data_J0Z # _chem_comp.id J0Z _chem_comp.name "benzyl acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-16 _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 150.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J0Z _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 3HUK _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 J0Z CAA CAA C 0 1 N N N 34.174 -11.372 3.331 3.713 -0.006 -1.281 CAA J0Z 1 J0Z CAJ CAJ C 0 1 N N N 33.180 -10.211 3.293 2.755 -0.001 -0.118 CAJ J0Z 2 J0Z OAB OAB O 0 1 N N N 32.767 -9.780 2.216 3.178 0.005 1.013 OAB J0Z 3 J0Z OAI OAI O 0 1 N N N 32.761 -9.676 4.475 1.431 -0.002 -0.340 OAI J0Z 4 J0Z CAH CAH C 0 1 N N N 32.097 -8.406 4.334 0.567 0.004 0.827 CAH J0Z 5 J0Z CAK CAK C 0 1 Y N N 32.835 -7.231 4.243 -0.874 0.002 0.386 CAK J0Z 6 J0Z CAF CAF C 0 1 Y N N 32.739 -6.438 3.099 -1.535 -1.196 0.190 CAF J0Z 7 J0Z CAD CAD C 0 1 Y N N 33.475 -5.254 3.009 -2.856 -1.198 -0.215 CAD J0Z 8 J0Z CAC CAC C 0 1 Y N N 34.306 -4.871 4.063 -3.518 -0.002 -0.423 CAC J0Z 9 J0Z CAE CAE C 0 1 Y N N 34.402 -5.665 5.207 -2.857 1.196 -0.226 CAE J0Z 10 J0Z CAG CAG C 0 1 Y N N 33.664 -6.845 5.298 -1.536 1.198 0.184 CAG J0Z 11 J0Z HAA HAA H 0 1 N N N 34.413 -11.685 2.304 4.737 -0.004 -0.908 HAA J0Z 12 J0Z HAAA HAAA H 0 0 N N N 35.095 -11.050 3.839 3.548 -0.899 -1.884 HAAA J0Z 13 J0Z HAAB HAAB H 0 0 N N N 33.730 -12.217 3.877 3.548 0.881 -1.893 HAAB J0Z 14 J0Z HAH HAH H 0 1 N N N 31.515 -8.471 3.403 0.764 -0.883 1.429 HAH J0Z 15 J0Z HAHA HAHA H 0 0 N N N 31.556 -8.294 5.285 0.764 0.897 1.421 HAHA J0Z 16 J0Z HAF HAF H 0 1 N N N 32.097 -6.739 2.284 -1.018 -2.131 0.352 HAF J0Z 17 J0Z HAD HAD H 0 1 N N N 33.401 -4.637 2.126 -3.373 -2.134 -0.369 HAD J0Z 18 J0Z HAC HAC H 0 1 N N N 34.877 -3.957 3.993 -4.550 -0.004 -0.740 HAC J0Z 19 J0Z HAE HAE H 0 1 N N N 35.047 -5.366 6.020 -3.373 2.130 -0.388 HAE J0Z 20 J0Z HAG HAG H 0 1 N N N 33.734 -7.459 6.183 -1.021 2.134 0.341 HAG J0Z 21 # 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 J0Z CAA CAJ SING N N 1 J0Z CAJ OAB DOUB N N 2 J0Z CAJ OAI SING N N 3 J0Z OAI CAH SING N N 4 J0Z CAH CAK SING N N 5 J0Z CAK CAF DOUB Y N 6 J0Z CAK CAG SING Y N 7 J0Z CAF CAD SING Y N 8 J0Z CAD CAC DOUB Y N 9 J0Z CAC CAE SING Y N 10 J0Z CAE CAG DOUB Y N 11 J0Z CAA HAA SING N N 12 J0Z CAA HAAA SING N N 13 J0Z CAA HAAB SING N N 14 J0Z CAH HAH SING N N 15 J0Z CAH HAHA SING N N 16 J0Z CAF HAF SING N N 17 J0Z CAD HAD SING N N 18 J0Z CAC HAC SING N N 19 J0Z CAE HAE SING N N 20 J0Z CAG HAG SING N N 21 # 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 J0Z SMILES ACDLabs 10.04 "O=C(OCc1ccccc1)C" J0Z SMILES_CANONICAL CACTVS 3.341 "CC(=O)OCc1ccccc1" J0Z SMILES CACTVS 3.341 "CC(=O)OCc1ccccc1" J0Z SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)OCc1ccccc1" J0Z SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)OCc1ccccc1" J0Z InChI InChI 1.03 "InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" J0Z InChIKey InChI 1.03 QUKGYYKBILRGFE-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 J0Z "SYSTEMATIC NAME" ACDLabs 10.04 "benzyl acetate" J0Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl 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 J0Z "Create component" 2009-06-16 RCSB J0Z "Modify aromatic_flag" 2011-06-04 RCSB J0Z "Modify descriptor" 2011-06-04 RCSB #