data_FK8 # _chem_comp.id FK8 _chem_comp.name "(phenylmethyl) carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-16 _chem_comp.pdbx_modified_date 2018-08-31 _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 151.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FK8 _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 6H29 _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 FK8 C1 C1 C 0 1 N N N -5.646 1.050 16.787 2.744 -0.002 -0.139 C1 FK8 1 FK8 C3 C2 C 0 1 Y N N -6.348 4.001 16.024 -0.886 0.002 0.383 C3 FK8 2 FK8 C5 C3 C 0 1 Y N N -5.002 4.720 14.161 -2.875 1.196 -0.211 C5 FK8 3 FK8 C7 C4 C 0 1 Y N N -5.928 6.335 15.668 -2.872 -1.198 -0.207 C7 FK8 4 FK8 C4 C5 C 0 1 Y N N -5.590 3.712 14.905 -1.549 1.198 0.181 C4 FK8 5 FK8 C2 C6 C 0 1 N N N -7.035 2.943 16.824 0.557 0.005 0.817 C2 FK8 6 FK8 C6 C7 C 0 1 Y N N -5.192 6.018 14.567 -3.537 -0.002 -0.403 C6 FK8 7 FK8 C8 C8 C 0 1 Y N N -6.496 5.320 16.382 -1.548 -1.196 0.192 C8 FK8 8 FK8 N1 N1 N 0 1 N N N -5.344 -0.056 16.125 3.596 -0.004 -1.184 N1 FK8 9 FK8 O1 O1 O 0 1 N N N -5.044 1.502 17.740 3.175 0.005 0.997 O1 FK8 10 FK8 O2 O2 O 0 1 N N N -6.733 1.648 16.276 1.415 -0.003 -0.355 O2 FK8 11 FK8 H1 H1 H 0 1 N N N -4.411 4.492 13.286 -3.394 2.130 -0.365 H1 FK8 12 FK8 H2 H2 H 0 1 N N N -6.059 7.364 15.969 -3.389 -2.135 -0.356 H2 FK8 13 FK8 H3 H3 H 0 1 N N N -5.454 2.683 14.606 -1.032 2.134 0.331 H3 FK8 14 FK8 H4 H4 H 0 1 N N N -6.687 2.989 17.866 0.757 0.898 1.408 H4 FK8 15 FK8 H5 H5 H 0 1 N N N -8.122 3.109 16.793 0.757 -0.882 1.419 H5 FK8 16 FK8 H6 H6 H 0 1 N N N -4.742 6.815 13.993 -4.572 -0.004 -0.710 H6 FK8 17 FK8 H7 H7 H 0 1 N N N -7.081 5.561 17.257 -1.031 -2.131 0.353 H7 FK8 18 FK8 H8 H8 H 0 1 N N N -4.554 -0.603 16.400 4.553 0.001 -1.028 H8 FK8 19 FK8 H9 H9 H 0 1 N N N -5.906 -0.344 15.350 3.252 -0.010 -2.090 H9 FK8 20 # 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 FK8 C5 C6 DOUB Y N 1 FK8 C5 C4 SING Y N 2 FK8 C6 C7 SING Y N 3 FK8 C4 C3 DOUB Y N 4 FK8 C7 C8 DOUB Y N 5 FK8 C3 C8 SING Y N 6 FK8 C3 C2 SING N N 7 FK8 N1 C1 SING N N 8 FK8 O2 C1 SING N N 9 FK8 O2 C2 SING N N 10 FK8 C1 O1 DOUB N N 11 FK8 C5 H1 SING N N 12 FK8 C7 H2 SING N N 13 FK8 C4 H3 SING N N 14 FK8 C2 H4 SING N N 15 FK8 C2 H5 SING N N 16 FK8 C6 H6 SING N N 17 FK8 C8 H7 SING N N 18 FK8 N1 H8 SING N N 19 FK8 N1 H9 SING N N 20 # 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 FK8 InChI InChI 1.03 "InChI=1S/C8H9NO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)" FK8 InChIKey InChI 1.03 PUJDIJCNWFYVJX-UHFFFAOYSA-N FK8 SMILES_CANONICAL CACTVS 3.385 "NC(=O)OCc1ccccc1" FK8 SMILES CACTVS 3.385 "NC(=O)OCc1ccccc1" FK8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COC(=O)N" FK8 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)COC(=O)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 FK8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(phenylmethyl) carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FK8 "Create component" 2018-07-16 EBI FK8 "Initial release" 2018-09-05 RCSB #