data_IZZ
# 
_chem_comp.id                                    IZZ 
_chem_comp.name                                  (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-04 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                        311.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IZZ 
_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        3F2N 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
IZZ OAR  OAR  O 0 1 N N N -13.636 12.827 -8.922  3.854  -0.992 2.140  OAR  IZZ 1  
IZZ CAT  CAT  C 0 1 N N N -12.317 13.071 -9.284  2.670  -1.322 1.410  CAT  IZZ 2  
IZZ CAM  CAM  C 0 1 N N S -12.077 12.347 -10.658 2.808  -0.831 -0.032 CAM  IZZ 3  
IZZ CAO  CAO  C 0 1 N N N -10.642 12.614 -11.150 4.080  -1.414 -0.651 CAO  IZZ 4  
IZZ CAW  CAW  C 0 1 N N N -10.349 14.117 -11.152 3.968  -2.939 -0.704 CAW  IZZ 5  
IZZ CAV  CAV  C 0 1 N N N -9.624  11.829 -10.311 4.255  -0.866 -2.069 CAV  IZZ 6  
IZZ NAJ  NAJ  N 0 1 N N N -13.086 12.731 -11.661 2.885  0.632  -0.045 NAJ  IZZ 7  
IZZ CAG  CAG  C 0 1 Y N N -13.352 11.883 -12.703 1.719  1.391  -0.038 CAG  IZZ 8  
IZZ CAK  CAK  C 0 1 Y N N -14.559 11.914 -13.327 1.802  2.796  -0.050 CAK  IZZ 9  
IZZ CAI  CAI  C 0 1 Y N N -14.838 11.039 -14.383 0.667  3.546  -0.044 CAI  IZZ 10 
IZZ NAC  NAC  N 0 1 Y N N -12.445 10.964 -13.095 0.553  0.789  -0.027 NAC  IZZ 11 
IZZ NAA  NAA  N 0 1 Y N N -12.674 10.156 -14.054 -0.632 1.533  -0.020 NAA  IZZ 12 
IZZ CAD  CAD  C 0 1 Y N N -13.832 10.112 -14.727 -0.585 2.901  -0.026 CAD  IZZ 13 
IZZ NAE  NAE  N 0 1 Y N N -13.828 9.095  -15.601 -1.829 3.365  -0.017 NAE  IZZ 14 
IZZ CAF  CAF  C 0 1 Y N N -12.653 8.492  -15.540 -2.682 2.346  -0.001 CAF  IZZ 15 
IZZ CAB  CAB  C 0 1 Y N N -11.912 9.118  -14.576 -1.954 1.175  -0.009 CAB  IZZ 16 
IZZ CAH  CAH  C 0 1 Y N N -10.631 8.863  -14.095 -2.496 -0.200 -0.000 CAH  IZZ 17 
IZZ CAL  CAL  C 0 1 Y N N -10.184 7.532  -13.931 -3.872 -0.410 -0.094 CAL  IZZ 18 
IZZ CAQ  CAQ  C 0 1 Y N N -9.745  9.909  -13.751 -1.632 -1.293 0.097  CAQ  IZZ 19 
IZZ CAS  CAS  C 0 1 Y N N -8.461  9.662  -13.266 -2.141 -2.576 0.105  CAS  IZZ 20 
IZZ CAU  CAU  C 0 1 Y N N -8.027  8.333  -13.106 -3.505 -2.784 0.018  CAU  IZZ 21 
IZZ CAN  CAN  C 0 1 Y N N -8.898  7.274  -13.435 -4.373 -1.703 -0.085 CAN  IZZ 22 
IZZ NAP  NAP  N 0 1 N N N -8.479  5.952  -13.267 -5.750 -1.919 -0.179 NAP  IZZ 23 
IZZ HOAR HOAR H 0 0 N N N -13.700 12.771 -7.976  3.836  -1.275 3.065  HOAR IZZ 24 
IZZ HAT  HAT  H 0 1 N N N -12.143 14.152 -9.387  2.530  -2.403 1.414  HAT  IZZ 25 
IZZ HATA HATA H 0 0 N N N -11.624 12.695 -8.517  1.810  -0.842 1.877  HATA IZZ 26 
IZZ HAM  HAM  H 0 1 N N N -12.191 11.264 -10.506 1.942  -1.153 -0.610 HAM  IZZ 27 
IZZ HAO  HAO  H 0 1 N N N -10.550 12.258 -12.187 4.940  -1.133 -0.044 HAO  IZZ 28 
IZZ HAW  HAW  H 0 1 N N N -10.279 14.479 -10.116 3.140  -3.220 -1.355 HAW  IZZ 29 
IZZ HAWA HAWA H 0 0 N N N -9.397  14.304 -11.671 4.896  -3.358 -1.094 HAWA IZZ 30 
IZZ HAWB HAWB H 0 0 N N N -11.161 14.648 -11.671 3.789  -3.325 0.300  HAWB IZZ 31 
IZZ HAV  HAV  H 0 1 N N N -8.721  11.641 -10.910 4.334  0.221  -2.031 HAV  IZZ 32 
IZZ HAVA HAVA H 0 0 N N N -9.356  12.413 -9.418  5.161  -1.281 -2.510 HAVA IZZ 33 
IZZ HAVB HAVB H 0 0 N N N -10.065 10.870 -10.003 3.394  -1.146 -2.676 HAVB IZZ 34 
IZZ HNAJ HNAJ H 0 0 N N N -13.947 12.845 -11.165 3.750  1.072  -0.057 HNAJ IZZ 35 
IZZ HAK  HAK  H 0 1 N N N -15.310 12.620 -13.005 2.768  3.279  -0.063 HAK  IZZ 36 
IZZ HAI  HAI  H 0 1 N N N -15.780 11.072 -14.910 0.726  4.624  -0.053 HAI  IZZ 37 
IZZ HAF  HAF  H 0 1 N N N -12.335 7.655  -16.144 -3.759 2.422  0.010  HAF  IZZ 38 
IZZ HAL  HAL  H 0 1 N N N -10.836 6.710  -14.189 -4.545 0.431  -0.173 HAL  IZZ 39 
IZZ HAQ  HAQ  H 0 1 N N N -10.073 10.932 -13.867 -0.566 -1.134 0.165  HAQ  IZZ 40 
IZZ HAS  HAS  H 0 1 N N N -7.806  10.483 -13.016 -1.471 -3.420 0.179  HAS  IZZ 41 
IZZ HAU  HAU  H 0 1 N N N -7.034  8.126  -12.734 -3.897 -3.790 0.024  HAU  IZZ 42 
IZZ HNAP HNAP H 0 0 N N N -8.379  5.517  -14.162 -6.355 -1.165 -0.251 HNAP IZZ 43 
IZZ HNAA HNAA H 0 0 N N N -7.600  5.939  -12.790 -6.100 -2.824 -0.173 HNAA IZZ 44 
# 
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 
IZZ OAR CAT  SING N N 1  
IZZ CAT CAM  SING N N 2  
IZZ CAM CAO  SING N N 3  
IZZ CAM NAJ  SING N N 4  
IZZ CAO CAW  SING N N 5  
IZZ CAO CAV  SING N N 6  
IZZ NAJ CAG  SING N N 7  
IZZ CAG CAK  SING N N 8  
IZZ CAG NAC  DOUB N N 9  
IZZ CAK CAI  DOUB N N 10 
IZZ CAI CAD  SING N N 11 
IZZ NAC NAA  SING N N 12 
IZZ NAA CAD  SING N N 13 
IZZ NAA CAB  SING N N 14 
IZZ CAD NAE  DOUB N N 15 
IZZ NAE CAF  SING N N 16 
IZZ CAF CAB  DOUB N N 17 
IZZ CAB CAH  SING N N 18 
IZZ CAH CAL  DOUB N N 19 
IZZ CAH CAQ  SING Y N 20 
IZZ CAL CAN  SING Y N 21 
IZZ CAQ CAS  DOUB Y N 22 
IZZ CAS CAU  SING N N 23 
IZZ CAU CAN  DOUB Y N 24 
IZZ CAN NAP  SING N N 25 
IZZ OAR HOAR SING Y N 26 
IZZ CAT HAT  SING Y N 27 
IZZ CAT HATA SING Y N 28 
IZZ CAM HAM  SING Y N 29 
IZZ CAO HAO  SING Y N 30 
IZZ CAW HAW  SING Y N 31 
IZZ CAW HAWA SING N N 32 
IZZ CAW HAWB SING N N 33 
IZZ CAV HAV  SING Y N 34 
IZZ CAV HAVA SING Y N 35 
IZZ CAV HAVB SING Y N 36 
IZZ NAJ HNAJ SING N N 37 
IZZ CAK HAK  SING Y N 38 
IZZ CAI HAI  SING N N 39 
IZZ CAF HAF  SING Y N 40 
IZZ CAL HAL  SING N N 41 
IZZ CAQ HAQ  SING Y N 42 
IZZ CAS HAS  SING N N 43 
IZZ CAU HAU  SING N N 44 
IZZ NAP HNAP SING N N 45 
IZZ NAP HNAA SING N N 46 
# 
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 
IZZ SMILES           ACDLabs              10.04 n1cc(n2nc(ccc12)NC(C(C)C)CO)c3cccc(N)c3                                                                                                          
IZZ InChI            InChI                1.02b InChI=1/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1/f/h20H 
IZZ InChIKey         InChI                1.02b PUMVONFFLKPPIM-QIIRLMHIDZ                                                                                                                        
IZZ SMILES_CANONICAL CACTVS               3.341 CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3cccc(N)c3                                                                                                       
IZZ SMILES           CACTVS               3.341 CC(C)[CH](CO)Nc1ccc2ncc(n2n1)c3cccc(N)c3                                                                                                         
IZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3cccc(c3)N                                                                                                       
IZZ SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(CO)Nc1ccc2ncc(n2n1)c3cccc(c3)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 
IZZ "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol  
IZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-[[3-(3-aminophenyl)imidazo[2,1-f]pyridazin-6-yl]amino]-3-methyl-butan-1-ol 
# 
