data_I1P
# 
_chem_comp.id                                    I1P 
_chem_comp.name                                  2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]- 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H24 N8 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N-[3-(DIMETHYLAMINO)PROPYL]-4-[(4-IMIDAZO[1,2-B]PYRIDAZIN-3-YL-2-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-11 
_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                         ? 
_chem_comp.formula_weight                        452.533 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I1P 
_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        1URW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
I1P C22  C22  C 0 1 Y N N 8.602  -11.835 11.702 -1.557 1.762  1.367  C22  I1P 1  
I1P C1   C1   C 0 1 Y N N 17.451 -5.804  13.389 2.458  -0.245 -8.473 C1   I1P 2  
I1P C2   C2   C 0 1 Y N N 16.705 -5.711  12.219 1.237  0.330  -8.657 C2   I1P 3  
I1P C7   C7   C 0 1 Y N N 13.906 -7.933  12.949 -0.296 0.153  -5.478 C7   I1P 4  
I1P C6   C6   C 0 1 Y N N 17.062 -6.574  14.479 2.822  -0.734 -7.214 C6   I1P 5  
I1P C3   C3   C 0 1 Y N N 15.394 -6.560  12.154 0.352  0.424  -7.568 C3   I1P 6  
I1P N5   N5   N 0 1 Y N N 15.946 -7.292  14.455 2.002  -0.649 -6.199 N5   I1P 7  
I1P C11  C11  C 0 1 Y N N 13.407 -8.997  15.156 0.204  -1.420 -3.604 C11  I1P 8  
I1P C10  C10  C 0 1 Y N N 13.136 -8.836  13.748 -0.336 -0.205 -4.049 C10  I1P 9  
I1P C9   C9   C 0 1 Y N N 13.596 -7.485  11.597 -1.295 0.775  -6.201 C9   I1P 10 
I1P C17  C17  C 0 1 Y N N 9.615  -10.891 12.037 -1.656 0.806  0.364  C17  I1P 11 
I1P C14  C14  C 0 1 Y N N 11.413 -10.407 13.951 -0.923 0.298  -1.875 C14  I1P 12 
I1P C13  C13  C 0 1 Y N N 12.590 -9.916  15.870 0.143  -1.712 -2.256 C13  I1P 13 
I1P N15  N15  N 0 1 Y N N 12.128 -9.563  13.189 -0.892 0.617  -3.158 N15  I1P 14 
I1P C18  C18  C 0 1 Y N N 9.837  -9.766  11.172 -1.907 -0.519 0.695  C18  I1P 15 
I1P C19  C19  C 0 1 Y N N 9.061  -9.584  10.016 -2.058 -0.882 2.019  C19  I1P 16 
I1P C20  C20  C 0 1 Y N N 8.055  -10.526 9.714  -1.960 0.071  3.015  C20  I1P 17 
I1P N4   N4   N 0 1 Y N N 15.146 -7.346  13.281 0.744  -0.059 -6.348 N4   I1P 18 
I1P N8   N8   N 0 1 Y N N 14.556 -6.599  11.075 -0.874 0.922  -7.450 N8   I1P 19 
I1P N13  N13  N 0 1 Y N N 11.609 -10.605 15.259 -0.419 -0.843 -1.429 N13  I1P 20 
I1P N16  N16  N 0 1 N N N 10.363 -11.109 13.254 -1.503 1.177  -0.974 N16  I1P 21 
I1P C21  C21  C 0 1 Y N N 7.817  -11.656 10.539 -1.715 1.393  2.688  C21  I1P 22 
I1P S23  S23  S 0 1 N N N 7.060  -10.282 8.309  -2.154 -0.395 4.702  S23  I1P 23 
I1P N24  N24  N 0 1 N N N 8.012  -9.477  7.096  -0.655 -0.796 5.281  N24  I1P 24 
I1P C25  C25  C 0 1 N N N 8.950  -10.407 6.428  0.421  0.197  5.276  C25  I1P 25 
I1P C26  C26  C 0 1 N N N 9.292  -9.920  5.014  1.692  -0.424 5.859  C26  I1P 26 
I1P C27  C27  C 0 1 N N N 8.042  -9.812  4.091  2.816  0.613  5.854  C27  I1P 27 
I1P N28  N28  N 0 1 N N N 8.274  -9.663  2.608  4.036  0.016  6.414  N28  I1P 28 
I1P C29  C29  C 0 1 N N N 8.627  -10.929 1.908  5.070  1.058  6.381  C29  I1P 29 
I1P C30  C30  C 0 1 N N N 9.270  -8.586  2.280  3.760  -0.259 7.830  C30  I1P 30 
I1P O31  O31  O 0 1 N N N 5.842  -9.340  8.693  -2.897 -1.606 4.685  O31  I1P 31 
I1P O32  O32  O 0 1 N N N 6.525  -11.665 7.757  -2.529 0.789  5.391  O32  I1P 32 
I1P H22  H22  H 0 1 N N N 8.429  -12.709 12.352 -1.361 2.793  1.113  H22  I1P 33 
I1P H1   H1   H 0 1 N N N 18.396 -5.240  13.455 3.147  -0.323 -9.302 H1   I1P 34 
I1P H2   H2   H 0 1 N N N 17.022 -5.070  11.379 0.952  0.708  -9.628 H2   I1P 35 
I1P H6   H6   H 0 1 N N N 17.694 -6.589  15.383 3.792  -1.189 -7.078 H6   I1P 36 
I1P H11  H11  H 0 1 N N N 14.212 -8.432  15.656 0.657  -2.111 -4.300 H11  I1P 37 
I1P H9   H9   H 0 1 N N N 12.700 -7.808  11.040 -2.254 1.087  -5.815 H9   I1P 38 
I1P H13  H13  H 0 1 N N N 12.764 -10.067 16.949 0.550  -2.639 -1.880 H13  I1P 39 
I1P H18  H18  H 0 1 N N N 10.627 -9.036  11.419 -1.984 -1.265 -0.082 H18  I1P 40 
I1P H19  H19  H 0 1 N N N 9.235  -8.719  9.355  -2.254 -1.912 2.276  H19  I1P 41 
I1P H16  H16  H 0 1 N N N 10.081 -11.963 13.735 -1.802 2.050  -1.273 H16  I1P 42 
I1P H21  H21  H 0 1 N N N 7.031  -12.384 10.277 -1.638 2.136  3.469  H21  I1P 43 
I1P H24  H24  H 0 1 N N N 7.933  -8.485  6.872  -0.489 -1.688 5.622  H24  I1P 44 
I1P H251 1H25 H 0 0 N N N 8.559  -11.451 6.420  0.126  1.055  5.881  H251 I1P 45 
I1P H252 2H25 H 0 0 N N N 9.868  -10.575 7.039  0.611  0.522  4.253  H252 I1P 46 
I1P H261 1H26 H 0 0 N N N 10.076 -10.563 4.550  1.986  -1.282 5.254  H261 I1P 47 
I1P H262 2H26 H 0 0 N N N 9.847  -8.953  5.049  1.501  -0.749 6.882  H262 I1P 48 
I1P H271 1H27 H 0 0 N N N 7.394  -8.977  4.447  2.521  1.470  6.459  H271 I1P 49 
I1P H272 2H27 H 0 0 N N N 7.376  -10.687 4.272  3.006  0.938  4.831  H272 I1P 50 
I1P H291 1H29 H 0 0 N N N 8.799  -10.819 0.812  6.000  0.661  6.788  H291 I1P 51 
I1P H292 2H29 H 0 0 N N N 7.855  -11.709 2.104  5.231  1.377  5.351  H292 I1P 52 
I1P H293 3H29 H 0 0 N N N 9.510  -11.408 2.393  4.746  1.910  6.978  H293 I1P 53 
I1P H301 1H30 H 0 0 N N N 9.441  -8.476  1.184  2.994  -1.031 7.907  H301 I1P 54 
I1P H302 2H30 H 0 0 N N N 10.231 -8.753  2.820  4.672  -0.602 8.318  H302 I1P 55 
I1P H303 3H30 H 0 0 N N N 8.972  -7.614  2.737  3.408  0.650  8.316  H303 I1P 56 
# 
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 
I1P C22 C17  DOUB Y N 1  
I1P C22 C21  SING Y N 2  
I1P C22 H22  SING N N 3  
I1P C1  C2   DOUB Y N 4  
I1P C1  C6   SING Y N 5  
I1P C1  H1   SING N N 6  
I1P C2  C3   SING Y N 7  
I1P C2  H2   SING N N 8  
I1P C7  C10  SING N N 9  
I1P C7  C9   DOUB Y N 10 
I1P C7  N4   SING Y N 11 
I1P C6  N5   DOUB Y N 12 
I1P C6  H6   SING N N 13 
I1P C3  N4   SING Y N 14 
I1P C3  N8   DOUB Y N 15 
I1P N5  N4   SING Y N 16 
I1P C11 C10  DOUB Y N 17 
I1P C11 C13  SING Y N 18 
I1P C11 H11  SING N N 19 
I1P C10 N15  SING Y N 20 
I1P C9  N8   SING Y N 21 
I1P C9  H9   SING N N 22 
I1P C17 C18  SING Y N 23 
I1P C17 N16  SING N N 24 
I1P C14 N15  DOUB Y N 25 
I1P C14 N13  SING Y N 26 
I1P C14 N16  SING N N 27 
I1P C13 N13  DOUB Y N 28 
I1P C13 H13  SING N N 29 
I1P C18 C19  DOUB Y N 30 
I1P C18 H18  SING N N 31 
I1P C19 C20  SING Y N 32 
I1P C19 H19  SING N N 33 
I1P C20 C21  DOUB Y N 34 
I1P C20 S23  SING N N 35 
I1P N16 H16  SING N N 36 
I1P C21 H21  SING N N 37 
I1P S23 N24  SING N N 38 
I1P S23 O31  DOUB N N 39 
I1P S23 O32  DOUB N N 40 
I1P N24 C25  SING N N 41 
I1P N24 H24  SING N N 42 
I1P C25 C26  SING N N 43 
I1P C25 H251 SING N N 44 
I1P C25 H252 SING N N 45 
I1P C26 C27  SING N N 46 
I1P C26 H261 SING N N 47 
I1P C26 H262 SING N N 48 
I1P C27 N28  SING N N 49 
I1P C27 H271 SING N N 50 
I1P C27 H272 SING N N 51 
I1P N28 C29  SING N N 52 
I1P N28 C30  SING N N 53 
I1P C29 H291 SING N N 54 
I1P C29 H292 SING N N 55 
I1P C29 H293 SING N N 56 
I1P C30 H301 SING N N 57 
I1P C30 H302 SING N N 58 
I1P C30 H303 SING N N 59 
# 
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 
I1P SMILES           ACDLabs              10.04 O=S(=O)(NCCCN(C)C)c1ccc(cc1)Nc2nccc(n2)c3cnc4cccnn34                                                                                                                          
I1P InChI            InChI                1.02b InChI=1/C21H24N8O2S/c1-28(2)14-4-12-25-32(30,31)17-8-6-16(7-9-17)26-21-22-13-10-18(27-21)19-15-23-20-5-3-11-24-29(19)20/h3,5-11,13,15,25H,4,12,14H2,1-2H3,(H,22,26,27)/f/h26H 
I1P InChIKey         InChI                1.02b BBZUBCUIVIEBCP-HXTKINSTCR                                                                                                                                                     
I1P SMILES_CANONICAL CACTVS               3.341 CN(C)CCCN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1                                                                                                                        
I1P SMILES           CACTVS               3.341 CN(C)CCCN[S](=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1                                                                                                                        
I1P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)CCCNS(=O)(=O)c1ccc(cc1)Nc2nccc(n2)c3cnc4n3nccc4                                                                                                                          
I1P SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)CCCNS(=O)(=O)c1ccc(cc1)Nc2nccc(n2)c3cnc4n3nccc4                                                                                                                          
# 
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 
I1P "SYSTEMATIC NAME" ACDLabs              10.04 N-[3-(dimethylamino)propyl]-4-[(4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide 
I1P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(3-dimethylaminopropyl)-4-[(4-imidazo[2,3-f]pyridazin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide   
# 
