data_A6Y
#

_chem_comp.id                                   A6Y
_chem_comp.name                                 "(S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H21 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-07-08
_chem_comp.pdbx_modified_date                   2019-12-20
_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                       343.422
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    A6Y
_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       5WD2
_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
A6Y  C7   C1   C  0  1  Y  N  N  -14.548  -0.532  19.716   3.047   1.840  -0.153  C7   A6Y   1  
A6Y  C6   C2   C  0  1  Y  N  N  -15.910  -0.773  19.562   3.448   2.912  -0.923  C6   A6Y   2  
A6Y  C11  C3   C  0  1  Y  N  N   -9.016  -0.397  16.831  -2.946  -0.939  -0.217  C11  A6Y   3  
A6Y  C5   C4   C  0  1  Y  N  N  -16.546  -0.558  18.343   2.514   3.807  -1.422  C5   A6Y   4  
A6Y  C4   C5   C  0  1  Y  N  N  -15.832  -0.101  17.266   1.183   3.644  -1.161  C4   A6Y   5  
A6Y  C3   C6   C  0  1  Y  N  N  -14.478   0.149  17.391   0.753   2.566  -0.384  C3   A6Y   6  
A6Y  N2   N1   N  0  1  Y  N  N  -13.522   0.604  16.440  -0.466   2.143   0.039  N2   A6Y   7  
A6Y  C12  C7   C  0  1  Y  N  N   -8.332  -1.602  16.624  -4.023  -0.961  -1.082  C12  A6Y   8  
A6Y  C20  C8   C  0  1  Y  N  N  -10.047  -2.310  15.084  -4.468   1.265  -0.689  C20  A6Y   9  
A6Y  C24  C9   C  0  1  N  N  N  -11.420   0.225  19.396   1.533  -0.434   1.553  C24  A6Y  10  
A6Y  C28  C10  C  0  1  Y  N  N  -11.125  -2.723  21.880   2.632  -3.259  -0.697  C28  A6Y  11  
A6Y  C26  C11  C  0  1  Y  N  N  -11.249  -1.176  20.007   1.495  -1.646   0.659  C26  A6Y  12  
A6Y  C27  C12  C  0  1  Y  N  N  -11.314  -1.425  21.388   2.667  -2.147   0.123  C27  A6Y  13  
A6Y  C29  C13  C  0  1  Y  N  N  -10.876  -3.780  21.016   1.425  -3.866  -0.988  C29  A6Y  14  
A6Y  C31  C14  C  0  1  Y  N  N  -10.991  -2.245  19.148   0.288  -2.257   0.373  C31  A6Y  15  
A6Y  C32  C15  C  0  1  N  N  N  -10.548  -4.684  18.685  -1.063  -4.031  -0.763  C32  A6Y  16  
A6Y  O22  O1   O  0  1  N  N  N  -10.261   2.106  17.088  -1.868   0.971   2.591  O22  A6Y  17  
A6Y  C9   C16  C  0  1  N  N  S  -11.030   1.131  16.386  -1.465   0.305   1.393  C9   A6Y  18  
A6Y  C10  C17  C  0  1  Y  N  N  -10.239  -0.132  16.158  -2.629   0.241   0.438  C10  A6Y  19  
A6Y  N19  N2   N  0  1  Y  N  N   -8.845  -2.552  15.758  -4.743   0.124  -1.291  N19  A6Y  20  
A6Y  C21  C18  C  0  1  Y  N  N  -10.749  -1.111  15.292  -3.408   1.361   0.193  C21  A6Y  21  
A6Y  C2   C19  C  0  1  Y  N  N  -12.335   0.757  17.140  -0.331   1.064   0.753  C2   A6Y  22  
A6Y  N3   N3   N  0  1  Y  N  N  -12.535   0.244  18.412   0.982   0.719   0.837  N3   A6Y  23  
A6Y  C8   C20  C  0  1  Y  N  N  -13.839  -0.073  18.635   1.699   1.655   0.118  C8   A6Y  24  
A6Y  C25  C21  C  0  1  N  N  N  -11.564  -0.315  22.381   3.983  -1.481   0.435  C25  A6Y  25  
A6Y  C30  C22  C  0  1  Y  N  N  -10.810  -3.546  19.643   0.253  -3.365  -0.452  C30  A6Y  26  
A6Y  H1   H1   H  0  1  N  N  N  -14.061  -0.702  20.665   3.779   1.146   0.234  H1   A6Y  27  
A6Y  H2   H2   H  0  1  N  N  N  -16.483  -1.133  20.403   4.497   3.055  -1.138  H2   A6Y  28  
A6Y  H3   H3   H  0  1  N  N  N   -8.609   0.338  17.509  -2.361  -1.832  -0.050  H3   A6Y  29  
A6Y  H4   H4   H  0  1  N  N  N  -17.604  -0.752  18.245   2.842   4.643  -2.023  H4   A6Y  30  
A6Y  H5   H5   H  0  1  N  N  N  -16.327   0.064  16.320   0.464   4.350  -1.551  H5   A6Y  31  
A6Y  H6   H6   H  0  1  N  N  N   -7.403  -1.790  17.141  -4.279  -1.878  -1.593  H6   A6Y  32  
A6Y  H7   H7   H  0  1  N  N  N  -10.437  -3.049  14.400  -5.080   2.133  -0.886  H7   A6Y  33  
A6Y  H8   H8   H  0  1  N  N  N  -10.487   0.513  18.889   0.940  -0.623   2.448  H8   A6Y  34  
A6Y  H9   H9   H  0  1  N  N  N  -11.637   0.944  20.200   2.564  -0.225   1.839  H9   A6Y  35  
A6Y  H10  H10  H  0  1  N  N  N  -11.174  -2.903  22.944   3.548  -3.650  -1.116  H10  A6Y  36  
A6Y  H11  H11  H  0  1  N  N  N  -10.734  -4.778  21.405   1.397  -4.732  -1.633  H11  A6Y  37  
A6Y  H12  H12  H  0  1  N  N  N  -10.930  -2.068  18.084  -0.627  -1.868   0.795  H12  A6Y  38  
A6Y  H13  H13  H  0  1  N  N  N   -9.464  -4.791  18.529  -1.503  -3.570  -1.648  H13  A6Y  39  
A6Y  H14  H14  H  0  1  N  N  N  -10.951  -5.617  19.105  -0.898  -5.092  -0.950  H14  A6Y  40  
A6Y  H15  H15  H  0  1  N  N  N  -11.038  -4.473  17.723  -1.740  -3.912   0.083  H15  A6Y  41  
A6Y  H16  H16  H  0  1  N  N  N  -10.783   2.889  17.217  -2.174   1.878   2.453  H16  A6Y  42  
A6Y  H17  H17  H  0  1  N  N  N  -11.318   1.536  15.405  -1.136  -0.706   1.633  H17  A6Y  43  
A6Y  H18  H18  H  0  1  N  N  N  -11.686  -0.942  14.783  -3.188   2.298   0.683  H18  A6Y  44  
A6Y  H19  H19  H  0  1  N  N  N  -12.646  -0.212  22.552   4.393  -1.900   1.353  H19  A6Y  45  
A6Y  H20  H20  H  0  1  N  N  N  -11.063  -0.553  23.331   4.679  -1.652  -0.386  H20  A6Y  46  
A6Y  H21  H21  H  0  1  N  N  N  -11.165   0.630  21.983   3.827  -0.410   0.561  H21  A6Y  47  
#   #
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
A6Y  C20  C21  DOUB  Y  N   1  
A6Y  C20  N19  SING  Y  N   2  
A6Y  C21  C10  SING  Y  N   3  
A6Y  N19  C12  DOUB  Y  N   4  
A6Y  C10  C9   SING  N  N   5  
A6Y  C10  C11  DOUB  Y  N   6  
A6Y  C9   O22  SING  N  N   7  
A6Y  C9   C2   SING  N  N   8  
A6Y  N2   C2   DOUB  Y  N   9  
A6Y  N2   C3   SING  Y  N  10  
A6Y  C12  C11  SING  Y  N  11  
A6Y  C2   N3   SING  Y  N  12  
A6Y  C4   C3   DOUB  Y  N  13  
A6Y  C4   C5   SING  Y  N  14  
A6Y  C3   C8   SING  Y  N  15  
A6Y  C5   C6   DOUB  Y  N  16  
A6Y  N3   C8   SING  Y  N  17  
A6Y  N3   C24  SING  N  N  18  
A6Y  C8   C7   DOUB  Y  N  19  
A6Y  C32  C30  SING  N  N  20  
A6Y  C31  C30  DOUB  Y  N  21  
A6Y  C31  C26  SING  Y  N  22  
A6Y  C24  C26  SING  N  N  23  
A6Y  C6   C7   SING  Y  N  24  
A6Y  C30  C29  SING  Y  N  25  
A6Y  C26  C27  DOUB  Y  N  26  
A6Y  C29  C28  DOUB  Y  N  27  
A6Y  C27  C28  SING  Y  N  28  
A6Y  C27  C25  SING  N  N  29  
A6Y  C7   H1   SING  N  N  30  
A6Y  C6   H2   SING  N  N  31  
A6Y  C11  H3   SING  N  N  32  
A6Y  C5   H4   SING  N  N  33  
A6Y  C4   H5   SING  N  N  34  
A6Y  C12  H6   SING  N  N  35  
A6Y  C20  H7   SING  N  N  36  
A6Y  C24  H8   SING  N  N  37  
A6Y  C24  H9   SING  N  N  38  
A6Y  C28  H10  SING  N  N  39  
A6Y  C29  H11  SING  N  N  40  
A6Y  C31  H12  SING  N  N  41  
A6Y  C32  H13  SING  N  N  42  
A6Y  C32  H14  SING  N  N  43  
A6Y  C32  H15  SING  N  N  44  
A6Y  O22  H16  SING  N  N  45  
A6Y  C9   H17  SING  N  N  46  
A6Y  C21  H18  SING  N  N  47  
A6Y  C25  H19  SING  N  N  48  
A6Y  C25  H20  SING  N  N  49  
A6Y  C25  H21  SING  N  N  50  
#   #
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
A6Y  SMILES            ACDLabs               12.01  "c1cccc3c1n(Cc2c(ccc(c2)C)C)c(n3)C(O)c4ccncc4"  
A6Y  InChI             InChI                 1.03   "InChI=1S/C22H21N3O/c1-15-7-8-16(2)18(13-15)14-25-20-6-4-3-5-19(20)24-22(25)21(26)17-9-11-23-12-10-17/h3-13,21,26H,14H2,1-2H3/t21-/m0/s1"  
A6Y  InChIKey          InChI                 1.03   MKABLXAUPLCAHG-NRFANRHFSA-N  
A6Y  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(C)c(Cn2c3ccccc3nc2[C@@H](O)c4ccncc4)c1"  
A6Y  SMILES            CACTVS                3.385  "Cc1ccc(C)c(Cn2c3ccccc3nc2[CH](O)c4ccncc4)c1"  
A6Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1ccc(c(c1)Cn2c3ccccc3nc2[C@H](c4ccncc4)O)C"  
A6Y  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1ccc(c(c1)Cn2c3ccccc3nc2C(c4ccncc4)O)C"  
#   #
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
A6Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "(S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol"  
A6Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(~{S})-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-pyridin-4-yl-methanol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
A6Y  "Create component"  2017-07-08  RCSB  
A6Y  "Initial release"   2019-12-25  RCSB  
##
