data_BZO # _chem_comp.id BZO _chem_comp.name "CARBOBENZOXY GROUP" _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 1999-07-08 _chem_comp.pdbx_modified_date 2008-10-14 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status OBS _chem_comp.pdbx_replaced_by PHQ _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 136.148 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BZO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 BZO C1 C1 C 0 1 N N N 42.484 37.939 85.826 -3.118 0.001 -0.116 C1 BZO 1 BZO O1 O1 O 0 1 N N N 43.074 37.724 84.751 -3.896 -0.001 0.809 O1 BZO 2 BZO O2 O2 O 0 1 N N N 43.117 38.440 86.868 -1.796 0.000 0.120 O2 BZO 3 BZO C2 C2 C 0 1 N N N 44.534 38.423 86.756 -0.861 0.002 -0.991 C2 BZO 4 BZO C3 C3 C 0 1 Y N N 45.174 37.296 87.503 0.549 0.001 -0.461 C3 BZO 5 BZO C4 C4 C 0 1 Y N N 45.266 36.037 86.931 1.196 -1.197 -0.220 C4 BZO 6 BZO C5 C5 C 0 1 Y N N 45.834 34.975 87.626 2.490 -1.198 0.267 C5 BZO 7 BZO C6 C6 C 0 1 Y N N 46.318 35.177 88.907 3.137 -0.001 0.513 C6 BZO 8 BZO C7 C7 C 0 1 Y N N 46.235 36.435 89.493 2.490 1.196 0.271 C7 BZO 9 BZO C8 C8 C 0 1 Y N N 45.664 37.488 88.791 1.198 1.198 -0.220 C8 BZO 10 BZO H11 1H1 H 0 1 N N N 41.410 37.688 85.855 -3.486 -0.002 -1.131 H11 BZO 11 BZO H21 1H2 H 0 1 N N N 44.846 38.416 85.685 -1.021 -0.886 -1.602 H21 BZO 12 BZO H22 2H2 H 0 1 N N N 44.967 39.401 87.068 -1.020 0.894 -1.598 H22 BZO 13 BZO H4 H4 H 0 1 N N N 44.882 35.878 85.909 0.690 -2.132 -0.412 H4 BZO 14 BZO H5 H5 H 0 1 N N N 45.900 33.976 87.162 2.995 -2.134 0.456 H5 BZO 15 BZO H6 H6 H 0 1 N N N 46.769 34.336 89.460 4.147 -0.002 0.894 H6 BZO 16 BZO H7 H7 H 0 1 N N N 46.621 36.597 90.513 2.996 2.131 0.463 H7 BZO 17 BZO H8 H8 H 0 1 N N N 45.599 38.484 89.259 0.693 2.133 -0.409 H8 BZO 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 BZO C1 O1 DOUB N N 1 BZO C1 O2 SING N N 2 BZO C1 H11 SING N N 3 BZO O2 C2 SING N N 4 BZO C2 C3 SING N N 5 BZO C2 H21 SING N N 6 BZO C2 H22 SING N N 7 BZO C3 C4 DOUB Y N 8 BZO C3 C8 SING Y N 9 BZO C4 C5 SING Y N 10 BZO C4 H4 SING N N 11 BZO C5 C6 DOUB Y N 12 BZO C5 H5 SING N N 13 BZO C6 C7 SING Y N 14 BZO C6 H6 SING N N 15 BZO C7 C8 DOUB Y N 16 BZO C7 H7 SING N N 17 BZO C8 H8 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 BZO SMILES ACDLabs 10.04 O=COCc1ccccc1 BZO InChI InChI 1.02b InChI=1/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 BZO InChIKey InChI 1.02b UYWQUFXKFGHYNT-UHFFFAOYAZ BZO SMILES_CANONICAL CACTVS 3.341 O=COCc1ccccc1 BZO SMILES CACTVS 3.341 O=COCc1ccccc1 BZO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COC=O" BZO SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COC=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 BZO "SYSTEMATIC NAME" ACDLabs 10.04 "benzyl formate" BZO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl methanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BZO "Create component" 1999-07-08 PDBJ #