data_3S9 # _chem_comp.id 3S9 _chem_comp.name "benzyl (cyanomethyl)carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-16 _chem_comp.pdbx_modified_date 2015-07-17 _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 190.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3S9 _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 4RKX _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 3S9 N14 N14 N 0 1 N N N 17.099 -12.931 -22.995 5.594 1.649 0.004 N14 3S9 1 3S9 C13 C13 C 0 1 N N N 16.230 -12.775 -23.749 4.850 0.791 0.002 C13 3S9 2 3S9 C12 C12 C 0 1 N N N 15.129 -12.587 -24.708 3.885 -0.321 -0.001 C12 3S9 3 3S9 N11 N11 N 0 1 N N N 14.439 -11.303 -24.593 2.522 0.215 0.001 N11 3S9 4 3S9 C9 C9 C 0 1 N N N 13.322 -11.033 -23.915 1.468 -0.625 -0.002 C9 3S9 5 3S9 O10 O10 O 0 1 N N N 12.730 -11.873 -23.255 1.648 -1.826 -0.005 O10 3S9 6 3S9 O8 O8 O 0 1 N N N 12.771 -9.688 -23.939 0.215 -0.132 -0.000 O8 3S9 7 3S9 C7 C7 C 0 1 N N N 11.502 -9.451 -23.331 -0.872 -1.095 -0.003 C7 3S9 8 3S9 C2 C2 C 0 1 Y N N 11.355 -7.195 -24.448 -2.795 -0.026 -1.197 C2 3S9 9 3S9 C3 C3 C 0 1 Y N N 10.636 -6.221 -25.132 -4.007 0.639 -1.196 C3 3S9 10 3S9 C4 C4 C 0 1 Y N N 9.298 -6.432 -25.450 -4.614 0.966 0.002 C4 3S9 11 3S9 C5 C5 C 0 1 Y N N 8.684 -7.620 -25.081 -4.009 0.628 1.199 C5 3S9 12 3S9 C6 C6 C 0 1 Y N N 9.404 -8.591 -24.394 -2.798 -0.037 1.197 C6 3S9 13 3S9 C1 C1 C 0 1 Y N N 10.740 -8.383 -24.080 -2.190 -0.364 -0.001 C1 3S9 14 3S9 H1 H1 H 0 1 N N N 14.393 -13.388 -24.548 4.036 -0.930 -0.892 H1 3S9 15 3S9 H2 H2 H 0 1 N N N 15.541 -12.666 -25.725 4.035 -0.934 0.888 H2 3S9 16 3S9 H3 H3 H 0 1 N N N 14.854 -10.535 -25.081 2.378 1.174 0.003 H3 3S9 17 3S9 H4 H4 H 0 1 N N N 11.655 -9.123 -22.292 -0.803 -1.718 -0.894 H4 3S9 18 3S9 H5 H5 H 0 1 N N N 10.918 -10.383 -23.339 -0.803 -1.723 0.886 H5 3S9 19 3S9 H6 H6 H 0 1 N N N 12.393 -7.027 -24.203 -2.322 -0.286 -2.133 H6 3S9 20 3S9 H7 H7 H 0 1 N N N 11.118 -5.298 -25.417 -4.479 0.903 -2.130 H7 3S9 21 3S9 H8 H8 H 0 1 N N N 8.740 -5.675 -25.981 -5.560 1.486 0.004 H8 3S9 22 3S9 H9 H9 H 0 1 N N N 7.646 -7.791 -25.327 -4.483 0.884 2.135 H9 3S9 23 3S9 H10 H10 H 0 1 N N N 8.921 -9.512 -24.103 -2.325 -0.301 2.132 H10 3S9 24 # 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 3S9 C4 C3 DOUB Y N 1 3S9 C4 C5 SING Y N 2 3S9 C3 C2 SING Y N 3 3S9 C5 C6 DOUB Y N 4 3S9 C12 N11 SING N N 5 3S9 C12 C13 SING N N 6 3S9 N11 C9 SING N N 7 3S9 C2 C1 DOUB Y N 8 3S9 C6 C1 SING Y N 9 3S9 C1 C7 SING N N 10 3S9 O8 C9 SING N N 11 3S9 O8 C7 SING N N 12 3S9 C9 O10 DOUB N N 13 3S9 C13 N14 TRIP N N 14 3S9 C12 H1 SING N N 15 3S9 C12 H2 SING N N 16 3S9 N11 H3 SING N N 17 3S9 C7 H4 SING N N 18 3S9 C7 H5 SING N N 19 3S9 C2 H6 SING N N 20 3S9 C3 H7 SING N N 21 3S9 C4 H8 SING N N 22 3S9 C5 H9 SING N N 23 3S9 C6 H10 SING N N 24 # 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 3S9 SMILES ACDLabs 12.01 "N#CCNC(=O)OCc1ccccc1" 3S9 InChI InChI 1.03 "InChI=1S/C10H10N2O2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,7-8H2,(H,12,13)" 3S9 InChIKey InChI 1.03 DVUXKEFDAGQPQU-UHFFFAOYSA-N 3S9 SMILES_CANONICAL CACTVS 3.385 "O=C(NCC#N)OCc1ccccc1" 3S9 SMILES CACTVS 3.385 "O=C(NCC#N)OCc1ccccc1" 3S9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)COC(=O)NCC#N" 3S9 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)COC(=O)NCC#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 3S9 "SYSTEMATIC NAME" ACDLabs 12.01 "benzyl (cyanomethyl)carbamate" 3S9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(phenylmethyl) N-(cyanomethyl)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 3S9 "Create component" 2014-10-16 RCSB 3S9 "Initial release" 2015-07-22 RCSB #