data_NIF
# 
_chem_comp.id                                    NIF 
_chem_comp.name                                  "2-ethyl-7-piperazin-1-yl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-06-17 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        265.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NIF 
_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        3NIF 
_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 
NIF C1   C1   C 0 1 N N N 79.617 94.540 92.275 -3.443 0.601  -0.115 C1   NIF 1  
NIF N1   N1   N 0 1 N N N 78.889 93.724 93.036 -2.861 -0.543 -0.026 N1   NIF 2  
NIF O1   O1   O 0 1 N N N 77.895 91.637 94.528 -1.217 -2.824 0.185  O1   NIF 3  
NIF S1   S1   S 0 1 N N N 81.218 93.729 91.783 -2.147 1.808  -0.077 S1   NIF 4  
NIF C2   C2   C 0 1 N N N 80.750 92.328 92.678 -0.851 0.608  0.064  C2   NIF 5  
NIF N2   N2   N 0 1 N N N 79.526 92.464 93.259 -1.475 -0.601 0.073  N2   NIF 6  
NIF C3   C3   C 0 1 N N N 80.891 90.075 93.636 1.254  -0.328 0.251  C3   NIF 7  
NIF N3   N3   N 0 1 N N N 81.438 91.222 92.818 0.457  0.738  0.150  N3   NIF 8  
NIF C4   C4   C 0 1 N N N 79.690 90.223 94.205 0.682  -1.595 0.264  C4   NIF 9  
NIF N4   N4   N 0 1 N N N 83.628 86.782 94.045 5.211  0.589  -0.366 N4   NIF 10 
NIF C5   C5   C 0 1 N N N 78.959 91.473 94.024 -0.699 -1.718 0.174  C5   NIF 11 
NIF N5   N5   N 0 1 N N N 81.739 88.896 93.703 2.625  -0.174 0.340  N5   NIF 12 
NIF C6   C6   C 0 1 N N N 79.222 95.954 91.848 -4.923 0.860  -0.234 C6   NIF 13 
NIF C7   C7   C 0 1 N N N 80.362 96.606 91.055 -5.676 -0.472 -0.235 C7   NIF 14 
NIF C8   C8   C 0 1 N N N 82.984 88.925 92.987 3.536  -1.190 -0.210 C8   NIF 15 
NIF C9   C9   C 0 1 N N N 84.071 88.182 93.759 4.556  -0.491 -1.115 C9   NIF 16 
NIF C10  C10  C 0 1 N N N 82.503 86.926 94.993 4.245  1.622  0.034  C10  NIF 17 
NIF C11  C11  C 0 1 N N N 81.342 87.722 94.375 3.212  1.009  0.986  C11  NIF 18 
NIF H4   H4   H 0 1 N N N 79.264 89.424 94.794 1.304  -2.474 0.345  H4   NIF 19 
NIF HN4  HN4  H 0 1 N N N 83.335 86.320 93.208 5.704  0.226  0.436  HN4  NIF 20 
NIF H6   H6   H 0 1 N N N 78.323 95.904 91.216 -5.255 1.464  0.610  H6   NIF 21 
NIF H6A  H6A  H 0 1 N N N 79.012 96.557 92.743 -5.125 1.392  -1.164 H6A  NIF 22 
NIF H7   H7   H 0 1 N N N 80.066 97.622 90.754 -5.344 -1.077 -1.079 H7   NIF 23 
NIF H7A  H7A  H 0 1 N N N 81.263 96.658 91.684 -5.474 -1.005 0.694  H7A  NIF 24 
NIF H7B  H7B  H 0 1 N N N 80.575 96.005 90.158 -6.746 -0.285 -0.322 H7B  NIF 25 
NIF H8   H8   H 0 1 N N N 82.846 88.443 92.008 4.055  -1.696 0.604  H8   NIF 26 
NIF H8A  H8A  H 0 1 N N N 83.294 89.971 92.849 2.967  -1.916 -0.792 H8A  NIF 27 
NIF H9   H9   H 0 1 N N N 84.264 88.703 94.708 4.046  -0.075 -1.983 H9   NIF 28 
NIF H9A  H9A  H 0 1 N N N 84.992 88.156 93.157 5.305  -1.212 -1.443 H9A  NIF 29 
NIF H10  H10  H 0 1 N N N 82.140 85.924 95.266 4.769  2.433  0.539  H10  NIF 30 
NIF H10A H10A H 0 0 N N N 82.860 87.457 95.888 3.740  2.009  -0.850 H10A NIF 31 
NIF H11  H11  H 0 1 N N N 80.660 88.012 95.188 2.430  1.738  1.196  H11  NIF 32 
NIF H11A H11A H 0 0 N N N 80.835 87.071 93.648 3.700  0.715  1.916  H11A NIF 33 
# 
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 
NIF C1  N1   DOUB N N 1  
NIF C1  S1   SING N N 2  
NIF C1  C6   SING N N 3  
NIF N1  N2   SING N N 4  
NIF O1  C5   DOUB N N 5  
NIF S1  C2   SING N N 6  
NIF C2  N2   SING N N 7  
NIF C2  N3   DOUB N N 8  
NIF N2  C5   SING N N 9  
NIF C3  N3   SING N N 10 
NIF C3  C4   DOUB N N 11 
NIF C3  N5   SING N N 12 
NIF C4  C5   SING N N 13 
NIF N4  C9   SING N N 14 
NIF N4  C10  SING N N 15 
NIF N5  C8   SING N N 16 
NIF N5  C11  SING N N 17 
NIF C6  C7   SING N N 18 
NIF C8  C9   SING N N 19 
NIF C10 C11  SING N N 20 
NIF C4  H4   SING N N 21 
NIF N4  HN4  SING N N 22 
NIF C6  H6   SING N N 23 
NIF C6  H6A  SING N N 24 
NIF C7  H7   SING N N 25 
NIF C7  H7A  SING N N 26 
NIF C7  H7B  SING N N 27 
NIF C8  H8   SING N N 28 
NIF C8  H8A  SING N N 29 
NIF C9  H9   SING N N 30 
NIF C9  H9A  SING N N 31 
NIF C10 H10  SING N N 32 
NIF C10 H10A SING N N 33 
NIF C11 H11  SING N N 34 
NIF C11 H11A SING N N 35 
# 
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 
NIF SMILES           ACDLabs              12.01 "O=C1C=C(N=C2SC(=NN12)CC)N3CCNCC3"                                                           
NIF SMILES_CANONICAL CACTVS               3.370 "CCC1=NN2C(=O)C=C(N=C2S1)N3CCNCC3"                                                           
NIF SMILES           CACTVS               3.370 "CCC1=NN2C(=O)C=C(N=C2S1)N3CCNCC3"                                                           
NIF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCC1=NN2C(=O)C=C(N=C2S1)N3CCNCC3"                                                           
NIF SMILES           "OpenEye OEToolkits" 1.7.0 "CCC1=NN2C(=O)C=C(N=C2S1)N3CCNCC3"                                                           
NIF InChI            InChI                1.03  "InChI=1S/C11H15N5OS/c1-2-9-14-16-10(17)7-8(13-11(16)18-9)15-5-3-12-4-6-15/h7,12H,2-6H2,1H3" 
NIF InChIKey         InChI                1.03  WUYNDJNASMITGA-UHFFFAOYSA-N                                                                  
# 
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 
NIF "SYSTEMATIC NAME" ACDLabs              12.01 "2-ethyl-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one" 
NIF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-ethyl-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NIF "Create component"  2010-06-17 RCSB 
NIF "Modify descriptor" 2011-06-04 RCSB 
# 
