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 
# 
