data_RO2
#

_chem_comp.id                                   RO2
_chem_comp.name                                 "3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRIDIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAD
_chem_comp.formula                              "C24 H23 N7 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "META-OH(N) HOECHST"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_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                       425.486
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RO2
_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       302D
_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
RO2  C1    C1    C  0  1  Y  N  N   9.279  16.912  16.371  -2.140   0.150  -8.774  C1    RO2   1  
RO2  C3    C3    C  0  1  Y  N  N  10.180  17.869  15.870  -0.816   0.547  -8.650  C3    RO2   2  
RO2  O3    O3    O  0  1  N  N  N  11.384  17.979  16.489  -0.147   1.026  -9.732  O3    RO2   3  
RO2  C4    C4    C  0  1  Y  N  N   9.911  18.723  14.792  -0.178   0.460  -7.424  C4    RO2   4  
RO2  C2    C2    C  0  1  Y  N  N   8.657  18.654  14.237  -0.866  -0.037  -6.318  C2    RO2   5  
RO2  C6    C6    C  0  1  Y  N  N   7.730  17.690  14.678  -2.198  -0.433  -6.452  C6    RO2   6  
RO2  C5    C5    C  0  1  Y  N  N   8.039  16.818  15.746  -2.826  -0.337  -7.677  C5    RO2   7  
RO2  C7    C7    C  0  1  Y  N  N   8.331  19.600  13.266  -0.190  -0.138  -5.007  C7    RO2   8  
RO2  N1    N1    N  0  1  Y  N  N   9.275  20.047  12.368  -0.764   0.154  -3.800  N1    RO2   9  
RO2  C8    C8    C  0  1  Y  N  N   8.650  20.895  11.440   0.194  -0.068  -2.830  C8    RO2  10  
RO2  C9    C9    C  0  1  Y  N  N   7.329  20.963  11.853   1.348  -0.500  -3.512  C9    RO2  11  
RO2  N2    N2    N  0  1  Y  N  N   7.175  20.192  12.953   1.050  -0.522  -4.827  N2    RO2  12  
RO2  C10   C10   C  0  1  Y  N  N   6.387  21.732  11.156   2.506  -0.809  -2.786  C10   RO2  13  
RO2  C11   C11   C  0  1  Y  N  N   6.879  22.418  10.037   2.514  -0.690  -1.429  C11   RO2  14  
RO2  C12   C12   C  0  1  Y  N  N   8.207  22.359   9.638   1.369  -0.260  -0.746  C12   RO2  15  
RO2  C13   C13   C  0  1  Y  N  N   9.119  21.586  10.308   0.206   0.044  -1.451  C13   RO2  16  
RO2  C14   C14   C  0  1  Y  N  N   8.546  23.142   8.548   1.393  -0.136   0.725  C14   RO2  17  
RO2  N3    N3    N  0  1  Y  N  N   9.760  23.132   7.899   0.411  -0.475   1.528  N3    RO2  18  
RO2  C15   C15   C  0  1  Y  N  N   9.720  24.010   6.779   0.760  -0.231   2.807  C15   RO2  19  
RO2  C16   C16   C  0  1  Y  N  N   8.454  24.550   6.831   2.062   0.299   2.786  C16   RO2  20  
RO2  N4    N4    N  0  1  Y  N  N   7.825  24.016   7.873   2.440   0.350   1.458  N4    RO2  21  
RO2  C17   C17   C  0  1  Y  N  N   7.976  25.510   5.917   2.681   0.646   3.982  C17   RO2  22  
RO2  C18   C18   C  0  1  Y  N  N   8.888  25.892   4.921   1.985   0.455   5.161  C18   RO2  23  
RO2  C19   C19   C  0  1  Y  N  N  10.168  25.335   4.872   0.697  -0.076   5.117  C19   RO2  24  
RO2  N7    N7    N  0  1  Y  N  N  10.598  24.404   5.743   0.130  -0.403   3.970  N7    RO2  25  
RO2  N5    N5    N  0  1  N  N  N  11.031  25.768   3.880  -0.002  -0.269   6.304  N5    RO2  26  
RO2  C21   C21   C  0  1  N  N  N  10.810  27.016   3.151  -1.307  -0.832   5.938  C21   RO2  27  
RO2  C22   C22   C  0  1  N  N  N  12.009  27.491   2.359  -2.181  -0.958   7.186  C22   RO2  28  
RO2  N6    N6    N  0  1  N  N  N  12.252  26.565   1.277  -2.434   0.373   7.748  N6    RO2  29  
RO2  C23   C23   C  0  1  N  N  N  12.126  25.139   1.596  -1.129   0.936   8.114  C23   RO2  30  
RO2  C24   C24   C  0  1  N  N  N  11.783  24.768   3.097  -0.255   1.063   6.866  C24   RO2  31  
RO2  C25   C25   C  0  1  N  N  N  11.461  26.930   0.110  -3.173   0.169   9.002  C25   RO2  32  
RO2  H1    H1    H  0  1  N  N  N   9.535  16.259  17.222  -2.637   0.224  -9.730  H1    RO2  33  
RO2  HO3   HO3   H  0  1  N  N  N  11.992  18.625  16.150  -0.285   1.983  -9.745  HO3   RO2  34  
RO2  H4    H4    H  0  1  N  N  N  10.661  19.426  14.393   0.852   0.769  -7.327  H4    RO2  35  
RO2  H6    H6    H  0  1  N  N  N   6.748  17.616  14.180  -2.736  -0.816  -5.597  H6    RO2  36  
RO2  H5    H5    H  0  1  N  N  N   7.312  16.063  16.091  -3.856  -0.645  -7.779  H5    RO2  37  
RO2  HN1   HN1   H  0  1  N  N  N  10.263  19.794  12.386  -1.673   0.459  -3.653  HN1   RO2  38  
RO2  H10   H10   H  0  1  N  N  N   5.330  21.793  11.466   3.394  -1.141  -3.304  H10   RO2  39  
RO2  H11   H11   H  0  1  N  N  N   6.186  23.035   9.440   3.410  -0.928  -0.876  H11   RO2  40  
RO2  H13   H13   H  0  1  N  N  N  10.163  21.524   9.958  -0.678   0.370  -0.924  H13   RO2  41  
RO2  HN4   HN4   H  0  1  N  N  N   6.868  24.256   8.133   3.288   0.669   1.111  HN4   RO2  42  
RO2  H17   H17   H  0  1  N  N  N   6.959  25.932   5.977   3.680   1.056   3.989  H17   RO2  43  
RO2  H18   H18   H  0  1  N  N  N   8.594  26.640   4.166   2.435   0.714   6.107  H18   RO2  44  
RO2  H211  1H21  H  0  0  N  N  N   9.915  26.929   2.491  -1.165  -1.817   5.493  H211  RO2  45  
RO2  H212  2H21  H  0  0  N  N  N  10.457  27.815   3.843  -1.796  -0.176   5.217  H212  RO2  46  
RO2  H221  1H22  H  0  0  N  N  N  11.894  28.541   2.002  -1.670  -1.573   7.926  H221  RO2  47  
RO2  H222  2H22  H  0  0  N  N  N  12.909  27.642   2.999  -3.129  -1.426   6.919  H222  RO2  48  
RO2  H231  1H23  H  0  0  N  N  N  11.377  24.669   0.915  -1.271   1.921   8.559  H231  RO2  49  
RO2  H232  2H23  H  0  0  N  N  N  13.052  24.603   1.282  -0.640   0.281   8.835  H232  RO2  50  
RO2  H241  1H24  H  0  0  N  N  N  12.721  24.501   3.637   0.692   1.530   7.133  H241  RO2  51  
RO2  H242  2H24  H  0  0  N  N  N  11.244  23.792   3.124  -0.767   1.678   6.126  H242  RO2  52  
RO2  H253  3H25  H  0  0  N  N  N  11.648  26.215  -0.725  -2.571  -0.431   9.684  H253  RO2  53  
RO2  H252  2H25  H  0  0  N  N  N  10.375  27.010   0.352  -4.109  -0.347   8.792  H252  RO2  54  
RO2  H251  1H25  H  0  0  N  N  N  11.639  27.986  -0.199  -3.385   1.135   9.459  H251  RO2  55  
#   #
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
RO2  C1   C3    DOUB  Y  N   1  
RO2  C1   C5    SING  Y  N   2  
RO2  C1   H1    SING  N  N   3  
RO2  C3   O3    SING  N  N   4  
RO2  C3   C4    SING  Y  N   5  
RO2  O3   HO3   SING  N  N   6  
RO2  C4   C2    DOUB  Y  N   7  
RO2  C4   H4    SING  N  N   8  
RO2  C2   C6    SING  Y  N   9  
RO2  C2   C7    SING  Y  N  10  
RO2  C6   C5    DOUB  Y  N  11  
RO2  C6   H6    SING  N  N  12  
RO2  C5   H5    SING  N  N  13  
RO2  C7   N1    SING  Y  N  14  
RO2  C7   N2    DOUB  Y  N  15  
RO2  N1   C8    SING  Y  N  16  
RO2  N1   HN1   SING  N  N  17  
RO2  C8   C9    DOUB  Y  N  18  
RO2  C8   C13   SING  Y  N  19  
RO2  C9   N2    SING  Y  N  20  
RO2  C9   C10   SING  Y  N  21  
RO2  C10  C11   DOUB  Y  N  22  
RO2  C10  H10   SING  N  N  23  
RO2  C11  C12   SING  Y  N  24  
RO2  C11  H11   SING  N  N  25  
RO2  C12  C13   DOUB  Y  N  26  
RO2  C12  C14   SING  Y  N  27  
RO2  C13  H13   SING  N  N  28  
RO2  C14  N3    DOUB  Y  N  29  
RO2  C14  N4    SING  Y  N  30  
RO2  N3   C15   SING  Y  N  31  
RO2  C15  C16   SING  Y  N  32  
RO2  C15  N7    DOUB  Y  N  33  
RO2  C16  N4    SING  Y  N  34  
RO2  C16  C17   DOUB  Y  N  35  
RO2  N4   HN4   SING  N  N  36  
RO2  C17  C18   SING  Y  N  37  
RO2  C17  H17   SING  N  N  38  
RO2  C18  C19   DOUB  Y  N  39  
RO2  C18  H18   SING  N  N  40  
RO2  C19  N7    SING  Y  N  41  
RO2  C19  N5    SING  N  N  42  
RO2  N5   C21   SING  N  N  43  
RO2  N5   C24   SING  N  N  44  
RO2  C21  C22   SING  N  N  45  
RO2  C21  H211  SING  N  N  46  
RO2  C21  H212  SING  N  N  47  
RO2  C22  N6    SING  N  N  48  
RO2  C22  H221  SING  N  N  49  
RO2  C22  H222  SING  N  N  50  
RO2  N6   C23   SING  N  N  51  
RO2  N6   C25   SING  N  N  52  
RO2  C23  C24   SING  N  N  53  
RO2  C23  H231  SING  N  N  54  
RO2  C23  H232  SING  N  N  55  
RO2  C24  H241  SING  N  N  56  
RO2  C24  H242  SING  N  N  57  
RO2  C25  H253  SING  N  N  58  
RO2  C25  H252  SING  N  N  59  
RO2  C25  H251  SING  N  N  60  
#   #
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
RO2  SMILES            ACDLabs               10.04  "n2c(N1CCN(C)CC1)ccc3nc(nc23)c6ccc5nc(c4cccc(O)c4)nc5c6"  
RO2  SMILES_CANONICAL  CACTVS                3.341  "CN1CCN(CC1)c2ccc3[nH]c(nc3n2)c4ccc5nc([nH]c5c4)c6cccc(O)c6"  
RO2  SMILES            CACTVS                3.341  "CN1CCN(CC1)c2ccc3[nH]c(nc3n2)c4ccc5nc([nH]c5c4)c6cccc(O)c6"  
RO2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CN1CCN(CC1)c2ccc3c(n2)nc([nH]3)c4ccc5c(c4)[nH]c(n5)c6cccc(c6)O"  
RO2  SMILES            "OpenEye OEToolkits"  1.5.0  "CN1CCN(CC1)c2ccc3c(n2)nc([nH]3)c4ccc5c(c4)[nH]c(n5)c6cccc(c6)O"  
RO2  InChI             InChI                 1.03   "InChI=1S/C24H23N7O/c1-30-9-11-31(12-10-30)21-8-7-19-24(28-21)29-23(26-19)16-5-6-18-20(14-16)27-22(25-18)15-3-2-4-17(32)13-15/h2-8,13-14,32H,9-12H2,1H3,(H,25,27)(H,26,28,29)"  
RO2  InChIKey          InChI                 1.03   VDFACTPXXYZXTP-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
RO2  "SYSTEMATIC NAME"  ACDLabs               10.04  "3-{6-[5-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-benzimidazol-2-yl}phenol"  
RO2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "3-[6-[5-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-benzimidazol-2-yl]phenol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RO2  "Create component"      1999-07-08  RCSB  
RO2  "Modify aromatic_flag"  2011-06-04  RCSB  
RO2  "Modify descriptor"     2011-06-04  RCSB  
RO2  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     RO2
_pdbx_chem_comp_synonyms.name        "META-OH(N) HOECHST"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
