data_SY7
#

_chem_comp.id                                   SY7
_chem_comp.name                                 "2-methoxy-4-[[(4~{S},5~{S})-2,4,5-tris(2-methoxypyridin-4-yl)imidazolidin-1-yl]methyl]pyridine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H30 N6 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-13
_chem_comp.pdbx_modified_date                   2020-05-29
_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                       514.576
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SY7
_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       5R0B
_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
SY7  O3   O1   O  0  1  N  N  N  32.704  15.016  49.380  -1.528  -5.268  -1.195  O3   SY7   1  
SY7  C4   C1   C  0  1  N  N  N  32.018  10.588  44.517   0.703  -1.508  -1.122  C4   SY7   2  
SY7  C5   C2   C  0  1  N  N  S  33.351  12.316  43.584   0.476   0.902  -1.376  C5   SY7   3  
SY7  C6   C3   C  0  1  Y  N  N  34.810  11.887  43.686   1.978   0.839  -1.479  C6   SY7   4  
SY7  N1   N1   N  0  1  Y  N  N  37.397  11.155  44.304   4.706   0.719  -1.673  N1   SY7   5  
SY7  C7   C4   C  0  1  Y  N  N  35.797  12.818  43.916   2.592   0.002  -2.401  C7   SY7   6  
SY7  C8   C5   C  0  1  Y  N  N  37.037  12.406  44.216   3.970  -0.033  -2.470  C8   SY7   7  
SY7  N2   N2   N  0  1  N  N  N  33.053  13.361  43.051   0.061   1.179   0.023  N2   SY7   8  
SY7  C9   C6   C  0  1  Y  N  N  36.492  10.272  44.022   4.159   1.532  -0.786  C9   SY7   9  
SY7  C10  C7   C  0  1  N  N  N  36.135   7.915  44.138   6.365   2.149  -0.158  C10  SY7  10  
SY7  C11  C8   C  0  1  Y  N  N  35.181  10.575  43.708   2.778   1.618  -0.661  C11  SY7  11  
SY7  C12  C9   C  0  1  N  N  S  32.393  13.998  44.185  -1.329   0.672   0.104  C12  SY7  12  
SY7  N3   N3   N  0  1  Y  N  N  30.429  17.495  42.846  -4.079   3.834  -0.568  N3   SY7  13  
SY7  C13  C10  C  0  1  Y  N  N  31.691  15.210  43.730  -2.307   1.794  -0.133  C13  SY7  14  
SY7  C14  C11  C  0  1  Y  N  N  32.311  16.425  43.821  -2.015   2.813  -1.029  C14  SY7  15  
SY7  C15  C12  C  0  1  Y  N  N  31.629  17.535  43.410  -2.933   3.826  -1.222  C15  SY7  16  
SY7  N4   N4   N  0  1  Y  N  N  32.916  13.010  49.001  -2.381  -4.173   0.660  N4   SY7  17  
SY7  C24  C13  C  0  1  N  N  N  31.805  16.101  49.638  -1.880  -6.493  -0.548  C24  SY7  18  
SY7  C23  C14  C  0  1  Y  N  N  32.343  14.073  48.502  -1.808  -4.119  -0.531  C23  SY7  19  
SY7  C22  C15  C  0  1  Y  N  N  32.718  11.887  48.345  -2.670  -3.080   1.340  C22  SY7  20  
SY7  C21  C16  C  0  1  Y  N  N  32.020  11.798  47.185  -2.381  -1.831   0.827  C21  SY7  21  
SY7  C25  C17  C  0  1  Y  N  N  31.594  14.086  47.312  -1.490  -2.896  -1.108  C25  SY7  22  
SY7  C20  C18  C  0  1  Y  N  N  31.575  12.931  46.543  -1.780  -1.731  -0.420  C20  SY7  23  
SY7  C19  C19  C  0  1  N  N  S  31.497  13.019  44.983  -1.451  -0.384  -1.011  C19  SY7  24  
SY7  C18  C20  C  0  1  Y  N  N  30.454  15.147  43.152  -3.518   1.831   0.537  C18  SY7  25  
SY7  C16  C21  C  0  1  Y  N  N  29.900  16.310  42.706  -4.394   2.881   0.292  C16  SY7  26  
SY7  O2   O2   O  0  1  N  N  N  28.834  16.126  41.962  -5.583   2.929   0.943  O2   SY7  27  
SY7  C17  C22  C  0  1  N  N  N  28.225  17.259  41.423  -6.440   4.034   0.649  C17  SY7  28  
SY7  O1   O3   O  0  1  N  N  N  37.012   9.041  44.118   4.953   2.287   0.014  O1   SY7  29  
SY7  N    N5   N  0  1  N  N  N  32.090  11.944  44.181  -0.123  -0.425  -1.669  N    SY7  30  
SY7  C3   C23  C  0  1  Y  N  N  31.431   9.743  43.491   1.101  -1.171   0.292  C3   SY7  31  
SY7  C2   C24  C  0  1  Y  N  N  30.535  10.166  42.541   2.283  -0.500   0.554  C2   SY7  32  
SY7  C26  C25  C  0  1  Y  N  N  31.470   8.444  43.799   0.288  -1.521   1.362  C26  SY7  33  
SY7  C27  C26  C  0  1  Y  N  N  30.543   7.626  43.298   0.682  -1.197   2.644  C27  SY7  34  
SY7  N5   N6   N  0  1  Y  N  N  29.607   7.994  42.457   1.818  -0.562   2.863  N5   SY7  35  
SY7  C1   C27  C  0  1  Y  N  N  29.652   9.238  42.042   2.614  -0.202   1.870  C1   SY7  36  
SY7  O    O4   O  0  1  N  N  N  28.881   9.561  40.996   3.773   0.450   2.140  O    SY7  37  
SY7  C    C28  C  0  1  N  N  N  28.055   8.580  40.483   4.065   0.711   3.514  C    SY7  38  
SY7  H4   H1   H  0  1  N  N  N  31.411  10.492  45.430   0.134  -2.438  -1.127  H4   SY7  39  
SY7  H5   H2   H  0  1  N  N  N  33.039  10.229  44.716   1.598  -1.627  -1.732  H5   SY7  40  
SY7  H6   H3   H  0  1  N  N  N  33.174  11.715  42.680   0.079   1.660  -2.052  H6   SY7  41  
SY7  H7   H4   H  0  1  N  N  N  35.574  13.873  43.855   1.997  -0.617  -3.057  H7   SY7  42  
SY7  H8   H5   H  0  1  N  N  N  37.788  13.160  44.397   4.452  -0.683  -3.185  H8   SY7  43  
SY7  H30  H6   H  0  1  N  N  N  33.857  13.872  42.747   0.659   0.699   0.679  H30  SY7  44  
SY7  H11  H8   H  0  1  N  N  N  36.726   6.991  44.220   6.635   2.421  -1.179  H11  SY7  45  
SY7  H9   H9   H  0  1  N  N  N  35.457   7.994  45.000   6.882   2.806   0.541  H9   SY7  46  
SY7  H10  H10  H  0  1  N  N  N  35.546   7.892  43.209   6.655   1.116   0.031  H10  SY7  47  
SY7  H12  H11  H  0  1  N  N  N  34.469   9.794  43.486   2.334   2.284   0.064  H12  SY7  48  
SY7  H14  H12  H  0  1  N  N  N  33.182  14.325  44.878  -1.508   0.214   1.077  H14  SY7  49  
SY7  H15  H13  H  0  1  N  N  N  33.316  16.505  44.209  -1.079   2.815  -1.568  H15  SY7  50  
SY7  H16  H14  H  0  1  N  N  N  32.093  18.500  43.552  -2.711   4.621  -1.918  H16  SY7  51  
SY7  H25  H15  H  0  1  N  N  N  32.253  16.781  50.378  -1.603  -7.333  -1.185  H25  SY7  52  
SY7  H24  H16  H  0  1  N  N  N  31.615  16.650  48.704  -1.350  -6.567   0.402  H24  SY7  53  
SY7  H26  H17  H  0  1  N  N  N  30.856  15.706  50.030  -2.954  -6.513  -0.367  H26  SY7  54  
SY7  H23  H18  H  0  1  N  N  N  33.137  10.980  48.755  -3.137  -3.163   2.310  H23  SY7  55  
SY7  H22  H19  H  0  1  N  N  N  31.811  10.827  46.761  -2.622  -0.941   1.390  H22  SY7  56  
SY7  H27  H20  H  0  1  N  N  N  31.050  14.968  47.006  -1.021  -2.856  -2.080  H27  SY7  57  
SY7  H21  H21  H  0  1  N  N  N  30.448  13.174  44.689  -2.219  -0.090  -1.727  H21  SY7  58  
SY7  H20  H22  H  0  1  N  N  N  29.933  14.207  43.052  -3.777   1.054   1.241  H20  SY7  59  
SY7  H18  H23  H  0  1  N  N  N  27.351  16.958  40.827  -5.931   4.965   0.899  H18  SY7  60  
SY7  H19  H24  H  0  1  N  N  N  27.902  17.924  42.237  -6.687   4.029  -0.413  H19  SY7  61  
SY7  H17  H25  H  0  1  N  N  N  28.942  17.790  40.780  -7.355   3.951   1.235  H17  SY7  62  
SY7  H3   H27  H  0  1  N  N  N  30.524  11.190  42.198   2.940  -0.213  -0.254  H3   SY7  63  
SY7  H28  H28  H  0  1  N  N  N  32.244   8.060  44.447  -0.643  -2.041   1.191  H28  SY7  64  
SY7  H29  H29  H  0  1  N  N  N  30.565   6.591  43.606   0.053  -1.467   3.480  H29  SY7  65  
SY7  H1   H30  H  0  1  N  N  N  27.486   8.986  39.634   3.275   1.328   3.943  H1   SY7  66  
SY7  H2   H31  H  0  1  N  N  N  28.664   7.729  40.143   4.125  -0.232   4.058  H2   SY7  67  
SY7  H    H32  H  0  1  N  N  N  27.358   8.243  41.264   5.017   1.235   3.590  H    SY7  68  
#   #
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
SY7  C    O    SING  N  N   1  
SY7  O    C1   SING  N  N   2  
SY7  C17  O2   SING  N  N   3  
SY7  O2   C16  SING  N  N   4  
SY7  C1   N5   DOUB  Y  N   5  
SY7  C1   C2   SING  Y  N   6  
SY7  N5   C27  SING  Y  N   7  
SY7  C2   C3   DOUB  Y  N   8  
SY7  C16  N3   DOUB  Y  N   9  
SY7  C16  C18  SING  Y  N  10  
SY7  N3   C15  SING  Y  N  11  
SY7  N2   C5   SING  N  N  12  
SY7  N2   C12  SING  N  N  13  
SY7  C18  C13  DOUB  Y  N  14  
SY7  C27  C26  DOUB  Y  N  15  
SY7  C15  C14  DOUB  Y  N  16  
SY7  C3   C26  SING  Y  N  17  
SY7  C3   C4   SING  N  N  18  
SY7  C5   C6   SING  N  N  19  
SY7  C5   N    SING  N  N  20  
SY7  C6   C11  DOUB  Y  N  21  
SY7  C6   C7   SING  Y  N  22  
SY7  C11  C9   SING  Y  N  23  
SY7  C13  C14  SING  Y  N  24  
SY7  C13  C12  SING  N  N  25  
SY7  C7   C8   DOUB  Y  N  26  
SY7  C9   O1   SING  N  N  27  
SY7  C9   N1   DOUB  Y  N  28  
SY7  O1   C10  SING  N  N  29  
SY7  N    C4   SING  N  N  30  
SY7  N    C19  SING  N  N  31  
SY7  C12  C19  SING  N  N  32  
SY7  C8   N1   SING  Y  N  33  
SY7  C19  C20  SING  N  N  34  
SY7  C20  C21  DOUB  Y  N  35  
SY7  C20  C25  SING  Y  N  36  
SY7  C21  C22  SING  Y  N  37  
SY7  C25  C23  DOUB  Y  N  38  
SY7  C22  N4   DOUB  Y  N  39  
SY7  C23  N4   SING  Y  N  40  
SY7  C23  O3   SING  N  N  41  
SY7  O3   C24  SING  N  N  42  
SY7  C4   H4   SING  N  N  43  
SY7  C4   H5   SING  N  N  44  
SY7  C5   H6   SING  N  N  45  
SY7  C7   H7   SING  N  N  46  
SY7  C8   H8   SING  N  N  47  
SY7  N2   H30  SING  N  N  48  
SY7  C10  H11  SING  N  N  49  
SY7  C10  H9   SING  N  N  50  
SY7  C10  H10  SING  N  N  51  
SY7  C11  H12  SING  N  N  52  
SY7  C12  H14  SING  N  N  53  
SY7  C14  H15  SING  N  N  54  
SY7  C15  H16  SING  N  N  55  
SY7  C24  H25  SING  N  N  56  
SY7  C24  H24  SING  N  N  57  
SY7  C24  H26  SING  N  N  58  
SY7  C22  H23  SING  N  N  59  
SY7  C21  H22  SING  N  N  60  
SY7  C25  H27  SING  N  N  61  
SY7  C19  H21  SING  N  N  62  
SY7  C18  H20  SING  N  N  63  
SY7  C17  H18  SING  N  N  64  
SY7  C17  H19  SING  N  N  65  
SY7  C17  H17  SING  N  N  66  
SY7  C2   H3   SING  N  N  67  
SY7  C26  H28  SING  N  N  68  
SY7  C27  H29  SING  N  N  69  
SY7  C    H1   SING  N  N  70  
SY7  C    H2   SING  N  N  71  
SY7  C    H    SING  N  N  72  
#   #
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
SY7  InChI             InChI                 1.03   "InChI=1S/C28H30N6O4/c1-35-22-13-18(5-9-29-22)17-34-27(20-7-11-31-24(15-20)37-3)26(19-6-10-30-23(14-19)36-2)33-28(34)21-8-12-32-25(16-21)38-4/h5-16,26-28,33H,17H2,1-4H3/t26-,27-,28-/m0/s1"  
SY7  InChIKey          InChI                 1.03   ARYKHOLWXLNZJK-KCHLEUMXSA-N  
SY7  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(CN2[C@H](N[C@H]([C@@H]2c3ccnc(OC)c3)c4ccnc(OC)c4)c5ccnc(OC)c5)ccn1"  
SY7  SMILES            CACTVS                3.385  "COc1cc(CN2[CH](N[CH]([CH]2c3ccnc(OC)c3)c4ccnc(OC)c4)c5ccnc(OC)c5)ccn1"  
SY7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1cc(ccn1)CN2[C@H]([C@@H](NC2c3ccnc(c3)OC)c4ccnc(c4)OC)c5ccnc(c5)OC"  
SY7  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1cc(ccn1)CN2C(C(NC2c3ccnc(c3)OC)c4ccnc(c4)OC)c5ccnc(c5)OC"  
#
_pdbx_chem_comp_identifier.comp_id          SY7
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "2-methoxy-4-[[(4~{S},5~{S})-2,4,5-tris(2-methoxypyridin-4-yl)imidazolidin-1-yl]methyl]pyridine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SY7  "Create component"  2020-03-13  RCSB  
SY7  "Initial release"   2020-06-03  RCSB  
##
