data_IHJ
#

_chem_comp.id                                   IHJ
_chem_comp.name                                 "9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H32 N8 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        NVP-ABJ688
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2004-08-18
_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                       460.575
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    IHJ
_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       1U9X
_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
IHJ  N01   N01   N  0  1  Y  N  N  63.229  13.497   -7.764    4.762   1.641  -0.035  N01   IHJ   1  
IHJ  C02   C02   C  0  1  Y  N  N  62.639  12.306   -8.104    3.681   2.400  -0.368  C02   IHJ   2  
IHJ  N03   N03   N  0  1  Y  N  N  61.413  12.170   -7.596    2.619   1.651  -0.450  N03   IHJ   3  
IHJ  C05   C05   C  0  1  Y  N  N  61.204  15.795   -5.625    4.200  -1.929   0.440  C05   IHJ   4  
IHJ  N06   N06   N  0  1  Y  N  N  62.316  15.429   -6.343    4.909  -0.810   0.394  N06   IHJ   5  
IHJ  C07   C07   C  0  1  Y  N  N  62.268  14.179   -6.961    4.329   0.344   0.094  C07   IHJ   6  
IHJ  C08   C08   C  0  1  Y  N  N  61.210  13.348   -6.888    2.949   0.367  -0.182  C08   IHJ   7  
IHJ  C09   C09   C  0  1  Y  N  N  60.131  13.744   -6.163    2.235  -0.844  -0.116  C09   IHJ   8  
IHJ  N10   N10   N  0  1  Y  N  N  60.128  14.981   -5.525    2.894  -1.952   0.193  N10   IHJ   9  
IHJ  N11   N11   N  0  1  N  N  N  59.083  12.821   -6.138    0.874  -0.878  -0.372  N11   IHJ  10  
IHJ  N13   N13   N  0  1  N  N  N  62.108  17.894   -5.003    5.391  -4.127   1.028  N13   IHJ  11  
IHJ  C16   C16   C  0  1  N  N  N  64.549  14.027   -8.115    6.134   2.120   0.151  C16   IHJ  12  
IHJ  C17   C17   C  0  1  N  N  N  64.645  14.446   -9.575    6.647   2.767  -1.147  C17   IHJ  13  
IHJ  C18   C18   C  0  1  N  N  N  66.141  14.386   -9.838    6.975   4.235  -0.808  C18   IHJ  14  
IHJ  C19   C19   C  0  1  N  N  N  66.532  13.067   -9.181    7.226   4.225   0.720  C19   IHJ  15  
IHJ  C20   C20   C  0  1  N  N  N  65.693  13.021   -7.895    6.168   3.218   1.234  C20   IHJ  16  
IHJ  C30   C30   C  0  1  Y  N  N  57.945  12.849   -5.317    0.205  -2.106  -0.436  C30   IHJ  17  
IHJ  C31   C31   C  0  1  Y  N  N  57.136  14.034   -5.166    0.919  -3.278  -0.634  C31   IHJ  18  
IHJ  C32   C32   C  0  1  Y  N  N  55.982  14.020   -4.321    0.256  -4.489  -0.697  C32   IHJ  19  
IHJ  C33   C33   C  0  1  Y  N  N  55.621  12.828   -3.620   -1.119  -4.536  -0.558  C33   IHJ  20  
IHJ  C34   C34   C  0  1  Y  N  N  56.415  11.650   -3.763   -1.837  -3.372  -0.354  C34   IHJ  21  
IHJ  C35   C35   C  0  1  Y  N  N  57.587  11.644   -4.611   -1.180  -2.155  -0.290  C35   IHJ  22  
IHJ  O40   O40   O  0  1  N  N  N  58.399  10.537   -4.791   -1.885  -1.009  -0.091  O40   IHJ  23  
IHJ  C41   C41   C  0  1  N  N  N  58.822   9.740   -3.666   -3.260  -1.383   0.013  C41   IHJ  24  
IHJ  C42   C42   C  0  1  N  N  N  59.639   8.561   -4.195   -4.114  -0.134   0.239  C42   IHJ  25  
IHJ  C43   C43   C  0  1  N  N  N  60.889   9.009   -4.968   -5.586  -0.534   0.350  C43   IHJ  26  
IHJ  N51   N51   N  0  1  N  N  N  61.665   7.854   -5.476   -6.405   0.665   0.567  N51   IHJ  27  
IHJ  C52   C52   C  0  1  N  N  N  61.712   7.702   -6.965   -6.502   1.350  -0.728  C52   IHJ  28  
IHJ  C53   C53   C  0  1  N  N  N  62.373   6.364   -7.370   -7.445   2.548  -0.606  C53   IHJ  29  
IHJ  N54   N54   N  0  1  N  N  N  63.749   6.276   -6.788   -8.795   2.082  -0.269  N54   IHJ  30  
IHJ  C55   C55   C  0  1  N  N  N  63.725   6.416   -5.294   -8.698   1.397   1.026  C55   IHJ  31  
IHJ  C56   C56   C  0  1  N  N  N  63.052   7.754   -4.896   -7.755   0.199   0.905  C56   IHJ  32  
IHJ  C61   C61   C  0  1  N  N  N  64.385   4.988   -7.169   -9.614   3.282  -0.051  C61   IHJ  33  
IHJ  C12   C12   C  0  1  N  N  N  61.141  17.094   -4.938    4.864  -3.154   0.768  C12   IHJ  34  
IHJ  H02   H02   H  0  1  N  N  N  63.108  11.527   -8.729    3.702   3.466  -0.538  H02   IHJ  35  
IHJ  H11   H11   H  0  1  N  N  N  59.515  11.909   -5.987    0.385  -0.051  -0.507  H11   IHJ  36  
IHJ  H16   H16   H  0  1  N  N  N  64.660  14.902   -7.433    6.783   1.292   0.438  H16   IHJ  37  
IHJ  H171  1H17  H  0  0  N  N  N  64.021  13.844  -10.277    7.546   2.253  -1.490  H171  IHJ  38  
IHJ  H172  2H17  H  0  0  N  N  N  64.166  15.424   -9.814    5.876   2.724  -1.916  H172  IHJ  39  
IHJ  H181  1H18  H  0  0  N  N  N  66.434  14.483  -10.909    7.870   4.559  -1.339  H181  IHJ  40  
IHJ  H182  2H18  H  0  0  N  N  N  66.716  15.274   -9.488    6.131   4.881  -1.052  H182  IHJ  41  
IHJ  H191  1H19  H  0  0  N  N  N  66.408  12.175   -9.838    8.234   3.875   0.944  H191  IHJ  42  
IHJ  H192  2H19  H  0  0  N  N  N  67.628  12.946   -9.015    7.057   5.214   1.146  H192  IHJ  43  
IHJ  H201  1H20  H  0  0  N  N  N  66.283  13.208   -6.967    5.193   3.699   1.320  H201  IHJ  44  
IHJ  H202  2H20  H  0  0  N  N  N  65.344  11.997   -7.623    6.473   2.799   2.193  H202  IHJ  45  
IHJ  H31   H31   H  0  1  N  N  N  57.402  14.960   -5.702    1.993  -3.245  -0.744  H31   IHJ  46  
IHJ  H32   H32   H  0  1  N  N  N  55.369  14.930   -4.209    0.813  -5.401  -0.856  H32   IHJ  47  
IHJ  H33   H33   H  0  1  N  N  N  54.730  12.817   -2.969   -1.633  -5.485  -0.607  H33   IHJ  48  
IHJ  H34   H34   H  0  1  N  N  N  56.121  10.739   -3.215   -2.911  -3.413  -0.245  H34   IHJ  49  
IHJ  H411  1H41  H  0  0  N  N  N  59.372  10.335   -2.900   -3.389  -2.068   0.852  H411  IHJ  50  
IHJ  H412  2H41  H  0  0  N  N  N  57.970   9.418   -3.022   -3.573  -1.875  -0.908  H412  IHJ  51  
IHJ  H421  1H42  H  0  0  N  N  N  59.907   7.857   -3.372   -3.985   0.551  -0.600  H421  IHJ  52  
IHJ  H422  2H42  H  0  0  N  N  N  59.007   7.881   -4.813   -3.801   0.358   1.160  H422  IHJ  53  
IHJ  H431  1H43  H  0  0  N  N  N  60.626   9.714   -5.790   -5.714  -1.219   1.189  H431  IHJ  54  
IHJ  H432  2H43  H  0  0  N  N  N  61.525   9.686   -4.352   -5.899  -1.026  -0.571  H432  IHJ  55  
IHJ  H521  1H52  H  0  0  N  N  N  60.700   7.813   -7.420   -5.514   1.696  -1.030  H521  IHJ  56  
IHJ  H522  2H52  H  0  0  N  N  N  62.214   8.571   -7.450   -6.889   0.658  -1.476  H522  IHJ  57  
IHJ  H531  1H53  H  0  0  N  N  N  61.744   5.486   -7.091   -7.473   3.085  -1.555  H531  IHJ  58  
IHJ  H532  2H53  H  0  0  N  N  N  62.376   6.217   -8.475   -7.085   3.215   0.177  H532  IHJ  59  
IHJ  H551  1H55  H  0  0  N  N  N  63.239   5.541   -4.800   -8.311   2.089   1.774  H551  IHJ  60  
IHJ  H552  2H55  H  0  0  N  N  N  64.741   6.311   -4.848   -9.686   1.052   1.329  H552  IHJ  61  
IHJ  H561  1H56  H  0  0  N  N  N  63.680   8.630   -5.178   -7.727  -0.338   1.853  H561  IHJ  62  
IHJ  H562  2H56  H  0  0  N  N  N  63.047   7.899   -3.790   -8.115  -0.468   0.122  H562  IHJ  63  
IHJ  H611  1H61  H  0  0  N  N  N  65.410   4.922   -6.735   -9.134   3.920   0.690  H611  IHJ  64  
IHJ  H612  2H61  H  0  0  N  N  N  63.755   4.112   -6.885   -9.716   3.827  -0.990  H612  IHJ  65  
IHJ  H613  3H61  H  0  0  N  N  N  64.389   4.835   -8.273  -10.601   2.988   0.307  H613  IHJ  66  
#   #
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
IHJ  N01  C02   SING  Y  N   1  
IHJ  N01  C07   SING  Y  N   2  
IHJ  N01  C16   SING  N  N   3  
IHJ  C02  N03   DOUB  Y  N   4  
IHJ  C02  H02   SING  N  N   5  
IHJ  N03  C08   SING  Y  N   6  
IHJ  C05  N06   DOUB  Y  N   7  
IHJ  C05  N10   SING  Y  N   8  
IHJ  C05  C12   SING  N  N   9  
IHJ  N06  C07   SING  Y  N  10  
IHJ  C07  C08   DOUB  Y  N  11  
IHJ  C08  C09   SING  Y  N  12  
IHJ  C09  N10   DOUB  Y  N  13  
IHJ  C09  N11   SING  N  N  14  
IHJ  N11  C30   SING  N  N  15  
IHJ  N11  H11   SING  N  N  16  
IHJ  N13  C12   TRIP  N  N  17  
IHJ  C16  C17   SING  N  N  18  
IHJ  C16  C20   SING  N  N  19  
IHJ  C16  H16   SING  N  N  20  
IHJ  C17  C18   SING  N  N  21  
IHJ  C17  H171  SING  N  N  22  
IHJ  C17  H172  SING  N  N  23  
IHJ  C18  C19   SING  N  N  24  
IHJ  C18  H181  SING  N  N  25  
IHJ  C18  H182  SING  N  N  26  
IHJ  C19  C20   SING  N  N  27  
IHJ  C19  H191  SING  N  N  28  
IHJ  C19  H192  SING  N  N  29  
IHJ  C20  H201  SING  N  N  30  
IHJ  C20  H202  SING  N  N  31  
IHJ  C30  C31   DOUB  Y  N  32  
IHJ  C30  C35   SING  Y  N  33  
IHJ  C31  C32   SING  Y  N  34  
IHJ  C31  H31   SING  N  N  35  
IHJ  C32  C33   DOUB  Y  N  36  
IHJ  C32  H32   SING  N  N  37  
IHJ  C33  C34   SING  Y  N  38  
IHJ  C33  H33   SING  N  N  39  
IHJ  C34  C35   DOUB  Y  N  40  
IHJ  C34  H34   SING  N  N  41  
IHJ  C35  O40   SING  N  N  42  
IHJ  O40  C41   SING  N  N  43  
IHJ  C41  C42   SING  N  N  44  
IHJ  C41  H411  SING  N  N  45  
IHJ  C41  H412  SING  N  N  46  
IHJ  C42  C43   SING  N  N  47  
IHJ  C42  H421  SING  N  N  48  
IHJ  C42  H422  SING  N  N  49  
IHJ  C43  N51   SING  N  N  50  
IHJ  C43  H431  SING  N  N  51  
IHJ  C43  H432  SING  N  N  52  
IHJ  N51  C52   SING  N  N  53  
IHJ  N51  C56   SING  N  N  54  
IHJ  C52  C53   SING  N  N  55  
IHJ  C52  H521  SING  N  N  56  
IHJ  C52  H522  SING  N  N  57  
IHJ  C53  N54   SING  N  N  58  
IHJ  C53  H531  SING  N  N  59  
IHJ  C53  H532  SING  N  N  60  
IHJ  N54  C55   SING  N  N  61  
IHJ  N54  C61   SING  N  N  62  
IHJ  C55  C56   SING  N  N  63  
IHJ  C55  H551  SING  N  N  64  
IHJ  C55  H552  SING  N  N  65  
IHJ  C56  H561  SING  N  N  66  
IHJ  C56  H562  SING  N  N  67  
IHJ  C61  H611  SING  N  N  68  
IHJ  C61  H612  SING  N  N  69  
IHJ  C61  H613  SING  N  N  70  
#   #
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
IHJ  SMILES            ACDLabs               10.04  "N#Cc3nc1c(ncn1C2CCCC2)c(n3)Nc5ccccc5OCCCN4CCN(CC4)C"  
IHJ  SMILES_CANONICAL  CACTVS                3.341  "CN1CCN(CCCOc2ccccc2Nc3nc(nc4n(cnc34)C5CCCC5)C#N)CC1"  
IHJ  SMILES            CACTVS                3.341  "CN1CCN(CCCOc2ccccc2Nc3nc(nc4n(cnc34)C5CCCC5)C#N)CC1"  
IHJ  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CN1CCN(CC1)CCCOc2ccccc2Nc3c4c(nc(n3)C#N)n(cn4)C5CCCC5"  
IHJ  SMILES            "OpenEye OEToolkits"  1.5.0  "CN1CCN(CC1)CCCOc2ccccc2Nc3c4c(nc(n3)C#N)n(cn4)C5CCCC5"  
IHJ  InChI             InChI                 1.03   "InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)"  
IHJ  InChIKey          InChI                 1.03   VWGLHPDSAYQVRM-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
IHJ  "SYSTEMATIC NAME"  ACDLabs               10.04  "9-cyclopentyl-6-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile"  
IHJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "9-cyclopentyl-6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]amino]purine-2-carbonitrile"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
IHJ  "Create component"   2004-08-18  RCSB  
IHJ  "Modify descriptor"  2011-06-04  RCSB  
IHJ  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     IHJ
_pdbx_chem_comp_synonyms.name        NVP-ABJ688
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
