data_LVD # _chem_comp.id LVD _chem_comp.name 1-phenylmethoxyurea _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 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 2019-03-15 _chem_comp.pdbx_modified_date 2020-04-24 _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 166.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LVD _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 5QPR _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 LVD N1 N1 N 0 1 N N N -8.872 -32.369 -15.509 4.552 -0.009 -0.186 N1 LVD 1 LVD C4 C1 C 0 1 Y N N -4.324 -32.436 -18.211 -2.075 -1.207 -0.181 C4 LVD 2 LVD C5 C2 C 0 1 Y N N -3.011 -31.945 -18.428 -3.333 -1.180 0.392 C5 LVD 3 LVD C6 C3 C 0 1 N N N -6.804 -32.131 -18.305 -0.070 -0.053 -1.137 C6 LVD 4 LVD C7 C4 C 0 1 N N N -7.629 -32.012 -15.094 3.285 0.013 0.274 C7 LVD 5 LVD N N2 N 0 1 N N N -6.518 -32.269 -15.933 2.253 -0.028 -0.592 N LVD 6 LVD C C5 C 0 1 Y N N -2.812 -30.682 -18.904 -3.960 0.030 0.627 C LVD 7 LVD O O1 O 0 1 N N N -6.887 -32.964 -17.093 0.922 -0.005 -0.109 O LVD 8 LVD C1 C6 C 0 1 Y N N -3.949 -29.876 -19.178 -3.328 1.212 0.289 C1 LVD 9 LVD C2 C7 C 0 1 Y N N -5.228 -30.364 -18.974 -2.070 1.186 -0.282 C2 LVD 10 LVD C3 C8 C 0 1 Y N N -5.409 -31.653 -18.482 -1.441 -0.024 -0.512 C3 LVD 11 LVD O1 O2 O 0 1 N N N -7.411 -31.439 -14.040 3.073 0.069 1.470 O1 LVD 12 LVD H1 H1 H 0 1 N N N -9.668 -32.163 -14.939 5.295 0.020 0.438 H1 LVD 13 LVD H2 H2 H 0 1 N N N -8.992 -32.838 -16.384 4.721 -0.058 -1.140 H2 LVD 14 LVD H3 H3 H 0 1 N N N -4.466 -33.436 -17.829 -1.586 -2.152 -0.364 H3 LVD 15 LVD H4 H4 H 0 1 N N N -2.161 -32.577 -18.215 -3.826 -2.103 0.655 H4 LVD 16 LVD H5 H5 H 0 1 N N N -7.478 -31.267 -18.203 0.048 0.807 -1.796 H5 LVD 17 LVD H6 H6 H 0 1 N N N -7.101 -32.727 -19.181 0.048 -0.971 -1.712 H6 LVD 18 LVD H7 H7 H 0 1 N N N -5.581 -31.988 -15.723 2.422 -0.073 -1.546 H7 LVD 19 LVD H8 H8 H 0 1 N N N -1.814 -30.304 -19.069 -4.943 0.051 1.074 H8 LVD 20 LVD H9 H9 H 0 1 N N N -3.814 -28.871 -19.550 -3.820 2.157 0.469 H9 LVD 21 LVD H10 H10 H 0 1 N N N -6.085 -29.745 -19.196 -1.577 2.109 -0.546 H10 LVD 22 # # 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 LVD C1 C2 DOUB Y N 1 LVD C1 C SING Y N 2 LVD C2 C3 SING Y N 3 LVD C C5 DOUB Y N 4 LVD C3 C6 SING N N 5 LVD C3 C4 DOUB Y N 6 LVD C5 C4 SING Y N 7 LVD C6 O SING N N 8 LVD O N SING N N 9 LVD N C7 SING N N 10 LVD N1 C7 SING N N 11 LVD C7 O1 DOUB N N 12 LVD N1 H1 SING N N 13 LVD N1 H2 SING N N 14 LVD C4 H3 SING N N 15 LVD C5 H4 SING N N 16 LVD C6 H5 SING N N 17 LVD C6 H6 SING N N 18 LVD N H7 SING N N 19 LVD C H8 SING N N 20 LVD C1 H9 SING N N 21 LVD C2 H10 SING N N 22 # # 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 LVD InChI InChI 1.03 "InChI=1S/C8H10N2O2/c9-8(11)10-12-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)" LVD InChIKey InChI 1.03 IXRIVZOKBPYSPK-UHFFFAOYSA-N LVD SMILES_CANONICAL CACTVS 3.385 "NC(=O)NOCc1ccccc1" LVD SMILES CACTVS 3.385 "NC(=O)NOCc1ccccc1" LVD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CONC(=O)N" LVD SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CONC(=O)N" # _pdbx_chem_comp_identifier.comp_id LVD _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier 1-phenylmethoxyurea # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LVD "Create component" 2019-03-15 RCSB LVD "Initial release" 2020-04-29 RCSB ##