data_1SF # _chem_comp.id 1SF _chem_comp.name "1-(3-nitrophenyl)dihydropyrimidine-2,4(1H,3H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-17 _chem_comp.pdbx_modified_date 2014-10-10 _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 235.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1SF _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 4KPZ _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 1SF C1 C1 C 0 1 Y N N 83.735 35.437 35.366 1.779 2.168 0.770 C1 1SF 1 1SF C2 C2 C 0 1 Y N N 85.050 35.155 35.670 0.474 1.731 0.652 C2 1SF 2 1SF C3 C3 C 0 1 Y N N 85.924 34.717 34.697 0.213 0.430 0.242 C3 1SF 3 1SF C4 C4 C 0 1 Y N N 85.485 34.557 33.399 1.266 -0.428 -0.049 C4 1SF 4 1SF C5 C5 C 0 1 Y N N 84.169 34.851 33.115 2.569 0.015 0.071 C5 1SF 5 1SF C6 C6 C 0 1 Y N N 83.283 35.289 34.074 2.825 1.313 0.474 C6 1SF 6 1SF N7 N7 N 1 1 N N N 83.671 34.703 31.774 3.691 -0.898 -0.238 N7 1SF 7 1SF O8 O8 O -1 1 N N N 84.317 34.015 30.977 3.466 -2.040 -0.598 O8 1SF 8 1SF O9 O9 O 0 1 N N N 82.613 35.289 31.528 4.840 -0.508 -0.133 O9 1SF 9 1SF N10 N10 N 0 1 N N N 87.258 34.430 35.053 -1.108 -0.016 0.122 N10 1SF 10 1SF C11 C11 C 0 1 N N N 87.436 33.311 35.943 -1.610 -1.041 1.039 C11 1SF 11 1SF C12 C12 C 0 1 N N N 88.638 33.549 36.819 -3.078 -0.761 1.366 C12 1SF 12 1SF C13 C13 C 0 1 N N N 89.831 33.815 35.952 -3.822 -0.461 0.089 C13 1SF 13 1SF O14 O14 O 0 1 N N N 90.938 33.399 36.261 -4.977 -0.806 -0.035 O14 1SF 14 1SF N15 N15 N 0 1 N N N 89.573 34.560 34.818 -3.202 0.189 -0.913 N15 1SF 15 1SF C16 C16 C 0 1 N N N 88.332 34.925 34.330 -1.900 0.506 -0.828 C16 1SF 16 1SF O17 O17 O 0 1 N N N 88.223 35.629 33.335 -1.423 1.278 -1.638 O17 1SF 17 1SF H1 H1 H 0 1 N N N 83.061 35.773 36.140 1.982 3.179 1.088 H1 1SF 18 1SF H2 H2 H 0 1 N N N 85.401 35.279 36.684 -0.343 2.400 0.879 H2 1SF 19 1SF H3 H3 H 0 1 N N N 86.155 34.211 32.626 1.066 -1.440 -0.367 H3 1SF 20 1SF H4 H4 H 0 1 N N N 82.257 35.511 33.819 3.844 1.657 0.567 H4 1SF 21 1SF H5 H5 H 0 1 N N N 86.541 33.198 36.572 -1.523 -2.022 0.571 H5 1SF 22 1SF H6 H6 H 0 1 N N N 87.588 32.395 35.353 -1.023 -1.025 1.958 H6 1SF 23 1SF H7 H7 H 0 1 N N N 88.454 34.417 37.469 -3.517 -1.635 1.847 H7 1SF 24 1SF H8 H8 H 0 1 N N N 88.824 32.660 37.439 -3.145 0.096 2.037 H8 1SF 25 1SF H9 H9 H 0 1 N N N 90.368 34.868 34.295 -3.704 0.435 -1.705 H9 1SF 26 # 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 1SF O8 N7 SING N N 1 1SF O9 N7 DOUB N N 2 1SF N7 C5 SING N N 3 1SF C5 C4 DOUB Y N 4 1SF C5 C6 SING Y N 5 1SF O17 C16 DOUB N N 6 1SF C4 C3 SING Y N 7 1SF C6 C1 DOUB Y N 8 1SF C16 N15 SING N N 9 1SF C16 N10 SING N N 10 1SF C3 N10 SING N N 11 1SF C3 C2 DOUB Y N 12 1SF N15 C13 SING N N 13 1SF N10 C11 SING N N 14 1SF C1 C2 SING Y N 15 1SF C11 C12 SING N N 16 1SF C13 O14 DOUB N N 17 1SF C13 C12 SING N N 18 1SF C1 H1 SING N N 19 1SF C2 H2 SING N N 20 1SF C4 H3 SING N N 21 1SF C6 H4 SING N N 22 1SF C11 H5 SING N N 23 1SF C11 H6 SING N N 24 1SF C12 H7 SING N N 25 1SF C12 H8 SING N N 26 1SF N15 H9 SING N N 27 # 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 1SF SMILES ACDLabs 12.01 "[O-][N+](=O)c1cc(ccc1)N2C(=O)NC(=O)CC2" 1SF InChI InChI 1.03 "InChI=1S/C10H9N3O4/c14-9-4-5-12(10(15)11-9)7-2-1-3-8(6-7)13(16)17/h1-3,6H,4-5H2,(H,11,14,15)" 1SF InChIKey InChI 1.03 GMUGBPYYXAGNCT-UHFFFAOYSA-N 1SF SMILES_CANONICAL CACTVS 3.370 "[O-][N+](=O)c1cccc(c1)N2CCC(=O)NC2=O" 1SF SMILES CACTVS 3.370 "[O-][N+](=O)c1cccc(c1)N2CCC(=O)NC2=O" 1SF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)[N+](=O)[O-])N2CCC(=O)NC2=O" 1SF SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)[N+](=O)[O-])N2CCC(=O)NC2=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 1SF "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-nitrophenyl)dihydropyrimidine-2,4(1H,3H)-dione" 1SF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(3-nitrophenyl)-1,3-diazinane-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1SF "Create component" 2013-05-17 RCSB 1SF "Initial release" 2014-10-15 RCSB #