data_YF2
#

_chem_comp.id                                   YF2
_chem_comp.name                                 "N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H28 N6 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-20
_chem_comp.pdbx_modified_date                   2020-05-15
_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                       552.647
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YF2
_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       6P05
_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
YF2  C1   C1   C  0  1  N  N  N  16.968  15.796   0.294  -4.862   1.783  -0.839  C1   YF2   1  
YF2  C2   C2   C  0  1  N  N  N  15.651  15.508   1.063  -3.677   0.897  -0.450  C2   YF2   2  
YF2  C3   C3   C  0  1  Y  N  N  15.277  14.092   0.613  -4.045   0.063   0.750  C3   YF2   3  
YF2  C4   C4   C  0  1  Y  N  N  15.761  12.968   1.267  -5.280  -0.555   0.799  C4   YF2   4  
YF2  C5   C5   C  0  1  Y  N  N  15.434  11.709   0.807  -5.609  -1.320   1.908  C5   YF2   5  
YF2  C6   C6   C  0  1  Y  N  N  14.688  11.592  -0.319  -4.680  -1.435   2.930  C6   YF2   6  
YF2  C7   C7   C  0  1  Y  N  N  14.327  12.747  -0.963  -3.464  -0.788   2.810  C7   YF2   7  
YF2  N1   N1   N  0  1  Y  N  N  14.542  13.984  -0.497  -3.183  -0.073   1.738  N1   YF2   8  
YF2  C8   C8   C  0  1  Y  N  N  14.562  16.593   0.801  -3.328  -0.009  -1.603  C8   YF2   9  
YF2  N2   N2   N  0  1  Y  N  N  14.945  17.869   0.971  -2.257   0.245  -2.331  N2   YF2  10  
YF2  C9   C9   C  0  1  Y  N  N  14.007  18.818   0.802  -1.913  -0.519  -3.348  C9   YF2  11  
YF2  C10  C10  C  0  1  Y  N  N  12.721  18.574   0.470  -2.670  -1.624  -3.690  C10  YF2  12  
YF2  C11  C11  C  0  1  Y  N  N  12.317  17.278   0.291  -3.802  -1.923  -2.948  C11  YF2  13  
YF2  C12  C12  C  0  1  Y  N  N  13.257  16.273   0.492  -4.129  -1.100  -1.882  C12  YF2  14  
YF2  N3   N3   N  0  1  Y  N  N  15.885  15.553   2.509  -2.524   1.739  -0.124  N3   YF2  15  
YF2  C13  C13  C  0  1  Y  N  N  14.980  15.137   3.490  -1.259   1.274   0.161  C13  YF2  16  
YF2  C14  C14  C  0  1  Y  N  N  13.793  14.420   3.413  -0.706   0.001   0.231  C14  YF2  17  
YF2  C15  C15  C  0  1  Y  N  N  13.067  14.188   4.567   0.637  -0.156   0.551  C15  YF2  18  
YF2  C16  C16  C  0  1  Y  N  N  11.771  13.503   4.467   1.222  -1.516   0.624  C16  YF2  19  
YF2  C17  C17  C  0  1  Y  N  N  11.325  12.514   5.305   0.722  -2.582   1.309  C17  YF2  20  
YF2  N4   N4   N  0  1  Y  N  N  10.096  12.118   4.959   1.536  -3.656   1.137  N4   YF2  21  
YF2  C18  C18  C  0  1  N  N  N   9.310  11.077   5.628   1.314  -4.979   1.726  C18  YF2  22  
YF2  C19  C19  C  0  1  Y  N  N   9.707  12.810   3.833   2.599  -3.322   0.330  C19  YF2  23  
YF2  C20  C20  C  0  1  Y  N  N  10.748  13.686   3.490   2.446  -1.978  -0.029  C20  YF2  24  
YF2  C21  C21  C  0  1  N  N  N  10.591  14.511   2.361   3.445  -1.360  -0.893  C21  YF2  25  
YF2  C22  C22  C  0  1  N  N  N   9.558  14.315   1.597   4.486  -2.104  -1.318  C22  YF2  26  
YF2  N5   N5   N  0  1  N  N  N   8.559  13.458   1.924   4.611  -3.414  -0.953  N5   YF2  27  
YF2  C23  C23  C  0  1  N  N  N   8.553  12.637   3.034   3.713  -4.028  -0.163  C23  YF2  28  
YF2  O1   O1   O  0  1  N  N  N   7.612  11.838   3.206   3.869  -5.201   0.136  O1   YF2  29  
YF2  C24  C24  C  0  1  Y  N  N  13.541  14.607   5.801   1.440   0.960   0.804  C24  YF2  30  
YF2  C25  C25  C  0  1  Y  N  N  14.756  15.285   5.908   0.904   2.231   0.738  C25  YF2  31  
YF2  N6   N6   N  0  1  N  N  N  15.294  15.806   7.135   1.706   3.345   0.992  N6   YF2  32  
YF2  S1   S1   S  0  1  N  N  N  14.370  15.976   8.484   3.295   3.343   0.526  S1   YF2  33  
YF2  O2   O2   O  0  1  N  N  N  13.074  16.481   8.151   3.843   2.192   1.153  O2   YF2  34  
YF2  C26  C26  C  0  1  N  N  N  14.207  14.354   9.173   3.239   3.123  -1.274  C26  YF2  35  
YF2  C27  C27  C  0  1  N  N  N  15.510  13.749   9.575   4.665   3.105  -1.830  C27  YF2  36  
YF2  O3   O3   O  0  1  N  N  N  15.175  16.745   9.373   3.757   4.646   0.855  O3   YF2  37  
YF2  C28  C28  C  0  1  Y  N  N  15.473  15.565   4.736  -0.452   2.397   0.416  C28  YF2  38  
YF2  C29  C29  C  0  1  Y  N  N  16.703  16.238   4.478  -1.321   3.565   0.263  C29  YF2  39  
YF2  C30  C30  C  0  1  Y  N  N  16.901  16.228   3.130  -2.540   3.108  -0.064  C30  YF2  40  
YF2  H2   H1   H  0  1  N  N  N  17.329  16.803   0.548  -4.596   2.386  -1.707  H2   YF2  41  
YF2  H3   H2   H  0  1  N  N  N  17.728  15.052   0.577  -5.720   1.156  -1.082  H3   YF2  42  
YF2  H1   H3   H  0  1  N  N  N  16.781  15.736  -0.788  -5.115   2.438  -0.005  H1   YF2  43  
YF2  H4   H4   H  0  1  N  N  N  16.393  13.079   2.136  -5.980  -0.444  -0.016  H4   YF2  44  
YF2  H5   H5   H  0  1  N  N  N  15.768  10.829   1.337  -6.567  -1.815   1.974  H5   YF2  45  
YF2  H6   H6   H  0  1  N  N  N  14.389  10.625  -0.695  -4.902  -2.022   3.808  H6   YF2  46  
YF2  H7   H7   H  0  1  N  N  N  13.832  12.652  -1.918  -2.733  -0.875   3.600  H7   YF2  47  
YF2  H8   H8   H  0  1  N  N  N  14.303  19.847   0.942  -1.030  -0.279  -3.921  H8   YF2  48  
YF2  H9   H9   H  0  1  N  N  N  12.022  19.388   0.348  -2.383  -2.247  -4.525  H9   YF2  49  
YF2  H10  H10  H  0  1  N  N  N  11.303  17.044   0.003  -4.413  -2.780  -3.193  H10  YF2  50  
YF2  H11  H11  H  0  1  N  N  N  12.963  15.237   0.406  -5.004  -1.303  -1.282  H11  YF2  51  
YF2  H12  H12  H  0  1  N  N  N  13.441  14.048   2.462  -1.320  -0.866   0.037  H12  YF2  52  
YF2  H13  H13  H  0  1  N  N  N  11.890  12.110   6.132  -0.183  -2.575   1.899  H13  YF2  53  
YF2  H14  H14  H  0  1  N  N  N   9.866  10.700   6.499   0.717  -5.585   1.044  H14  YF2  54  
YF2  H15  H15  H  0  1  N  N  N   8.350  11.499   5.961   2.274  -5.466   1.898  H15  YF2  55  
YF2  H16  H16  H  0  1  N  N  N   9.123  10.251   4.926   0.786  -4.872   2.673  H16  YF2  56  
YF2  H17  H17  H  0  1  N  N  N  11.309  15.286   2.136   3.354  -0.325  -1.187  H17  YF2  57  
YF2  H18  H18  H  0  1  N  N  N   9.493  14.856   0.665   5.234  -1.656  -1.955  H18  YF2  58  
YF2  H19  H19  H  0  1  N  N  N   7.767  13.418   1.315   5.373  -3.919  -1.278  H19  YF2  59  
YF2  H20  H20  H  0  1  N  N  N  12.962  14.406   6.691   2.483   0.828   1.053  H20  YF2  60  
YF2  H21  H21  H  0  1  N  N  N  16.051  15.204   7.388   1.332   4.119   1.440  H21  YF2  61  
YF2  H22  H22  H  0  1  N  N  N  13.562  14.416  10.062   2.746   2.180  -1.509  H22  YF2  62  
YF2  H23  H23  H  0  1  N  N  N  13.736  13.702   8.423   2.684   3.946  -1.724  H23  YF2  63  
YF2  H26  H24  H  0  1  N  N  N  15.336  12.747   9.993   4.631   2.973  -2.911  H26  YF2  64  
YF2  H24  H25  H  0  1  N  N  N  16.165  13.670   8.695   5.158   4.048  -1.594  H24  YF2  65  
YF2  H25  H26  H  0  1  N  N  N  15.990  14.384  10.334   5.220   2.282  -1.380  H25  YF2  66  
YF2  H27  H27  H  0  1  N  N  N  17.358  16.676   5.216  -1.035   4.599   0.386  H27  YF2  67  
YF2  H28  H28  H  0  1  N  N  N  17.738  16.686   2.625  -3.406   3.727  -0.249  H28  YF2  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
YF2  C7   N1   DOUB  Y  N   1  
YF2  C7   C6   SING  Y  N   2  
YF2  N1   C3   SING  Y  N   3  
YF2  C6   C5   DOUB  Y  N   4  
YF2  C11  C10  DOUB  Y  N   5  
YF2  C11  C12  SING  Y  N   6  
YF2  C1   C2   SING  N  N   7  
YF2  C10  C9   SING  Y  N   8  
YF2  C12  C8   DOUB  Y  N   9  
YF2  C3   C2   SING  N  N  10  
YF2  C3   C4   DOUB  Y  N  11  
YF2  C8   N2   SING  Y  N  12  
YF2  C8   C2   SING  N  N  13  
YF2  C9   N2   DOUB  Y  N  14  
YF2  C5   C4   SING  Y  N  15  
YF2  C2   N3   SING  N  N  16  
YF2  C22  N5   SING  N  N  17  
YF2  C22  C21  DOUB  N  N  18  
YF2  N5   C23  SING  N  N  19  
YF2  C21  C20  SING  N  N  20  
YF2  N3   C30  SING  Y  N  21  
YF2  N3   C13  SING  Y  N  22  
YF2  C23  O1   DOUB  N  N  23  
YF2  C23  C19  SING  N  N  24  
YF2  C30  C29  DOUB  Y  N  25  
YF2  C14  C13  DOUB  Y  N  26  
YF2  C14  C15  SING  Y  N  27  
YF2  C13  C28  SING  Y  N  28  
YF2  C20  C19  DOUB  Y  N  29  
YF2  C20  C16  SING  Y  N  30  
YF2  C19  N4   SING  Y  N  31  
YF2  C16  C15  SING  N  N  32  
YF2  C16  C17  DOUB  Y  N  33  
YF2  C29  C28  SING  Y  N  34  
YF2  C15  C24  DOUB  Y  N  35  
YF2  C28  C25  DOUB  Y  N  36  
YF2  N4   C17  SING  Y  N  37  
YF2  N4   C18  SING  N  N  38  
YF2  C24  C25  SING  Y  N  39  
YF2  C25  N6   SING  N  N  40  
YF2  N6   S1   SING  N  N  41  
YF2  O2   S1   DOUB  N  N  42  
YF2  S1   C26  SING  N  N  43  
YF2  S1   O3   DOUB  N  N  44  
YF2  C26  C27  SING  N  N  45  
YF2  C1   H2   SING  N  N  46  
YF2  C1   H3   SING  N  N  47  
YF2  C1   H1   SING  N  N  48  
YF2  C4   H4   SING  N  N  49  
YF2  C5   H5   SING  N  N  50  
YF2  C6   H6   SING  N  N  51  
YF2  C7   H7   SING  N  N  52  
YF2  C9   H8   SING  N  N  53  
YF2  C10  H9   SING  N  N  54  
YF2  C11  H10  SING  N  N  55  
YF2  C12  H11  SING  N  N  56  
YF2  C14  H12  SING  N  N  57  
YF2  C17  H13  SING  N  N  58  
YF2  C18  H14  SING  N  N  59  
YF2  C18  H15  SING  N  N  60  
YF2  C18  H16  SING  N  N  61  
YF2  C21  H17  SING  N  N  62  
YF2  C22  H18  SING  N  N  63  
YF2  N5   H19  SING  N  N  64  
YF2  C24  H20  SING  N  N  65  
YF2  N6   H21  SING  N  N  66  
YF2  C26  H22  SING  N  N  67  
YF2  C26  H23  SING  N  N  68  
YF2  C27  H26  SING  N  N  69  
YF2  C27  H24  SING  N  N  70  
YF2  C27  H25  SING  N  N  71  
YF2  C29  H27  SING  N  N  72  
YF2  C30  H28  SING  N  N  73  
#   #
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
YF2  SMILES            ACDLabs               12.01  "CC(n1ccc2c1cc(cc2NS(CC)(=O)=O)c3cn(C)c4c3C=CNC4=O)(c5ccccn5)c6ncccc6"  
YF2  InChI             InChI                 1.03   "InChI=1S/C30H28N6O3S/c1-4-40(38,39)34-24-17-20(23-19-35(3)28-21(23)11-15-33-29(28)37)18-25-22(24)12-16-36(25)30(2,26-9-5-7-13-31-26)27-10-6-8-14-32-27/h5-19,34H,4H2,1-3H3,(H,33,37)"  
YF2  InChIKey          InChI                 1.03   LMLIBNUOIWAJFC-UHFFFAOYSA-N  
YF2  SMILES_CANONICAL  CACTVS                3.385  "CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)c5cn(C)c6C(=O)NC=Cc56"  
YF2  SMILES            CACTVS                3.385  "CC[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)c5cn(C)c6C(=O)NC=Cc56"  
YF2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)c5cn(c6c5C=CNC6=O)C"  
YF2  SMILES            "OpenEye OEToolkits"  2.0.7  "CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)c5cn(c6c5C=CNC6=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
YF2  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide"  
YF2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[1-(1,1-dipyridin-2-ylethyl)-6-(1-methyl-7-oxidanylidene-6~{H}-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YF2  "Create component"  2019-05-20  RCSB  
YF2  "Initial release"   2020-05-20  RCSB  
##
