data_BDI
# 
_chem_comp.id                                    BDI 
_chem_comp.name                                  2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-11-05 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         LN4 
_chem_comp.formula_weight                        208.217 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BDI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1N2V 
_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 
BDI N1   N1   N 0 1 Y N N 15.435 16.853 20.409 0.768  0.491  0.415  N1   BDI 1  
BDI C1   C1   C 0 1 Y N N 16.590 17.076 19.806 -0.402 0.543  0.993  C1   BDI 2  
BDI C6   C6   C 0 1 N N N 16.744 17.026 18.284 -0.637 0.837  2.452  C6   BDI 3  
BDI C7   C7   C 0 1 N N N 15.665 17.769 17.432 0.060  -0.223 3.305  C7   BDI 4  
BDI C8   C8   C 0 1 N N N 16.342 18.373 16.158 -0.177 0.074  4.787  C8   BDI 5  
BDI C9   C9   C 0 1 N N N 15.343 19.117 15.238 0.520  -0.986 5.640  C9   BDI 6  
BDI N2   N2   N 0 1 Y N N 17.490 17.322 20.605 -1.369 0.299  0.084  N2   BDI 7  
BDI C2   C2   C 0 1 Y N N 17.038 17.301 21.958 -0.754 0.081  -1.114 C2   BDI 8  
BDI C4   C4   C 0 1 Y N N 17.702 17.527 23.277 -1.220 -0.230 -2.472 C4   BDI 9  
BDI N5   N5   N 0 1 Y N N 16.875 17.410 24.401 -0.324 -0.389 -3.465 N5   BDI 10 
BDI N4   N4   N 0 1 Y N N 15.412 17.079 24.315 1.048  -0.267 -3.238 N4   BDI 11 
BDI C5   C5   C 0 1 Y N N 14.740 16.856 23.098 1.539  0.016  -2.016 C5   BDI 12 
BDI O1   O1   O 0 1 N N N 13.508 16.576 23.010 2.738  0.117  -1.847 O1   BDI 13 
BDI C3   C3   C 0 1 Y N N 15.646 16.983 21.839 0.610  0.204  -0.882 C3   BDI 14 
BDI O3   O3   O 0 1 N N N 18.900 17.796 23.331 -2.410 -0.342 -2.699 O3   BDI 15 
BDI HC61 1HC6 H 0 0 N N N 17.757 17.394 18.001 -1.708 0.822  2.658  HC61 BDI 16 
BDI HC62 2HC6 H 0 0 N N N 16.810 15.963 17.952 -0.235 1.820  2.694  HC62 BDI 17 
BDI HC71 1HC7 H 0 0 N N N 14.799 17.113 17.180 1.131  -0.208 3.099  HC71 BDI 18 
BDI HC72 2HC7 H 0 0 N N N 15.114 18.537 18.023 -0.342 -1.207 3.063  HC72 BDI 19 
BDI HC81 1HC8 H 0 0 N N N 17.195 19.034 16.436 -1.248 0.059  4.993  HC81 BDI 20 
BDI HC82 2HC8 H 0 0 N N N 16.896 17.588 15.591 0.224  1.058  5.029  HC82 BDI 21 
BDI HC91 1HC9 H 0 0 N N N 15.825 19.547 14.329 0.350  -0.773 6.695  HC91 BDI 22 
BDI HC92 2HC9 H 0 0 N N N 14.489 18.455 14.959 0.118  -1.969 5.398  HC92 BDI 23 
BDI HC93 3HC9 H 0 0 N N N 14.788 19.901 15.804 1.590  -0.970 5.434  HC93 BDI 24 
BDI HN2  HN2  H 0 1 N N N 18.418 17.505 20.224 -2.324 0.282  0.252  HN2  BDI 25 
BDI HN5  HN5  H 0 1 N N N 17.343 17.567 25.293 -0.639 -0.595 -4.359 HN5  BDI 26 
BDI HN4  HN4  H 0 1 N N N 14.829 16.999 25.148 1.663  -0.389 -3.978 HN4  BDI 27 
# 
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 
BDI N1 C1   DOUB Y N 1  
BDI N1 C3   SING Y N 2  
BDI C1 C6   SING N N 3  
BDI C1 N2   SING Y N 4  
BDI C6 C7   SING N N 5  
BDI C6 HC61 SING N N 6  
BDI C6 HC62 SING N N 7  
BDI C7 C8   SING N N 8  
BDI C7 HC71 SING N N 9  
BDI C7 HC72 SING N N 10 
BDI C8 C9   SING N N 11 
BDI C8 HC81 SING N N 12 
BDI C8 HC82 SING N N 13 
BDI C9 HC91 SING N N 14 
BDI C9 HC92 SING N N 15 
BDI C9 HC93 SING N N 16 
BDI N2 C2   SING Y N 17 
BDI N2 HN2  SING N N 18 
BDI C2 C4   SING Y N 19 
BDI C2 C3   DOUB Y N 20 
BDI C4 N5   SING Y N 21 
BDI C4 O3   DOUB N N 22 
BDI N5 N4   SING Y N 23 
BDI N5 HN5  SING N N 24 
BDI N4 C5   SING Y N 25 
BDI N4 HN4  SING N N 26 
BDI C5 O1   DOUB N N 27 
BDI C5 C3   SING Y N 28 
# 
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 
BDI SMILES           ACDLabs              10.04 O=C2c1nc(nc1C(=O)NN2)CCCC                                                                                      
BDI InChI            InChI                1.02b InChI=1/C9H12N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)(H,12,14)(H,13,15)/f/h10,12-13H 
BDI InChIKey         InChI                1.02b DQHJYYALMHIEAH-MSCSSKODCW                                                                                      
BDI SMILES_CANONICAL CACTVS               3.341 CCCCc1[nH]c2C(=O)NNC(=O)c2n1                                                                                   
BDI SMILES           CACTVS               3.341 CCCCc1[nH]c2C(=O)NNC(=O)c2n1                                                                                   
BDI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCc1[nH]c2c(n1)C(=O)NNC2=O                                                                                   
BDI SMILES           "OpenEye OEToolkits" 1.5.0 CCCCc1[nH]c2c(n1)C(=O)NNC2=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 
BDI "SYSTEMATIC NAME" ACDLabs              10.04 2-butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione 
BDI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione 
# 
