data_50V
# 
_chem_comp.id                                    50V 
_chem_comp.name                                  "N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H28 N8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-07-08 
_chem_comp.pdbx_modified_date                    2015-08-21 
_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                        432.521 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     50V 
_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        5CF8 
_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 
50V N14 N1  N 0 1 Y N N -1.653 46.852 0.709  -0.901 0.688  0.472  N14 50V 1  
50V C13 C1  C 0 1 Y N N -1.880 47.435 -0.534 -2.175 0.158  0.575  C13 50V 2  
50V C18 C2  C 0 1 N N N -0.428 46.880 1.526  -0.560 2.110  0.561  C18 50V 3  
50V C15 C3  C 0 1 N N N -0.901 48.350 -1.157 -3.405 0.929  0.786  C15 50V 4  
50V C19 C4  C 0 1 N N N 0.461  45.711 1.151  0.961  2.267  0.611  C19 50V 5  
50V C20 C5  C 0 1 N N N -0.105 49.552 -3.117 -4.883 0.652  -1.132 C20 50V 6  
50V C21 C6  C 0 1 N N N -1.149 47.270 -3.408 -3.894 2.913  -0.542 C21 50V 7  
50V C22 C7  C 0 1 N N N -0.850 50.362 -4.119 -4.915 -0.852 -0.853 C22 50V 8  
50V C23 C8  C 0 1 N N N -0.554 50.929 -2.771 -6.127 0.016  -0.509 C23 50V 9  
50V C24 C9  C 0 1 N N N -0.769 45.874 -3.058 -2.730 3.343  -1.437 C24 50V 10 
50V C11 C10 C 0 1 N N N -6.382 45.832 -1.763 -1.789 -4.604 0.117  C11 50V 11 
50V C12 C11 C 0 1 Y N N -3.120 47.057 -0.985 -2.102 -1.196 0.449  C12 50V 12 
50V C27 C12 C 0 1 Y N N -3.715 43.458 5.815  3.431  1.057  0.009  C27 50V 13 
50V C1  C13 C 0 1 Y N N -3.691 46.211 0.004  -0.747 -1.536 0.261  C1  50V 14 
50V C2  C14 C 0 1 Y N N -2.755 46.112 1.044  -0.009 -0.337 0.278  C2  50V 15 
50V N3  N2  N 0 1 Y N N -2.840 45.393 2.169  1.313  -0.358 0.125  N3  50V 16 
50V C4  C15 C 0 1 Y N N -3.962 44.694 2.366  1.987  -1.479 -0.052 C4  50V 17 
50V C5  C16 C 0 1 Y N N -4.993 44.699 1.399  1.327  -2.723 -0.088 C5  50V 18 
50V C6  C17 C 0 1 Y N N -4.864 45.467 0.241  -0.064 -2.755 0.075  C6  50V 19 
50V N7  N3  N 0 1 N N N -4.129 44.043 3.568  3.363  -1.432 -0.205 N7  50V 20 
50V N8  N4  N 0 1 Y N N -6.214 44.043 1.410  1.736  -4.005 -0.250 N8  50V 21 
50V C9  C18 C 0 1 Y N N -6.779 44.413 0.281  0.706  -4.799 -0.204 C9  50V 22 
50V N10 N5  N 0 1 Y N N -6.028 45.267 -0.468 -0.428 -4.073 0.004  N10 50V 23 
50V N16 N6  N 0 1 N N N -0.789 48.390 -2.501 -4.042 1.482  -0.265 N16 50V 24 
50V O17 O1  O 0 1 N N N -0.285 49.118 -0.428 -3.850 1.070  1.910  O17 50V 25 
50V C25 C19 C 0 1 N N N -0.050 46.593 -4.151 -2.685 3.628  0.065  C25 50V 26 
50V C26 C20 C 0 1 Y N N -3.247 44.052 4.650  4.029  -0.201 -0.171 C26 50V 27 
50V C28 C21 C 0 1 Y N N -2.786 43.716 6.772  4.409  1.990  -0.019 C28 50V 28 
50V N29 N7  N 0 1 Y N N -1.790 44.389 6.170  5.584  1.352  -0.205 N29 50V 29 
50V N30 N8  N 0 1 Y N N -2.053 44.620 4.837  5.323  -0.021 -0.303 N30 50V 30 
50V C31 C22 C 0 1 N N N -2.783 43.392 8.227  4.221  3.478  0.128  C31 50V 31 
50V C32 C23 C 0 1 N N N -0.528 44.851 6.747  6.902  1.986  -0.298 C32 50V 32 
50V H1  H1  H 0 1 N N N 0.111  47.822 1.346  -0.950 2.632  -0.313 H1  50V 33 
50V H2  H2  H 0 1 N N N -0.696 46.809 2.590  -0.998 2.533  1.464  H2  50V 34 
50V H3  H3  H 0 1 N N N 1.375  45.734 1.762  1.360  1.677  1.436  H3  50V 35 
50V H4  H4  H 0 1 N N N -0.077 44.769 1.331  1.394  1.917  -0.327 H4  50V 36 
50V H5  H5  H 0 1 N N N 0.730  45.782 0.087  1.214  3.317  0.758  H5  50V 37 
50V H6  H6  H 0 1 N N N 0.972  49.432 -3.303 -4.948 0.973  -2.171 H6  50V 38 
50V H7  H7  H 0 1 N N N -2.096 47.384 -3.956 -4.824 3.476  -0.621 H7  50V 39 
50V H8  H8  H 0 1 N N N -0.331 50.753 -5.006 -5.002 -1.521 -1.710 H8  50V 40 
50V H9  H9  H 0 1 N N N -1.882 50.092 -4.388 -4.311 -1.224 -0.026 H9  50V 41 
50V H10 H10 H 0 1 N N N 0.184  51.738 -2.664 -6.320 0.215  0.545  H10 50V 42 
50V H11 H11 H 0 1 N N N -1.367 51.077 -2.045 -7.011 -0.082 -1.139 H11 50V 43 
50V H12 H12 H 0 1 N N N -1.447 45.042 -3.300 -2.075 2.561  -1.821 H12 50V 44 
50V H13 H13 H 0 1 N N N -0.257 45.665 -2.107 -2.895 4.188  -2.106 H13 50V 45 
50V H14 H14 H 0 1 N N N -7.381 45.478 -2.057 -2.246 -4.648 -0.871 H14 50V 46 
50V H15 H15 H 0 1 N N N -6.387 46.930 -1.695 -1.754 -5.606 0.546  H15 50V 47 
50V H16 H16 H 0 1 N N N -5.645 45.515 -2.515 -2.380 -3.954 0.763  H16 50V 48 
50V H17 H17 H 0 1 N N N -3.577 47.349 -1.919 -2.932 -1.886 0.487  H17 50V 49 
50V H18 H18 H 0 1 N N N -4.633 42.902 5.936  2.376  1.245  0.143  H18 50V 50 
50V H19 H19 H 0 1 N N N -4.968 43.509 3.677  3.865  -2.252 -0.336 H19 50V 51 
50V H20 H20 H 0 1 N N N -7.756 44.069 -0.026 0.746  -5.874 -0.305 H20 50V 52 
50V H21 H21 H 0 1 N N N -0.198 46.291 -5.198 -2.820 4.661  0.385  H21 50V 53 
50V H22 H22 H 0 1 N N N 0.992  46.914 -4.006 -2.000 3.034  0.670  H22 50V 54 
50V H23 H23 H 0 1 N N N -2.308 42.412 8.384  4.289  3.750  1.181  H23 50V 55 
50V H24 H24 H 0 1 N N N -2.220 44.163 8.773  4.996  3.999  -0.433 H24 50V 56 
50V H25 H25 H 0 1 N N N -3.818 43.362 8.598  3.241  3.760  -0.258 H25 50V 57 
50V H26 H26 H 0 1 N N N 0.069  45.353 5.971  7.342  2.056  0.697  H26 50V 58 
50V H27 H27 H 0 1 N N N -0.735 45.558 7.564  7.548  1.387  -0.939 H27 50V 59 
50V H28 H28 H 0 1 N N N 0.032  43.990 7.141  6.795  2.985  -0.719 H28 50V 60 
# 
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 
50V C25 C21 SING N N 1  
50V C25 C24 SING N N 2  
50V C22 C20 SING N N 3  
50V C22 C23 SING N N 4  
50V C21 C24 SING N N 5  
50V C21 N16 SING N N 6  
50V C20 C23 SING N N 7  
50V C20 N16 SING N N 8  
50V N16 C15 SING N N 9  
50V C11 N10 SING N N 10 
50V C15 C13 SING N N 11 
50V C15 O17 DOUB N N 12 
50V C12 C13 DOUB Y N 13 
50V C12 C1  SING Y N 14 
50V C13 N14 SING Y N 15 
50V N10 C6  SING Y N 16 
50V N10 C9  SING Y N 17 
50V C1  C6  DOUB Y N 18 
50V C1  C2  SING Y N 19 
50V C6  C5  SING Y N 20 
50V C9  N8  DOUB Y N 21 
50V N14 C2  SING Y N 22 
50V N14 C18 SING N N 23 
50V C2  N3  DOUB Y N 24 
50V C19 C18 SING N N 25 
50V C5  N8  SING Y N 26 
50V C5  C4  DOUB Y N 27 
50V N3  C4  SING Y N 28 
50V C4  N7  SING N N 29 
50V N7  C26 SING N N 30 
50V C26 N30 DOUB Y N 31 
50V C26 C27 SING Y N 32 
50V N30 N29 SING Y N 33 
50V C27 C28 DOUB Y N 34 
50V N29 C32 SING N N 35 
50V N29 C28 SING Y N 36 
50V C28 C31 SING N N 37 
50V C18 H1  SING N N 38 
50V C18 H2  SING N N 39 
50V C19 H3  SING N N 40 
50V C19 H4  SING N N 41 
50V C19 H5  SING N N 42 
50V C20 H6  SING N N 43 
50V C21 H7  SING N N 44 
50V C22 H8  SING N N 45 
50V C22 H9  SING N N 46 
50V C23 H10 SING N N 47 
50V C23 H11 SING N N 48 
50V C24 H12 SING N N 49 
50V C24 H13 SING N N 50 
50V C11 H14 SING N N 51 
50V C11 H15 SING N N 52 
50V C11 H16 SING N N 53 
50V C12 H17 SING N N 54 
50V C27 H18 SING N N 55 
50V N7  H19 SING N N 56 
50V C9  H20 SING N N 57 
50V C25 H21 SING N N 58 
50V C25 H22 SING N N 59 
50V C31 H23 SING N N 60 
50V C31 H24 SING N N 61 
50V C31 H25 SING N N 62 
50V C32 H26 SING N N 63 
50V C32 H27 SING N N 64 
50V C32 H28 SING N N 65 
# 
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 
50V SMILES           ACDLabs              12.01 "n1(c4c(cc1C(=O)N(C2CC2)C3CC3)c6c(c(n4)Nc5cc(C)n(C)n5)ncn6C)CC"                                                                                                       
50V InChI            InChI                1.03  "InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)" 
50V InChIKey         InChI                1.03  JCINBYQJBYJGDM-UHFFFAOYSA-N                                                                                                                                           
50V SMILES_CANONICAL CACTVS               3.385 "CCn1c(cc2c1nc(Nc3cc(C)n(C)n3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6"                                                                                                         
50V SMILES           CACTVS               3.385 "CCn1c(cc2c1nc(Nc3cc(C)n(C)n3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6"                                                                                                         
50V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCn1c(cc2c1nc(c3c2n(cn3)C)Nc4cc(n(n4)C)C)C(=O)N(C5CC5)C6CC6"                                                                                                         
50V SMILES           "OpenEye OEToolkits" 1.9.2 "CCn1c(cc2c1nc(c3c2n(cn3)C)Nc4cc(n(n4)C)C)C(=O)N(C5CC5)C6CC6"                                                                                                         
# 
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 
50V "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
50V "Create component" 2015-07-08 RCSB 
50V "Initial release"  2015-08-26 RCSB 
# 
