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                   2020-06-17
_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  Y  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  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"  
I1P  InChI             InChI                 1.03   "InChI=1S/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)"  
I1P  InChIKey          InChI                 1.03   BBZUBCUIVIEBCP-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
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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
I1P  "Create component"      2003-11-11  EBI   
I1P  "Modify aromatic_flag"  2011-06-04  RCSB  
I1P  "Modify descriptor"     2011-06-04  RCSB  
I1P  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     I1P
_pdbx_chem_comp_synonyms.name        "N-[3-(DIMETHYLAMINO)PROPYL]-4-[(4-IMIDAZO[1,2-B]PYRIDAZIN-3-YL-2-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
