13 FT0 C14 C14 C 0 1 N N N 49.757 97.015 34.159 -4.137 1.014 0.011 C14 FT0 14 FT0 O15 O15 O 0 1 N N N 49.272 97.545 35.130 -4.256 2.221 0.019 O15 FT0 15 FT0 O16 O16 O 0 1 N N N 49.088 92.434 32.697 -1.258 -2.901 -0.030 O16 FT0 16 FT0 H3 H3 H 0 1 N N N 48.675 95.032 32.738 -3.534 -1.617 -0.008 H3 FT0 17 FT0 H5 H5 H 0 1 N N N 51.561 95.825 35.817 -1.764 2.298 0.004 H5 FT0 18 FT0 H6 H6 H 0 1 N N N 52.091 93.403 35.929 0.471 1.282 -0.016 H6 FT0 19 FT0 H9 H9 H 0 1 N N N 51.971 89.119 34.843 2.159 -0.390 2.128 H9 FT0 20 FT0 H10 H10 H 0 1 N N N 54.029 88.238 33.781 4.104 1.118 2.153 H10 FT0 21 FT0 H11 H11 H 0 1 N N N 55.321 89.643 32.202 5.082 1.905 0.036 H11 FT0 22 FT0 H12 H12 H 0 1 N N N 54.523 91.927 31.661 4.118 1.185 -2.112 H12 FT0 23 FT0 H13 H13 H 0 1 N N N 52.441 92.786 32.682 2.181 -0.332 -2.146 H13 FT0 24 FT0 H14 H14 H 0 1 N N N 49.944 97.569 33.251 -5.014 0.384 0.013 H14 FT0 25 FT0 HO16 HO16 H 0 0 N N N 48.469 92.895 32.143 -1.212 -3.297 0.851 HO16 FT0 26 # 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 FT0 C1 C2 DOUB Y N 1 FT0 C1 C6 SING Y N 2 FT0 C1 O7 SING N N 3 FT0 C2 C3 SING Y N 4 FT0 C2 O16 SING N N 5 FT0 C3 C4 DOUB Y N 6 FT0 C4 C5 SING Y N 7 FT0 C4 C14 SING N N 8 FT0 C5 C6 DOUB Y N 9 FT0 O7 C8 SING N N 10 FT0 C8 C9 DOUB Y N 11 FT0 C8 C13 SING Y N 12 FT0 C9 C10 SING Y N 13 FT0 C10 C11 DOUB Y N 14 FT0 C11 C12 SING Y N 15 FT0 C12 C13 DOUB Y N 16 FT0 C14 O15 DOUB N N 17 FT0 C3 H3 SING N N 18 FT0 C5 H5 SING N N 19 FT0 C6 H6 SING N N 20 FT0 C9 H9 SING N N 21 FT0 C10 H10 SING N N 22 FT0 C11 H11 SING N N 23 FT0 C12 H12 SING N N 24 FT0 C13 H13 SING N N 25 FT0 C14 H14 SING N N 26 FT0 O16 HO16 SING N N 27 # 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 FT0 SMILES_CANONICAL CACTVS 3.352 "Oc1cc(C=O)ccc1Oc2ccccc2" FT0 SMILES CACTVS 3.352 "Oc1cc(C=O)ccc1Oc2ccccc2" FT0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)Oc2ccc(cc2O)C=O" FT0 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)Oc2ccc(cc2O)C=O" FT0 InChI InChI 1.03 "InChI=1S/C13H10O3/c14-9-10-6-7-13(12(15)8-10)16-11-4-2-1-3-5-11/h1-9,15H" FT0 InChIKey InChI 1.03 MYXBTODVMFBVIC-UHFFFAOYSA-N # 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 FT0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 3-hydroxy-4-phenoxy-benzaldehyde # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FT0 "Create component" 2010-02-23 PDBJ FT0 "Modify aromatic_flag" 2011-06-04 RCSB FT0 "Modify descriptor" 2011-06-04 RCSB #