data_9V7 # _chem_comp.id 9V7 _chem_comp.name "phenylcarbamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-13 _chem_comp.pdbx_modified_date 2023-11-03 _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 137.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9V7 _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 5W18 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 9V7 N N1 N 0 1 N N N N N N -40.124 66.421 -71.398 1.047 -0.814 0.289 N 9V7 1 9V7 C C1 C 0 1 N N N Y N Y -41.097 65.657 -72.016 2.042 0.021 -0.070 C 9V7 2 9V7 O O1 O 0 1 N N N Y N Y -41.137 65.581 -73.265 1.782 1.090 -0.585 O 9V7 3 9V7 C1 C2 C 0 1 Y N N N N N -39.110 67.219 -72.099 -0.286 -0.407 0.167 C1 9V7 4 9V7 C2 C3 C 0 1 Y N N N N N -37.752 67.271 -71.740 -1.271 -1.334 -0.148 C2 9V7 5 9V7 C3 C4 C 0 1 Y N N N N N -36.887 68.132 -72.414 -2.586 -0.929 -0.268 C3 9V7 6 9V7 C4 C5 C 0 1 Y N N N N N -37.363 68.952 -73.429 -2.922 0.398 -0.075 C4 9V7 7 9V7 C5 C6 C 0 1 Y N N N N N -38.698 68.901 -73.793 -1.944 1.324 0.238 C5 9V7 8 9V7 C6 C7 C 0 1 Y N N N N N -39.564 68.071 -73.115 -0.628 0.924 0.365 C6 9V7 9 9V7 O1 O2 O 0 1 N Y N Y N Y -42.036 65.057 -71.214 3.325 -0.330 0.143 O1 9V7 10 9V7 H1 H1 H 0 1 N N N N N N -40.110 66.431 -70.398 1.255 -1.699 0.628 H1 9V7 11 9V7 H2 H2 H 0 1 N N N N N N -37.379 66.645 -70.943 -1.009 -2.371 -0.299 H2 9V7 12 9V7 H3 H3 H 0 1 N N N N N N -35.841 68.162 -72.145 -3.352 -1.650 -0.513 H3 9V7 13 9V7 H4 H4 H 0 1 N N N N N N -36.691 69.630 -73.935 -3.951 0.713 -0.170 H4 9V7 14 9V7 H5 H5 H 0 1 N N N N N N -39.060 69.511 -74.607 -2.210 2.360 0.388 H5 9V7 15 9V7 H6 H6 H 0 1 N N N N N N -40.613 68.077 -73.371 0.136 1.648 0.610 H6 9V7 16 9V7 H7 H7 H 0 1 N Y N Y N Y -42.674 64.607 -71.755 4.004 0.301 -0.131 H7 9V7 17 # 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 9V7 C5 C4 DOUB Y N 1 9V7 C5 C6 SING Y N 2 9V7 C4 C3 SING Y N 3 9V7 O C DOUB N N 4 9V7 C6 C1 DOUB Y N 5 9V7 C3 C2 DOUB Y N 6 9V7 C1 C2 SING Y N 7 9V7 C1 N SING N N 8 9V7 C N SING N N 9 9V7 C O1 SING N N 10 9V7 N H1 SING N N 11 9V7 C2 H2 SING N N 12 9V7 C3 H3 SING N N 13 9V7 C4 H4 SING N N 14 9V7 C5 H5 SING N N 15 9V7 C6 H6 SING N N 16 9V7 O1 H7 SING N N 17 # 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 9V7 SMILES ACDLabs 12.01 "N(C(O)=O)c1ccccc1" 9V7 InChI InChI 1.03 "InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)" 9V7 InChIKey InChI 1.03 PWXJULSLLONQHY-UHFFFAOYSA-N 9V7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)Nc1ccccc1" 9V7 SMILES CACTVS 3.385 "OC(=O)Nc1ccccc1" 9V7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)NC(=O)O" 9V7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)NC(=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 9V7 "SYSTEMATIC NAME" ACDLabs 12.01 "phenylcarbamic acid" 9V7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "phenylcarbamic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9V7 "Create component" 2017-06-13 RCSB 9V7 "Initial release" 2017-08-09 RCSB 9V7 "Modify backbone" 2023-11-03 PDBE #