data_909
#

_chem_comp.id                                   909
_chem_comp.name                                 "N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H30 N6 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-04-06
_chem_comp.pdbx_modified_date                   2022-04-01
_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                       470.566
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    909
_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       7EIL
_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
909  C1   C1   C  0  1  Y  N  N   4.799   9.021  -0.059  -2.110  -1.112  -0.526  C1   909   1  
909  C11  C2   C  0  1  N  N  N   1.113   5.928  -3.143  -7.610  -0.878  -0.812  C11  909   2  
909  C12  C3   C  0  1  N  N  N   1.774   7.268  -3.450  -6.091  -1.020  -0.684  C12  909   3  
909  C13  C4   C  0  1  N  N  N  -0.689   4.801  -2.049  -7.936  -1.064   1.581  C13  909   4  
909  C15  C5   C  0  1  Y  N  N   7.565   7.078  -0.858   0.241   1.533  -0.113  C15  909   5  
909  C17  C6   C  0  1  Y  N  N   8.961   6.586  -0.886   1.572   2.139   0.014  C17  909   6  
909  C18  C7   C  0  1  Y  N  N  10.118   7.154  -0.150   2.779   1.461  -0.015  C18  909   7  
909  C19  C8   C  0  1  Y  N  N  11.182   6.247  -0.661   3.820   2.488   0.149  C19  909   8  
909  C2   C9   C  0  1  Y  N  N   5.832   8.196  -0.454  -1.330   0.038  -0.356  C2   909   9  
909  C20  C10  C  0  1  Y  N  N  10.544   5.289  -1.628   3.156   3.695   0.264  C20  909  10  
909  C22  C11  C  0  1  N  N  N  11.198   4.184  -2.409   3.812   5.040   0.449  C22  909  11  
909  C23  C12  C  0  1  N  N  N  12.647   6.249  -0.328   5.268   2.274   0.184  C23  909  12  
909  C24  C13  C  0  1  N  N  N  13.261   7.470   0.296   6.072   2.353  -1.087  C24  909  13  
909  C25  C14  C  0  1  Y  N  N  10.186   8.279   0.836   2.980   0.004  -0.178  C25  909  14  
909  C26  C15  C  0  1  Y  N  N   9.905   9.587   0.452   3.529  -0.747   0.863  C26  909  15  
909  C27  C16  C  0  1  Y  N  N   9.982  10.615   1.386   3.715  -2.103   0.708  C27  909  16  
909  C28  C17  C  0  1  Y  N  N  10.333  10.353   2.705   3.356  -2.724  -0.483  C28  909  17  
909  C29  C18  C  0  1  Y  N  N  10.631   9.048   3.083   2.809  -1.979  -1.521  C29  909  18  
909  C3   C19  C  0  1  Y  N  N   5.540   7.185  -1.497  -1.960   1.290  -0.234  C3   909  19  
909  C30  C20  C  0  1  Y  N  N  10.549   8.015   2.155   2.615  -0.623  -1.370  C30  909  20  
909  C32  C21  C  0  1  N  N  N   9.959  11.409   4.832   3.414  -4.922   0.424  C32  909  21  
909  C34  C22  C  0  1  N  N  N  10.175  12.718   5.543   3.735  -6.388   0.286  C34  909  22  
909  C4   C23  C  0  1  Y  N  N   4.261   7.088  -2.025  -3.343   1.376  -0.283  C4   909  23  
909  C5   C24  C  0  1  Y  N  N   3.261   7.946  -1.585  -4.097   0.226  -0.451  C5   909  24  
909  C6   C25  C  0  1  Y  N  N   3.523   8.898  -0.603  -3.470  -1.013  -0.577  C6   909  25  
909  C8   C26  C  0  1  N  N  N   0.806   8.184  -1.350  -6.023   0.961   0.704  C8   909  26  
909  C9   C27  C  0  1  N  N  N   0.167   6.824  -1.091  -7.541   1.104   0.577  C9   909  27  
909  N10  N1   N  0  1  N  N  N  -0.114   6.120  -2.354  -8.141  -0.225   0.393  N10  909  28  
909  N14  N2   N  0  1  Y  N  N   6.688   6.527  -1.713  -0.948   2.219  -0.082  N14  909  29  
909  N16  N3   N  0  1  Y  N  N   7.129   8.087  -0.106   0.006   0.250  -0.275  N16  909  30  
909  N21  N4   N  0  1  Y  N  N   9.231   5.571  -1.708   1.834   3.479   0.178  N21  909  31  
909  N31  N5   N  0  1  N  N  N  10.410  11.394   3.576   3.547  -4.101  -0.637  N31  909  32  
909  N7   N6   N  0  1  N  N  N   1.976   7.821  -2.125  -5.491   0.308  -0.500  N7   909  33  
909  O33  O1   O  0  1  N  N  N   9.419  10.459   5.383   3.036  -4.482   1.489  O33  909  34  
909  O35  O2   O  0  1  N  N  N  13.343   5.287  -0.600   5.820   2.033   1.238  O35  909  35  
909  H1   H1   H  0  1  N  N  N   4.984   9.779   0.688  -1.634  -2.077  -0.620  H1   909  36  
909  H2   H2   H  0  1  N  N  N   0.859   5.426  -4.088  -7.846  -0.273  -1.687  H2   909  37  
909  H3   H3   H  0  1  N  N  N   1.815   5.302  -2.572  -8.060  -1.865  -0.919  H3   909  38  
909  H4   H4   H  0  1  N  N  N   2.731   7.130  -3.975  -5.856  -1.648   0.176  H4   909  39  
909  H5   H5   H  0  1  N  N  N   1.114   7.909  -4.053  -5.692  -1.478  -1.589  H5   909  40  
909  H6   H6   H  0  1  N  N  N  -1.608   4.929  -1.459  -6.869  -1.241   1.721  H6   909  41  
909  H7   H7   H  0  1  N  N  N  -0.926   4.278  -2.988  -8.338  -0.558   2.458  H7   909  42  
909  H8   H8   H  0  1  N  N  N   0.037   4.209  -1.473  -8.447  -2.018   1.446  H8   909  43  
909  H9   H9   H  0  1  N  N  N  11.546   4.575  -3.377   4.068   5.457  -0.525  H9   909  44  
909  H10  H10  H  0  1  N  N  N  12.055   3.792  -1.842   3.124   5.711   0.963  H10  909  45  
909  H11  H11  H  0  1  N  N  N  10.471   3.376  -2.580   4.718   4.923   1.044  H11  909  46  
909  H12  H12  H  0  1  N  N  N  14.341   7.310   0.430   6.476   3.360  -1.200  H12  909  47  
909  H13  H13  H  0  1  N  N  N  13.098   8.338  -0.360   6.892   1.636  -1.044  H13  909  48  
909  H14  H14  H  0  1  N  N  N  12.794   7.656   1.274   5.431   2.122  -1.938  H14  909  49  
909  H15  H15  H  0  1  N  N  N   9.628   9.803  -0.569   3.809  -0.265   1.788  H15  909  50  
909  H16  H16  H  0  1  N  N  N   9.766  11.629   1.083   4.140  -2.685   1.513  H16  909  51  
909  H17  H17  H  0  1  N  N  N  10.927   8.836   4.100   2.532  -2.465  -2.445  H17  909  52  
909  H18  H18  H  0  1  N  N  N  10.768   7.002   2.459   2.185  -0.046  -2.175  H18  909  53  
909  H19  H19  H  0  1  N  N  N   9.782  12.648   6.568   3.569  -6.888   1.241  H19  909  54  
909  H20  H20  H  0  1  N  N  N  11.251  12.943   5.578   3.090  -6.832  -0.473  H20  909  55  
909  H21  H21  H  0  1  N  N  N   9.650  13.520   5.003   4.778  -6.506  -0.009  H21  909  56  
909  H22  H22  H  0  1  N  N  N   4.043   6.345  -2.778  -3.831   2.335  -0.186  H22  909  57  
909  H23  H23  H  0  1  N  N  N   2.730   9.546  -0.260  -4.067  -1.903  -0.708  H23  909  58  
909  H24  H24  H  0  1  N  N  N   1.087   8.680  -0.409  -5.573   1.948   0.812  H24  909  59  
909  H25  H25  H  0  1  N  N  N   0.134   8.839  -1.923  -5.787   0.357   1.580  H25  909  60  
909  H26  H26  H  0  1  N  N  N  -0.776   6.969  -0.543  -7.941   1.561   1.481  H26  909  61  
909  H27  H27  H  0  1  N  N  N   0.853   6.214  -0.485  -7.777   1.731  -0.283  H27  909  62  
909  H29  H29  H  0  1  N  N  N   6.855   5.789  -2.367  -1.057   3.177   0.028  H29  909  63  
909  H31  H31  H  0  1  N  N  N   8.567   5.098  -2.288   1.157   4.171   0.230  H31  909  64  
909  H32  H32  H  0  1  N  N  N  10.847  12.230   3.243   3.774  -4.465  -1.507  H32  909  65  
#   #
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
909  C12  C11  SING  N  N   1  
909  C12  N7   SING  N  N   2  
909  C11  N10  SING  N  N   3  
909  C22  C20  SING  N  N   4  
909  N10  C13  SING  N  N   5  
909  N10  C9   SING  N  N   6  
909  N7   C5   SING  N  N   7  
909  N7   C8   SING  N  N   8  
909  C4   C5   DOUB  Y  N   9  
909  C4   C3   SING  Y  N  10  
909  N14  C3   SING  Y  N  11  
909  N14  C15  SING  Y  N  12  
909  N21  C20  SING  Y  N  13  
909  N21  C17  SING  Y  N  14  
909  C20  C19  DOUB  Y  N  15  
909  C5   C6   SING  Y  N  16  
909  C3   C2   DOUB  Y  N  17  
909  C8   C9   SING  N  N  18  
909  C17  C15  SING  N  N  19  
909  C17  C18  DOUB  Y  N  20  
909  C15  N16  DOUB  Y  N  21  
909  C19  C23  SING  N  N  22  
909  C19  C18  SING  Y  N  23  
909  C6   C1   DOUB  Y  N  24  
909  O35  C23  DOUB  N  N  25  
909  C2   N16  SING  Y  N  26  
909  C2   C1   SING  Y  N  27  
909  C23  C24  SING  N  N  28  
909  C18  C25  SING  N  N  29  
909  C26  C25  DOUB  Y  N  30  
909  C26  C27  SING  Y  N  31  
909  C25  C30  SING  Y  N  32  
909  C27  C28  DOUB  Y  N  33  
909  C30  C29  DOUB  Y  N  34  
909  C28  C29  SING  Y  N  35  
909  C28  N31  SING  N  N  36  
909  N31  C32  SING  N  N  37  
909  C32  O33  DOUB  N  N  38  
909  C32  C34  SING  N  N  39  
909  C1   H1   SING  N  N  40  
909  C11  H2   SING  N  N  41  
909  C11  H3   SING  N  N  42  
909  C12  H4   SING  N  N  43  
909  C12  H5   SING  N  N  44  
909  C13  H6   SING  N  N  45  
909  C13  H7   SING  N  N  46  
909  C13  H8   SING  N  N  47  
909  C22  H9   SING  N  N  48  
909  C22  H10  SING  N  N  49  
909  C22  H11  SING  N  N  50  
909  C24  H12  SING  N  N  51  
909  C24  H13  SING  N  N  52  
909  C24  H14  SING  N  N  53  
909  C26  H15  SING  N  N  54  
909  C27  H16  SING  N  N  55  
909  C29  H17  SING  N  N  56  
909  C30  H18  SING  N  N  57  
909  C34  H19  SING  N  N  58  
909  C34  H20  SING  N  N  59  
909  C34  H21  SING  N  N  60  
909  C4   H22  SING  N  N  61  
909  C6   H23  SING  N  N  62  
909  C8   H24  SING  N  N  63  
909  C8   H25  SING  N  N  64  
909  C9   H26  SING  N  N  65  
909  C9   H27  SING  N  N  66  
909  N14  H29  SING  N  N  67  
909  N21  H31  SING  N  N  68  
909  N31  H32  SING  N  N  69  
#   #
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
909  InChI             InChI                 1.03   "InChI=1S/C27H30N6O2/c1-16-24(17(2)34)25(19-5-7-20(8-6-19)29-18(3)35)26(28-16)27-30-22-10-9-21(15-23(22)31-27)33-13-11-32(4)12-14-33/h5-10,15,28H,11-14H2,1-4H3,(H,29,35)(H,30,31)"  
909  InChIKey          InChI                 1.03   LLOIMHBHMFEZKV-UHFFFAOYSA-N  
909  SMILES_CANONICAL  CACTVS                3.385  "CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c4c5ccc(NC(C)=O)cc5"  
909  SMILES            CACTVS                3.385  "CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c4c5ccc(NC(C)=O)cc5"  
909  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(c(c([nH]1)c2[nH]c3cc(ccc3n2)N4CCN(CC4)C)c5ccc(cc5)NC(=O)C)C(=O)C"  
909  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(c(c([nH]1)c2[nH]c3cc(ccc3n2)N4CCN(CC4)C)c5ccc(cc5)NC(=O)C)C(=O)C"  
#
_pdbx_chem_comp_identifier.comp_id          909
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "~{N}-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]phenyl]ethanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
909  "Create component"  2021-04-06  PDBJ  
909  "Initial release"   2022-04-06  RCSB  
##
