data_QY9 # _chem_comp.id QY9 _chem_comp.name "phenyl acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-31 _chem_comp.pdbx_modified_date 2013-10-25 _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 136.148 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QY9 _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 4c01 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 QY9 CAA CAA C 0 1 N N N 33.363 -65.646 -14.318 3.473 0.195 0.131 CAA QY9 1 QY9 OAB OAB O 0 1 N N N 31.953 -63.850 -13.668 1.662 -0.629 -1.131 OAB QY9 2 QY9 CAC CAC C 0 1 Y N N 31.838 -65.019 -8.638 -2.872 -0.139 -0.268 CAC QY9 3 QY9 CAD CAD C 0 1 Y N N 30.652 -64.711 -9.286 -2.131 -1.222 0.169 CAD QY9 4 QY9 CAE CAE C 0 1 Y N N 32.886 -65.603 -9.327 -2.287 1.110 -0.361 CAE QY9 5 QY9 CAF CAF C 0 1 Y N N 30.513 -64.991 -10.637 -0.803 -1.057 0.514 CAF QY9 6 QY9 CAG CAG C 0 1 Y N N 32.738 -65.882 -10.676 -0.960 1.280 -0.017 CAG QY9 7 QY9 OAH OAH O 0 1 N N N 31.415 -65.857 -12.706 1.092 0.360 0.762 OAH QY9 8 QY9 CAI CAI C 0 1 N N N 32.194 -65.043 -13.561 2.010 -0.055 -0.126 CAI QY9 9 QY9 CAJ CAJ C 0 1 Y N N 31.557 -65.576 -11.334 -0.214 0.196 0.422 CAJ QY9 10 QY9 HAA HAA H 0 1 N N N 33.867 -64.861 -14.901 4.061 -0.211 -0.693 HAA QY9 11 QY9 HAAA HAAA H 0 0 N N N 34.075 -66.086 -13.604 3.650 1.267 0.210 HAAA QY9 12 QY9 HAAB HAAB H 0 0 N N N 32.995 -66.429 -14.998 3.767 -0.292 1.061 HAAB QY9 13 QY9 HAC HAC H 0 1 N N N 31.945 -64.801 -7.586 -3.909 -0.271 -0.541 HAC QY9 14 QY9 HAD HAD H 0 1 N N N 29.839 -64.255 -8.741 -2.590 -2.196 0.241 HAD QY9 15 QY9 HAE HAE H 0 1 N N N 33.809 -65.839 -8.819 -2.868 1.954 -0.703 HAE QY9 16 QY9 HAF HAF H 0 1 N N N 29.591 -64.753 -11.146 -0.225 -1.902 0.856 HAF QY9 17 QY9 HAG HAG H 0 1 N N N 33.550 -66.342 -11.220 -0.503 2.256 -0.090 HAG QY9 18 # 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 QY9 CAA CAI SING N N 1 QY9 OAB CAI DOUB N N 2 QY9 CAC CAD DOUB Y N 3 QY9 CAC CAE SING Y N 4 QY9 CAD CAF SING Y N 5 QY9 CAE CAG DOUB Y N 6 QY9 CAF CAJ DOUB Y N 7 QY9 CAG CAJ SING Y N 8 QY9 OAH CAI SING N N 9 QY9 OAH CAJ SING N N 10 QY9 CAA HAA SING N N 11 QY9 CAA HAAA SING N N 12 QY9 CAA HAAB SING N N 13 QY9 CAC HAC SING N N 14 QY9 CAD HAD SING N N 15 QY9 CAE HAE SING N N 16 QY9 CAF HAF SING N N 17 QY9 CAG HAG SING N N 18 # 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 QY9 SMILES ACDLabs 12.01 "O=C(Oc1ccccc1)C" QY9 InChI InChI 1.03 "InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3" QY9 InChIKey InChI 1.03 IPBVNPXQWQGGJP-UHFFFAOYSA-N QY9 SMILES_CANONICAL CACTVS 3.385 "CC(=O)Oc1ccccc1" QY9 SMILES CACTVS 3.385 "CC(=O)Oc1ccccc1" QY9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)Oc1ccccc1" QY9 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)Oc1ccccc1" # 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 QY9 "SYSTEMATIC NAME" ACDLabs 12.01 "phenyl acetate" QY9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "phenyl ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QY9 "Create component" 2013-07-31 EBI QY9 "Initial release" 2013-10-30 RCSB #