data_N9J # _chem_comp.id N9J _chem_comp.name "benzyl hydroxycarbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-09 _chem_comp.pdbx_modified_date 2019-06-07 _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 167.162 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N9J _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 6OVZ _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 N9J CAA C1 C 0 1 Y N N -1.009 -12.490 -39.435 3.345 -1.200 -0.295 CAA N9J 1 N9J CAB C2 C 0 1 Y N N -1.902 -12.879 -40.428 3.994 -0.006 -0.545 CAB N9J 2 N9J CAC C3 C 0 1 Y N N -1.435 -13.484 -41.592 3.344 1.194 -0.322 CAC N9J 3 N9J CAD C4 C 0 1 Y N N -0.071 -13.692 -41.760 2.045 1.199 0.152 CAD N9J 4 N9J CAE C5 C 0 1 Y N N 0.820 -13.300 -40.765 1.396 0.004 0.401 CAE N9J 5 N9J CAF C6 C 0 1 Y N N 0.351 -12.704 -39.599 2.044 -1.195 0.173 CAF N9J 6 N9J CAG C7 C 0 1 N N N 2.188 -13.507 -40.925 -0.020 0.010 0.918 CAG N9J 7 N9J CAI C8 C 0 1 N N N 3.802 -15.056 -40.321 -2.258 0.001 0.089 CAI N9J 8 N9J NAK N1 N 0 1 N N N 4.752 -14.294 -40.900 -3.169 -0.010 -0.904 NAK N9J 9 N9J OAH O1 O 0 1 N N N 2.482 -14.889 -40.641 -0.944 -0.002 -0.202 OAH N9J 10 N9J OAJ O2 O 0 1 N N N 4.120 -15.921 -39.506 -2.623 0.013 1.248 OAJ N9J 11 N9J OAL O3 O 0 1 N N N 6.209 -14.537 -40.505 -4.551 -0.006 -0.598 OAL N9J 12 N9J H1 H1 H 0 1 N N N -1.376 -12.020 -38.534 3.852 -2.138 -0.468 H1 N9J 13 N9J H2 H2 H 0 1 N N N -2.961 -12.711 -40.296 5.009 -0.010 -0.914 H2 N9J 14 N9J H3 H3 H 0 1 N N N -2.129 -13.790 -42.361 3.851 2.127 -0.517 H3 N9J 15 N9J H4 H4 H 0 1 N N N 0.297 -14.158 -42.662 1.538 2.136 0.327 H4 N9J 16 N9J H5 H5 H 0 1 N N N 1.043 -12.409 -38.824 1.536 -2.129 0.368 H5 N9J 17 N9J H6 H6 H 0 1 N N N 2.480 -13.271 -41.959 -0.185 -0.874 1.535 H6 N9J 18 N9J H7 H7 H 0 1 N N N 2.744 -12.860 -40.231 -0.185 0.906 1.515 H7 N9J 19 N9J H8 H8 H 0 1 N N N 4.511 -13.590 -41.568 -2.877 -0.020 -1.829 H8 N9J 20 N9J H9 H9 H 0 1 N N N 6.252 -15.239 -39.866 -5.126 -0.015 -1.375 H9 N9J 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 N9J CAD CAC DOUB Y N 1 N9J CAD CAE SING Y N 2 N9J CAC CAB SING Y N 3 N9J CAG CAE SING N N 4 N9J CAG OAH SING N N 5 N9J NAK OAL SING N N 6 N9J NAK CAI SING N N 7 N9J CAE CAF DOUB Y N 8 N9J OAH CAI SING N N 9 N9J CAB CAA DOUB Y N 10 N9J CAI OAJ DOUB N N 11 N9J CAF CAA SING Y N 12 N9J CAA H1 SING N N 13 N9J CAB H2 SING N N 14 N9J CAC H3 SING N N 15 N9J CAD H4 SING N N 16 N9J CAF H5 SING N N 17 N9J CAG H6 SING N N 18 N9J CAG H7 SING N N 19 N9J NAK H8 SING N N 20 N9J OAL H9 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 N9J SMILES ACDLabs 12.01 "c1cccc(c1)COC(=O)NO" N9J InChI InChI 1.03 "InChI=1S/C8H9NO3/c10-8(9-11)12-6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)" N9J InChIKey InChI 1.03 PQBSPTAPCMSZAA-UHFFFAOYSA-N N9J SMILES_CANONICAL CACTVS 3.385 "ONC(=O)OCc1ccccc1" N9J SMILES CACTVS 3.385 "ONC(=O)OCc1ccccc1" N9J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)NO" N9J SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)NO" # # 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 N9J "SYSTEMATIC NAME" ACDLabs 12.01 "benzyl hydroxycarbamate" N9J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) ~{N}-oxidanylcarbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N9J "Create component" 2019-05-09 RCSB N9J "Initial release" 2019-06-12 RCSB ##