data_R0P
#

_chem_comp.id                                   R0P
_chem_comp.name                                 "1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H23 N5 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-21
_chem_comp.pdbx_modified_date                   2020-05-22
_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                       425.504
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    R0P
_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       6VKD
_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
R0P  C10  C1   C  0  1  N  N  N  19.917  19.832  18.638  -0.688  -0.004   1.441  C10  R0P   1  
R0P  C15  C2   C  0  1  N  N  N  18.949  14.896  17.626  -3.598  -2.560  -1.678  C15  R0P   2  
R0P  C17  C3   C  0  1  N  N  N  18.856  14.325  16.208  -3.051  -2.277  -3.079  C17  R0P   3  
R0P  C20  C4   C  0  1  Y  N  N  21.334  15.649  21.666  -5.906  -0.019   1.356  C20  R0P   4  
R0P  C22  C5   C  0  1  Y  N  N  21.143  17.908  21.033  -3.793   0.567   2.084  C22  R0P   5  
R0P  C24  C6   C  0  1  Y  N  N  19.324  21.295  20.737  -0.960   2.009  -0.066  C24  R0P   6  
R0P  C26  C7   C  0  1  Y  N  N  17.873  22.475  22.583  -0.262   4.150  -1.441  C26  R0P   7  
R0P  C28  C8   C  0  1  Y  N  N  15.582  22.055  22.387   1.981   4.687  -1.292  C28  R0P   8  
R0P  C01  C9   C  0  1  N  N  N  12.756  15.861  19.504   5.917  -2.784   1.297  C01  R0P   9  
R0P  C05  C10  C  0  1  N  N  N  14.758  18.049  19.052   4.028  -0.693   1.229  C05  R0P  10  
R0P  C06  C11  C  0  1  N  N  N  16.266  18.223  19.369   2.946   0.058   0.451  C06  R0P  11  
R0P  C07  C12  C  0  1  N  N  N  16.809  19.542  18.751   2.213   1.016   1.392  C07  R0P  12  
R0P  C09  C13  C  0  1  Y  N  N  18.953  20.471  19.676  -0.194   1.206   0.690  C09  R0P  13  
R0P  C12  C14  C  0  1  N  N  N  19.258  17.453  17.809  -1.901  -1.385  -0.260  C12  R0P  14  
R0P  C16  C15  C  0  1  N  N  N  19.983  13.876  17.134  -2.541  -3.484  -2.287  C16  R0P  15  
R0P  C18  C16  C  0  1  Y  N  N  20.178  16.192  19.584  -4.017  -0.956   0.244  C18  R0P  16  
R0P  C19  C17  C  0  1  Y  N  N  20.639  15.229  20.516  -5.396  -0.841   0.371  C19  R0P  17  
R0P  C23  C18  C  0  1  Y  N  N  20.439  17.556  19.855  -3.201  -0.240   1.128  C23  R0P  18  
R0P  C25  C19  C  0  1  Y  N  N  18.141  21.668  21.439  -0.084   3.049  -0.606  C25  R0P  19  
R0P  C29  C20  C  0  1  Y  N  N  15.761  21.249  21.259   2.247   3.622  -0.460  C29  R0P  20  
R0P  C30  C21  C  0  1  Y  N  N  17.092  21.051  20.774   1.203   2.773  -0.099  C30  R0P  21  
R0P  N08  N1   N  0  1  Y  N  N  17.612  20.333  19.714   1.102   1.648   0.677  N08  R0P  22  
R0P  N11  N2   N  0  1  N  N  N  19.867  18.357  18.751  -1.885  -0.533   0.783  N11  R0P  23  
R0P  N14  N3   N  0  1  N  N  N  19.434  16.113  18.302  -3.175  -1.670  -0.594  N14  R0P  24  
R0P  N21  N4   N  0  1  Y  N  N  21.561  16.962  21.885  -5.108   0.650   2.167  N21  R0P  25  
R0P  N27  N5   N  0  1  Y  N  N  16.619  22.633  23.006   0.762   4.919  -1.749  N27  R0P  26  
R0P  O03  O1   O  0  1  N  N  N  14.360  16.004  17.303   5.582  -1.257  -0.826  O03  R0P  27  
R0P  O04  O2   O  0  1  N  N  N  15.437  15.396  19.218   3.800  -2.848  -0.274  O04  R0P  28  
R0P  O13  O3   O  0  1  N  N  N  18.700  17.757  16.805  -0.915  -1.830  -0.816  O13  R0P  29  
R0P  S02  S1   S  0  1  N  N  N  14.369  16.286  18.746   4.800  -1.931   0.150  S02  R0P  30  
R0P  H1   H1   H  0  1  N  N  N  20.943  20.179  18.830   0.089  -0.768   1.450  H1   R0P  31  
R0P  H2   H2   H  0  1  N  N  N  19.613  20.131  17.624  -0.931   0.279   2.465  H2   R0P  32  
R0P  H3   H3   H  0  1  N  N  N  18.218  14.382  18.267  -4.616  -2.941  -1.603  H3   R0P  33  
R0P  H4   H4   H  0  1  N  N  N  19.079  14.966  15.342  -3.709  -2.472  -3.925  H4   R0P  34  
R0P  H5   H5   H  0  1  N  N  N  18.047  13.627  15.949  -2.376  -1.429  -3.194  H5   R0P  35  
R0P  H6   H6   H  0  1  N  N  N  21.688  14.917  22.377  -6.976   0.082   1.462  H6   R0P  36  
R0P  H7   H7   H  0  1  N  N  N  21.344  18.947  21.246  -3.175   1.131   2.767  H7   R0P  37  
R0P  H8   H8   H  0  1  N  N  N  20.331  21.598  20.984  -2.020   1.905  -0.245  H8   R0P  38  
R0P  H9   H9   H  0  1  N  N  N  18.685  22.958  23.106  -1.242   4.373  -1.836  H9   R0P  39  
R0P  H10  H10  H  0  1  N  N  N  14.584  22.215  22.768   2.786   5.349  -1.575  H10  R0P  40  
R0P  H11  H11  H  0  1  N  N  N  12.787  16.080  20.581   6.631  -2.069   1.708  H11  R0P  41  
R0P  H12  H12  H  0  1  N  N  N  11.961  16.457  19.032   5.337  -3.225   2.109  H12  R0P  42  
R0P  H13  H13  H  0  1  N  N  N  12.551  14.791  19.354   6.453  -3.569   0.765  H13  R0P  43  
R0P  H14  H14  H  0  1  N  N  N  14.506  18.636  18.157   4.785   0.012   1.572  H14  R0P  44  
R0P  H15  H15  H  0  1  N  N  N  14.164  18.408  19.906   3.579  -1.190   2.089  H15  R0P  45  
R0P  H16  H16  H  0  1  N  N  N  16.823  17.372  18.951   3.408   0.626  -0.357  H16  R0P  46  
R0P  H17  H17  H  0  1  N  N  N  16.405  18.251  20.460   2.236  -0.656   0.034  H17  R0P  47  
R0P  H18  H18  H  0  1  N  N  N  17.441  19.292  17.886   1.827   0.461   2.247  H18  R0P  48  
R0P  H19  H19  H  0  1  N  N  N  15.957  20.152  18.418   2.904   1.784   1.740  H19  R0P  49  
R0P  H20  H20  H  0  1  N  N  N  19.985  12.855  17.542  -1.531  -3.429  -1.881  H20  R0P  50  
R0P  H21  H21  H  0  1  N  N  N  21.017  14.194  16.935  -2.864  -4.473  -2.612  H21  R0P  51  
R0P  H22  H22  H  0  1  N  N  N  20.458  14.178  20.345  -6.056  -1.385  -0.288  H22  R0P  52  
R0P  H23  H23  H  0  1  N  N  N  14.917  20.788  20.767   3.249   3.447  -0.095  H23  R0P  53  
#   #
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
R0P  C17  C16  SING  N  N   1  
R0P  C17  C15  SING  N  N   2  
R0P  O13  C12  DOUB  N  N   3  
R0P  C16  C15  SING  N  N   4  
R0P  O03  S02  DOUB  N  N   5  
R0P  C15  N14  SING  N  N   6  
R0P  C12  N14  SING  N  N   7  
R0P  C12  N11  SING  N  N   8  
R0P  N14  C18  SING  N  N   9  
R0P  C10  N11  SING  N  N  10  
R0P  C10  C09  SING  N  N  11  
R0P  S02  C05  SING  N  N  12  
R0P  S02  O04  DOUB  N  N  13  
R0P  S02  C01  SING  N  N  14  
R0P  C07  C06  SING  N  N  15  
R0P  C07  N08  SING  N  N  16  
R0P  N11  C23  SING  N  N  17  
R0P  C05  C06  SING  N  N  18  
R0P  C18  C23  DOUB  Y  N  19  
R0P  C18  C19  SING  Y  N  20  
R0P  C09  N08  SING  Y  N  21  
R0P  C09  C24  DOUB  Y  N  22  
R0P  N08  C30  SING  Y  N  23  
R0P  C23  C22  SING  Y  N  24  
R0P  C19  C20  DOUB  Y  N  25  
R0P  C24  C25  SING  Y  N  26  
R0P  C30  C29  DOUB  Y  N  27  
R0P  C30  C25  SING  Y  N  28  
R0P  C22  N21  DOUB  Y  N  29  
R0P  C29  C28  SING  Y  N  30  
R0P  C25  C26  DOUB  Y  N  31  
R0P  C20  N21  SING  Y  N  32  
R0P  C28  N27  DOUB  Y  N  33  
R0P  C26  N27  SING  Y  N  34  
R0P  C10  H1   SING  N  N  35  
R0P  C10  H2   SING  N  N  36  
R0P  C15  H3   SING  N  N  37  
R0P  C17  H4   SING  N  N  38  
R0P  C17  H5   SING  N  N  39  
R0P  C20  H6   SING  N  N  40  
R0P  C22  H7   SING  N  N  41  
R0P  C24  H8   SING  N  N  42  
R0P  C26  H9   SING  N  N  43  
R0P  C28  H10  SING  N  N  44  
R0P  C01  H11  SING  N  N  45  
R0P  C01  H12  SING  N  N  46  
R0P  C01  H13  SING  N  N  47  
R0P  C05  H14  SING  N  N  48  
R0P  C05  H15  SING  N  N  49  
R0P  C06  H16  SING  N  N  50  
R0P  C06  H17  SING  N  N  51  
R0P  C07  H18  SING  N  N  52  
R0P  C07  H19  SING  N  N  53  
R0P  C16  H20  SING  N  N  54  
R0P  C16  H21  SING  N  N  55  
R0P  C19  H22  SING  N  N  56  
R0P  C29  H23  SING  N  N  57  
#   #
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
R0P  SMILES            ACDLabs               12.01  "C(N3C(N(C1CC1)c2c3cncc2)=O)c5cc4cnccc4n5CCCS(C)(=O)=O"  
R0P  InChI             InChI                 1.03   "InChI=1S/C21H23N5O3S/c1-30(28,29)10-2-9-24-17(11-15-12-22-7-5-18(15)24)14-25-20-13-23-8-6-19(20)26(21(25)27)16-3-4-16/h5-8,11-13,16H,2-4,9-10,14H2,1H3"  
R0P  InChIKey          InChI                 1.03   HPUMCVZMWTYLTM-UHFFFAOYSA-N  
R0P  SMILES_CANONICAL  CACTVS                3.385  "C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)cc5cnccc15"  
R0P  SMILES            CACTVS                3.385  "C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)cc5cnccc15"  
R0P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CS(=O)(=O)CCCn1c2ccncc2cc1CN3c4cnccc4N(C3=O)C5CC5"  
R0P  SMILES            "OpenEye OEToolkits"  2.0.7  "CS(=O)(=O)CCCn1c2ccncc2cc1CN3c4cnccc4N(C3=O)C5CC5"  
#   #
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
R0P  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one"  
R0P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-cyclopropyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-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
R0P  "Create component"  2020-01-21  RCSB  
R0P  "Initial release"   2020-05-27  RCSB  
##
