data_N9M # _chem_comp.id N9M _chem_comp.name "benzyl (carboxyoxy)carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N O5" _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 211.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N9M _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 N9M CAA C1 C 0 1 Y N N 1.525 -11.678 -32.006 4.452 0.627 -1.197 CAA N9M 1 N9M CAB C2 C 0 1 Y N N 1.269 -11.254 -30.702 5.053 0.967 0.001 CAB N9M 2 N9M CAC C3 C 0 1 Y N N 2.318 -11.042 -29.811 4.452 0.626 1.198 CAC N9M 3 N9M CAD C4 C 0 1 Y N N 3.623 -11.272 -30.234 3.249 -0.056 1.197 CAD N9M 4 N9M CAE C5 C 0 1 Y N N 3.883 -11.703 -31.539 2.648 -0.395 -0.000 CAE N9M 5 N9M CAF C6 C 0 1 Y N N 2.835 -11.907 -32.430 3.246 -0.049 -1.197 CAF N9M 6 N9M CAG C7 C 0 1 N N N 5.201 -11.924 -31.937 1.337 -1.139 -0.001 CAG N9M 7 N9M CAI C8 C 0 1 N N N 7.378 -11.441 -31.256 -1.009 -0.692 -0.001 CAI N9M 8 N9M CAM C9 C 0 1 N N N 10.365 -9.700 -31.129 -4.213 0.562 0.001 CAM N9M 9 N9M NAK N1 N 0 1 N N N 8.267 -10.445 -31.390 -2.071 0.138 0.000 NAK N9M 10 N9M OAH O1 O 0 1 N N N 6.059 -11.135 -31.094 0.240 -0.186 -0.000 OAH N9M 11 N9M OAJ O2 O 0 1 N N N 7.748 -12.617 -31.253 -1.178 -1.895 -0.002 OAJ N9M 12 N9M OAL O3 O 0 1 N N N 9.682 -10.782 -31.573 -3.200 -0.319 -0.000 OAL N9M 13 N9M OAN O4 O 0 1 N N N 11.599 -9.674 -31.161 -3.982 1.754 0.002 OAN N9M 14 N9M H1 H1 H 0 1 N N N 0.705 -11.830 -32.692 4.922 0.894 -2.132 H1 N9M 15 N9M H2 H2 H 0 1 N N N 0.251 -11.089 -30.381 5.993 1.499 0.001 H2 N9M 16 N9M H3 H3 H 0 1 N N N 2.121 -10.703 -28.805 4.922 0.891 2.133 H3 N9M 17 N9M H4 H4 H 0 1 N N N 4.443 -11.116 -29.549 2.779 -0.323 2.132 H4 N9M 18 N9M H5 H5 H 0 1 N N N 3.032 -12.239 -33.439 2.776 -0.314 -2.133 H5 N9M 19 N9M H6 H6 H 0 1 N N N 5.450 -12.990 -31.829 1.274 -1.764 -0.892 H6 N9M 20 N9M H7 H7 H 0 1 N N N 5.329 -11.622 -32.987 1.274 -1.766 0.888 H7 N9M 21 N9M H9 H9 H 0 1 N N N 7.970 -9.490 -31.365 -1.936 1.099 0.001 H9 N9M 22 N9M OXT O5 O 0 1 N Y N 9.637 -8.673 -30.667 -5.486 0.123 0.000 OXT N9M 23 N9M HXT H8 H 0 1 N Y N 10.216 -7.973 -30.390 -6.182 0.794 0.001 HXT N9M 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 N9M CAF CAA DOUB Y N 1 N9M CAF CAE SING Y N 2 N9M CAA CAB SING Y N 3 N9M CAG CAE SING N N 4 N9M CAG OAH SING N N 5 N9M OAL NAK SING N N 6 N9M OAL CAM SING N N 7 N9M CAE CAD DOUB Y N 8 N9M NAK CAI SING N N 9 N9M CAI OAJ DOUB N N 10 N9M CAI OAH SING N N 11 N9M OAN CAM DOUB N N 12 N9M CAB CAC DOUB Y N 13 N9M CAD CAC SING Y N 14 N9M CAA H1 SING N N 15 N9M CAB H2 SING N N 16 N9M CAC H3 SING N N 17 N9M CAD H4 SING N N 18 N9M CAF H5 SING N N 19 N9M CAG H6 SING N N 20 N9M CAG H7 SING N N 21 N9M NAK H9 SING N N 22 N9M CAM OXT SING N N 23 N9M OXT HXT 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 N9M SMILES ACDLabs 12.01 "c1cccc(c1)COC(=O)NOC(O)=O" N9M InChI InChI 1.03 "InChI=1S/C9H9NO5/c11-8(10-15-9(12)13)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)(H,12,13)" N9M InChIKey InChI 1.03 DUVYLXOFESFFPT-UHFFFAOYSA-N N9M SMILES_CANONICAL CACTVS 3.385 "OC(=O)ONC(=O)OCc1ccccc1" N9M SMILES CACTVS 3.385 "OC(=O)ONC(=O)OCc1ccccc1" N9M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)NOC(=O)O" N9M SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)NOC(=O)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 N9M "SYSTEMATIC NAME" ACDLabs 12.01 "benzyl (carboxyoxy)carbamate" N9M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "phenylmethoxycarbonylamino hydrogen carbonate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N9M "Create component" 2019-05-09 RCSB N9M "Initial release" 2019-06-12 RCSB ##