data_J51 # _chem_comp.id J51 _chem_comp.name "benzyl acetylcarbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-13 _chem_comp.pdbx_modified_date 2019-12-13 _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 193.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J51 _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 5QIP _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 J51 N1 N1 N 0 1 N N N 13.105 53.866 22.345 -2.492 0.725 0.011 N1 J51 1 J51 C4 C1 C 0 1 N N N 12.861 55.754 25.366 0.730 -0.963 -0.009 C4 J51 2 J51 C5 C2 C 0 1 Y N N 11.686 55.783 26.310 2.123 -0.388 -0.004 C5 J51 3 J51 C6 C3 C 0 1 Y N N 10.447 56.255 25.891 2.758 -0.107 -1.199 C6 J51 4 J51 C7 C4 C 0 1 Y N N 9.366 56.292 26.764 4.036 0.421 -1.194 C7 J51 5 J51 C8 C5 C 0 1 Y N N 9.511 55.864 28.066 4.678 0.668 0.005 C8 J51 6 J51 C10 C6 C 0 1 Y N N 11.819 55.360 27.626 2.763 -0.136 1.195 C10 J51 7 J51 C1 C7 C 0 1 N N N 13.133 52.300 20.489 -4.859 1.446 0.014 C1 J51 8 J51 C2 C8 C 0 1 N N N 13.549 53.624 21.062 -3.795 0.379 0.003 C2 J51 9 J51 O1 O1 O 0 1 N N N 14.251 54.412 20.441 -4.110 -0.792 -0.014 O1 J51 10 J51 C3 C9 C 0 1 N N N 13.104 55.035 23.073 -1.541 -0.229 0.001 C3 J51 11 J51 O2 O2 O 0 1 N N N 13.434 56.126 22.662 -1.857 -1.402 -0.011 O2 J51 12 J51 O3 O3 O 0 1 N N N 12.629 54.771 24.322 -0.240 0.117 0.003 O3 J51 13 J51 C9 C10 C 0 1 Y N N 10.737 55.401 28.498 4.042 0.388 1.200 C9 J51 14 J51 H1 H1 H 0 1 N N N 12.726 53.071 22.819 -2.240 1.662 0.020 H1 J51 15 J51 H2 H2 H 0 1 N N N 13.771 55.487 25.923 0.590 -1.568 -0.905 H2 J51 16 J51 H3 H3 H 0 1 N N N 12.988 56.747 24.911 0.591 -1.586 0.875 H3 J51 17 J51 H4 H4 H 0 1 N N N 10.323 56.597 24.874 2.257 -0.300 -2.136 H4 J51 18 J51 H5 H5 H 0 1 N N N 8.409 56.657 26.421 4.533 0.640 -2.128 H5 J51 19 J51 H6 H6 H 0 1 N N N 8.671 55.891 28.744 5.676 1.079 0.008 H6 J51 20 J51 H7 H7 H 0 1 N N N 12.773 54.995 27.976 2.264 -0.352 2.129 H7 J51 21 J51 H8 H8 H 0 1 N N N 13.553 52.189 19.478 -4.387 2.429 0.029 H8 J51 22 J51 H9 H9 H 0 1 N N N 13.506 51.489 21.132 -5.477 1.352 -0.879 H9 J51 23 J51 H10 H10 H 0 1 N N N 12.035 52.252 20.437 -5.481 1.329 0.901 H10 J51 24 J51 H11 H11 H 0 1 N N N 10.857 55.069 29.519 4.543 0.580 2.136 H11 J51 25 # # 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 J51 O1 C2 DOUB N N 1 J51 C1 C2 SING N N 2 J51 C2 N1 SING N N 3 J51 N1 C3 SING N N 4 J51 O2 C3 DOUB N N 5 J51 C3 O3 SING N N 6 J51 O3 C4 SING N N 7 J51 C4 C5 SING N N 8 J51 C6 C5 DOUB Y N 9 J51 C6 C7 SING Y N 10 J51 C5 C10 SING Y N 11 J51 C7 C8 DOUB Y N 12 J51 C10 C9 DOUB Y N 13 J51 C8 C9 SING Y N 14 J51 N1 H1 SING N N 15 J51 C4 H2 SING N N 16 J51 C4 H3 SING N N 17 J51 C6 H4 SING N N 18 J51 C7 H5 SING N N 19 J51 C8 H6 SING N N 20 J51 C10 H7 SING N N 21 J51 C1 H8 SING N N 22 J51 C1 H9 SING N N 23 J51 C1 H10 SING N N 24 J51 C9 H11 SING N N 25 # # 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 J51 SMILES ACDLabs 12.01 "N(C(OCc1ccccc1)=O)C(C)=O" J51 InChI InChI 1.03 "InChI=1S/C10H11NO3/c1-8(12)11-10(13)14-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,12,13)" J51 InChIKey InChI 1.03 IMSURJCYZMGADJ-UHFFFAOYSA-N J51 SMILES_CANONICAL CACTVS 3.385 "CC(=O)NC(=O)OCc1ccccc1" J51 SMILES CACTVS 3.385 "CC(=O)NC(=O)OCc1ccccc1" J51 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NC(=O)OCc1ccccc1" J51 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC(=O)OCc1ccccc1" # # 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 J51 "SYSTEMATIC NAME" ACDLabs 12.01 "benzyl acetylcarbamate" J51 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(phenylmethyl) ~{N}-ethanoylcarbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J51 "Create component" 2018-08-13 RCSB J51 "Initial release" 2019-12-18 RCSB ##