data_DKU
#

_chem_comp.id                                   DKU
_chem_comp.name                                 "3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H20 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-09
_chem_comp.pdbx_modified_date                   2020-03-27
_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                       380.439
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    DKU
_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       6KO0
_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
DKU  C12  C1   C  0  1  N  N  N  20.215  24.831  -37.325  -0.672   1.081  -0.628  C12  DKU   1  
DKU  C13  C2   C  0  1  N  N  N  21.547  24.916  -38.017   0.051   0.870   0.703  C13  DKU   2  
DKU  C14  C3   C  0  1  Y  N  N  21.536  24.259  -39.353   1.539   0.824   0.465  C14  DKU   3  
DKU  C20  C4   C  0  1  Y  N  N  21.936  22.895  -43.642   5.938   0.067  -0.324  C20  DKU   4  
DKU  O11  O1   O  0  1  N  N  N  21.310  24.435  -34.742  -2.383  -1.163  -0.480  O11  DKU   5  
DKU  C10  C5   C  0  1  N  N  N  20.669  25.472  -34.912  -2.913  -0.075  -0.339  C10  DKU   6  
DKU  C5   C6   C  0  1  Y  N  N  20.416  26.429  -33.829  -4.364   0.049  -0.102  C5   DKU   7  
DKU  C6   C7   C  0  1  Y  N  N  20.859  26.187  -32.531  -5.188  -1.073  -0.029  C6   DKU   8  
DKU  C1   C8   C  0  1  Y  N  N  20.507  27.055  -31.507  -6.538  -0.911   0.195  C1   DKU   9  
DKU  C2   C9   C  0  1  Y  N  N  19.726  28.169  -31.769  -7.075   0.359   0.347  C2   DKU  10  
DKU  C3   C10  C  0  1  Y  N  N  19.310  28.446  -33.061  -6.271   1.476   0.277  C3   DKU  11  
DKU  C4   C11  C  0  1  Y  N  N  19.667  27.578  -34.076  -4.906   1.335   0.052  C4   DKU  12  
DKU  O7   O2   O  0  1  N  N  N  19.197  27.874  -35.332  -4.099   2.413  -0.019  O7   DKU  13  
DKU  C8   C12  C  0  1  N  N  N  19.435  26.998  -36.331  -2.783   2.310  -0.233  C8   DKU  14  
DKU  C9   C13  C  0  1  N  N  N  20.094  25.833  -36.217  -2.159   1.128  -0.390  C9   DKU  15  
DKU  N18  N1   N  0  1  Y  N  N  21.049  23.064  -39.594   2.330   1.856   0.484  N18  DKU  16  
DKU  C17  C14  C  0  1  Y  N  N  21.283  22.848  -40.950   3.604   1.462   0.231  C17  DKU  17  
DKU  C22  C15  C  0  1  Y  N  N  20.969  21.762  -41.760   4.821   2.141   0.136  C22  DKU  18  
DKU  C21  C16  C  0  1  Y  N  N  21.291  21.775  -43.114   5.975   1.442  -0.140  C21  DKU  19  
DKU  C29  C17  C  0  1  N  N  N  20.951  20.599  -43.995   7.287   2.176  -0.243  C29  DKU  20  
DKU  C19  C18  C  0  1  Y  N  N  22.256  23.990  -42.856   4.746  -0.619  -0.234  C19  DKU  21  
DKU  C16  C19  C  0  1  Y  N  N  21.920  23.945  -41.512   3.573   0.069   0.044  C16  DKU  22  
DKU  N15  N2   N  0  1  Y  N  N  22.074  24.855  -40.467   2.252  -0.307   0.203  N15  DKU  23  
DKU  C23  C20  C  0  1  Y  N  N  22.682  26.157  -40.582   1.742  -1.609   0.111  C23  DKU  24  
DKU  C28  C21  C  0  1  Y  N  N  21.941  27.300  -40.305   2.125  -2.573   1.035  C28  DKU  25  
DKU  C27  C22  C  0  1  Y  N  N  22.543  28.545  -40.382   1.620  -3.855   0.942  C27  DKU  26  
DKU  C26  C23  C  0  1  Y  N  N  23.873  28.657  -40.735   0.735  -4.180  -0.070  C26  DKU  27  
DKU  C25  C24  C  0  1  Y  N  N  24.605  27.523  -41.025   0.353  -3.222  -0.992  C25  DKU  28  
DKU  C24  C25  C  0  1  Y  N  N  24.018  26.272  -40.951   0.849  -1.937  -0.900  C24  DKU  29  
DKU  H1   H1   H  0  1  N  N  N  19.419  25.018  -38.061  -0.346   2.021  -1.074  H1   DKU  30  
DKU  H2   H2   H  0  1  N  N  N  20.096  23.821  -36.905  -0.438   0.258  -1.303  H2   DKU  31  
DKU  H3   H3   H  0  1  N  N  N  22.304  24.424  -37.388  -0.183   1.694   1.378  H3   DKU  32  
DKU  H4   H4   H  0  1  N  N  N  21.810  25.976  -38.147  -0.275  -0.069   1.149  H4   DKU  33  
DKU  H5   H5   H  0  1  N  N  N  22.192  22.908  -44.691   6.851  -0.469  -0.540  H5   DKU  34  
DKU  H6   H6   H  0  1  N  N  N  21.475  25.325  -32.322  -4.771  -2.063  -0.148  H6   DKU  35  
DKU  H7   H7   H  0  1  N  N  N  20.844  26.861  -30.499  -7.181  -1.777   0.252  H7   DKU  36  
DKU  H8   H8   H  0  1  N  N  N  19.440  28.826  -30.961  -8.134   0.474   0.521  H8   DKU  37  
DKU  H9   H9   H  0  1  N  N  N  18.718  29.324  -33.271  -6.700   2.460   0.396  H9   DKU  38  
DKU  H10  H10  H  0  1  N  N  N  19.062  27.257  -37.311  -2.194   3.214  -0.275  H10  DKU  39  
DKU  H11  H11  H  0  1  N  N  N  20.472  20.902  -41.335   4.857   3.211   0.278  H11  DKU  40  
DKU  H12  H12  H  0  1  N  N  N  21.788  19.885  -43.994   7.447   2.491  -1.274  H12  DKU  41  
DKU  H13  H13  H  0  1  N  N  N  20.047  20.104  -43.612   7.265   3.051   0.406  H13  DKU  42  
DKU  H14  H14  H  0  1  N  N  N  20.770  20.950  -45.022   8.097   1.515   0.065  H14  DKU  43  
DKU  H15  H15  H  0  1  N  N  N  22.752  24.852  -43.277   4.724  -1.689  -0.378  H15  DKU  44  
DKU  H16  H16  H  0  1  N  N  N  20.900  27.218  -40.031   2.816  -2.320   1.825  H16  DKU  45  
DKU  H17  H17  H  0  1  N  N  N  21.969  29.433  -40.165   1.917  -4.605   1.660  H17  DKU  46  
DKU  H18  H18  H  0  1  N  N  N  24.340  29.630  -40.784   0.342  -5.183  -0.141  H18  DKU  47  
DKU  H19  H19  H  0  1  N  N  N  25.642  27.613  -41.311  -0.342  -3.477  -1.778  H19  DKU  48  
DKU  H20  H20  H  0  1  N  N  N  24.595  25.388  -41.179   0.550  -1.189  -1.620  H20  DKU  49  
#   #
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
DKU  C29  C21  SING  N  N   1  
DKU  C20  C21  DOUB  Y  N   2  
DKU  C20  C19  SING  Y  N   3  
DKU  C21  C22  SING  Y  N   4  
DKU  C19  C16  DOUB  Y  N   5  
DKU  C22  C17  DOUB  Y  N   6  
DKU  C16  C17  SING  Y  N   7  
DKU  C16  N15  SING  Y  N   8  
DKU  C25  C24  DOUB  Y  N   9  
DKU  C25  C26  SING  Y  N  10  
DKU  C24  C23  SING  Y  N  11  
DKU  C17  N18  SING  Y  N  12  
DKU  C26  C27  DOUB  Y  N  13  
DKU  C23  N15  SING  N  N  14  
DKU  C23  C28  DOUB  Y  N  15  
DKU  N15  C14  SING  Y  N  16  
DKU  C27  C28  SING  Y  N  17  
DKU  N18  C14  DOUB  Y  N  18  
DKU  C14  C13  SING  N  N  19  
DKU  C13  C12  SING  N  N  20  
DKU  C12  C9   SING  N  N  21  
DKU  C8   C9   DOUB  N  N  22  
DKU  C8   O7   SING  N  N  23  
DKU  C9   C10  SING  N  N  24  
DKU  O7   C4   SING  N  N  25  
DKU  C10  O11  DOUB  N  N  26  
DKU  C10  C5   SING  N  N  27  
DKU  C4   C5   DOUB  Y  N  28  
DKU  C4   C3   SING  Y  N  29  
DKU  C5   C6   SING  Y  N  30  
DKU  C3   C2   DOUB  Y  N  31  
DKU  C6   C1   DOUB  Y  N  32  
DKU  C2   C1   SING  Y  N  33  
DKU  C12  H1   SING  N  N  34  
DKU  C12  H2   SING  N  N  35  
DKU  C13  H3   SING  N  N  36  
DKU  C13  H4   SING  N  N  37  
DKU  C20  H5   SING  N  N  38  
DKU  C6   H6   SING  N  N  39  
DKU  C1   H7   SING  N  N  40  
DKU  C2   H8   SING  N  N  41  
DKU  C3   H9   SING  N  N  42  
DKU  C8   H10  SING  N  N  43  
DKU  C22  H11  SING  N  N  44  
DKU  C29  H12  SING  N  N  45  
DKU  C29  H13  SING  N  N  46  
DKU  C29  H14  SING  N  N  47  
DKU  C19  H15  SING  N  N  48  
DKU  C28  H16  SING  N  N  49  
DKU  C27  H17  SING  N  N  50  
DKU  C26  H18  SING  N  N  51  
DKU  C25  H19  SING  N  N  52  
DKU  C24  H20  SING  N  N  53  
#   #
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
DKU  InChI             InChI                 1.03   "InChI=1S/C25H20N2O2/c1-17-11-13-22-21(15-17)26-24(27(22)19-7-3-2-4-8-19)14-12-18-16-29-23-10-6-5-9-20(23)25(18)28/h2-11,13,15-16H,12,14H2,1H3"  
DKU  InChIKey          InChI                 1.03   HMWKWNLDAUQIGF-UHFFFAOYSA-N  
DKU  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc2n(c(CCC3=COc4ccccc4C3=O)nc2c1)c5ccccc5"  
DKU  SMILES            CACTVS                3.385  "Cc1ccc2n(c(CCC3=COc4ccccc4C3=O)nc2c1)c5ccccc5"  
DKU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc2c(c1)nc(n2c3ccccc3)CCC4=COc5ccccc5C4=O"  
DKU  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc2c(c1)nc(n2c3ccccc3)CCC4=COc5ccccc5C4=O"  
#
_pdbx_chem_comp_identifier.comp_id          DKU
_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       "3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
DKU  "Create component"  2019-08-09  PDBJ  
DKU  "Initial release"   2020-04-01  RCSB  
##
