data_50Y
# 
_chem_comp.id                                    50Y 
_chem_comp.name                                  "N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-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                               "C22 H30 N6 O2" 
_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                        410.513 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     50Y 
_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        5CF4 
_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 
50Y C17 C1  C 0 1 N N N 0.642  45.644 1.153  0.274  -2.380 1.289  C17 50Y 1  
50Y C16 C2  C 0 1 N N N -0.336 46.653 1.637  1.193  -1.905 0.162  C16 50Y 2  
50Y C15 C3  C 0 1 N N N -0.909 48.531 -0.902 3.779  -0.224 0.321  C15 50Y 3  
50Y C20 C4  C 0 1 N N N -0.811 47.623 -3.361 4.670  -1.970 -1.126 C20 50Y 4  
50Y C21 C5  C 0 1 N N N -0.176 49.982 -2.569 3.575  -2.526 1.094  C21 50Y 5  
50Y C22 C6  C 0 1 N N N -0.538 46.182 -3.120 4.063  -1.522 -2.457 C22 50Y 6  
50Y C23 C7  C 0 1 N N N -1.929 46.644 -3.388 5.372  -0.900 -1.965 C23 50Y 7  
50Y C24 C8  C 0 1 N N N -1.083 50.926 -3.279 2.476  -3.508 0.684  C24 50Y 8  
50Y C11 C9  C 0 1 Y N N -6.714 44.405 0.141  -1.380 4.673  0.012  C11 50Y 9  
50Y C27 C10 C 0 1 N N N -3.577 43.148 5.808  -5.329 -0.576 -0.236 C27 50Y 10 
50Y C1  C11 C 0 1 Y N N -3.670 46.310 0.135  0.681  1.721  0.137  C1  50Y 11 
50Y C2  C12 C 0 1 Y N N -2.731 46.073 1.149  0.181  0.405  0.104  C2  50Y 12 
50Y N3  N1  N 0 1 Y N N -2.881 45.329 2.249  -1.130 0.185  0.023  N3  50Y 13 
50Y C4  C13 C 0 1 Y N N -4.045 44.679 2.413  -2.010 1.167  -0.029 C4  50Y 14 
50Y C5  C14 C 0 1 Y N N -5.032 44.732 1.402  -1.596 2.513  -0.001 C5  50Y 15 
50Y C6  C15 C 0 1 Y N N -4.856 45.547 0.281  -0.228 2.798  0.083  C6  50Y 16 
50Y C7  C16 C 0 1 Y N N -3.084 47.253 -0.760 2.085  1.633  0.222  C7  50Y 17 
50Y C8  C17 C 0 1 Y N N -1.817 47.527 -0.297 2.417  0.312  0.240  C8  50Y 18 
50Y N9  N2  N 0 1 Y N N -1.590 46.786 0.860  1.258  -0.442 0.168  N9  50Y 19 
50Y N10 N3  N 0 1 Y N N -6.221 44.022 1.294  -2.245 3.703  -0.046 N10 50Y 20 
50Y N12 N4  N 0 1 Y N N -5.953 45.325 -0.518 -0.119 4.163  0.093  N12 50Y 21 
50Y N13 N5  N 0 1 N N N -4.233 44.017 3.566  -3.360 0.870  -0.112 N13 50Y 22 
50Y C14 C18 C 0 1 N N N -6.271 45.952 -1.796 1.125  4.934  0.175  C14 50Y 23 
50Y O18 O1  O 0 1 N N N -0.497 49.418 -0.165 4.709  0.515  0.586  O18 50Y 24 
50Y N19 N6  N 0 1 N N N -0.652 48.597 -2.236 4.002  -1.535 0.103  N19 50Y 25 
50Y C25 C19 C 0 1 N N N 0.108  50.362 -3.980 2.167  -2.383 1.674  C25 50Y 26 
50Y C26 C20 C 0 1 N N N -3.285 44.099 4.665  -3.802 -0.526 -0.142 C26 50Y 27 
50Y C28 C21 C 0 1 N N N -3.052 43.650 7.128  -5.791 -2.034 -0.267 C28 50Y 28 
50Y O29 O2  O 0 1 N N N -3.848 44.767 7.508  -7.216 -2.080 -0.355 O29 50Y 29 
50Y C30 C22 C 0 1 N N N -3.432 45.357 8.736  -7.754 -3.404 -0.390 C30 50Y 30 
50Y H1  H1  H 0 1 N N N 1.524  45.643 1.810  -0.711 -1.929 1.168  H1  50Y 31 
50Y H2  H2  H 0 1 N N N 0.176  44.648 1.163  0.184  -3.465 1.252  H2  50Y 32 
50Y H3  H3  H 0 1 N N N 0.950  45.895 0.127  0.694  -2.082 2.250  H3  50Y 33 
50Y H4  H4  H 0 1 N N N 0.165  47.632 1.633  2.193  -2.314 0.312  H4  50Y 34 
50Y H5  H5  H 0 1 N N N -0.609 46.385 2.668  0.800  -2.248 -0.796 H5  50Y 35 
50Y H6  H6  H 0 1 N N N -0.497 47.998 -4.346 5.126  -2.960 -1.089 H6  50Y 36 
50Y H7  H7  H 0 1 N N N 0.483  50.441 -1.817 4.358  -2.895 1.757  H7  50Y 37 
50Y H8  H8  H 0 1 N N N -0.257 45.836 -2.114 4.120  -2.216 -3.296 H8  50Y 38 
50Y H9  H9  H 0 1 N N N 0.000  45.590 -3.875 3.167  -0.904 -2.418 H9  50Y 39 
50Y H10 H10 H 0 1 N N N -2.676 46.639 -2.580 5.336  0.127  -1.603 H10 50Y 40 
50Y H11 H11 H 0 1 N N N -2.418 46.393 -4.341 6.290  -1.186 -2.480 H11 50Y 41 
50Y H12 H12 H 0 1 N N N -1.103 51.989 -2.995 2.071  -3.417 -0.324 H12 50Y 42 
50Y H13 H13 H 0 1 N N N -2.095 50.605 -3.568 2.536  -4.523 1.077  H13 50Y 43 
50Y H14 H14 H 0 1 N N N -7.644 44.024 -0.254 -1.624 5.725  -0.005 H14 50Y 44 
50Y H15 H15 H 0 1 N N N -4.666 43.018 5.889  -5.762 -0.075 0.630  H15 50Y 45 
50Y H16 H16 H 0 1 N N N -3.107 42.178 5.588  -5.653 -0.072 -1.147 H16 50Y 46 
50Y H17 H17 H 0 1 N N N -3.549 47.675 -1.639 2.774  2.464  0.266  H17 50Y 47 
50Y H18 H18 H 0 1 N N N -5.110 44.331 3.929  -4.013 1.587  -0.151 H18 50Y 48 
50Y H19 H19 H 0 1 N N N -5.467 46.650 -2.072 1.367  5.123  1.220  H19 50Y 49 
50Y H20 H20 H 0 1 N N N -6.366 45.177 -2.571 1.933  4.369  -0.289 H20 50Y 50 
50Y H21 H21 H 0 1 N N N -7.220 46.501 -1.709 0.999  5.883  -0.346 H21 50Y 51 
50Y H22 H22 H 0 1 N N N -0.026 49.625 -4.786 2.022  -2.658 2.719  H22 50Y 52 
50Y H23 H23 H 0 1 N N N 0.966  51.009 -4.213 1.557  -1.552 1.318  H23 50Y 53 
50Y H24 H24 H 0 1 N N N -2.282 43.871 4.274  -3.478 -1.029 0.769  H24 50Y 54 
50Y H25 H25 H 0 1 N N N -3.300 45.126 5.058  -3.368 -1.026 -1.008 H25 50Y 55 
50Y H26 H26 H 0 1 N N N -3.128 42.858 7.888  -5.357 -2.534 -1.133 H26 50Y 56 
50Y H27 H27 H 0 1 N N N -2.001 43.957 7.022  -5.466 -2.537 0.644  H27 50Y 57 
50Y H28 H28 H 0 1 N N N -4.084 46.211 8.973  -8.840 -3.353 -0.457 H28 50Y 58 
50Y H29 H29 H 0 1 N N N -3.498 44.611 9.542  -7.361 -3.932 -1.258 H29 50Y 59 
50Y H30 H30 H 0 1 N N N -2.393 45.705 8.642  -7.470 -3.935 0.518  H30 50Y 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 
50Y C25 C24 SING N N 1  
50Y C25 C21 SING N N 2  
50Y C23 C20 SING N N 3  
50Y C23 C22 SING N N 4  
50Y C20 C22 SING N N 5  
50Y C20 N19 SING N N 6  
50Y C24 C21 SING N N 7  
50Y C21 N19 SING N N 8  
50Y N19 C15 SING N N 9  
50Y C14 N12 SING N N 10 
50Y C15 C8  SING N N 11 
50Y C15 O18 DOUB N N 12 
50Y C7  C8  DOUB Y N 13 
50Y C7  C1  SING Y N 14 
50Y N12 C11 SING Y N 15 
50Y N12 C6  SING Y N 16 
50Y C8  N9  SING Y N 17 
50Y C1  C6  DOUB Y N 18 
50Y C1  C2  SING Y N 19 
50Y C11 N10 DOUB Y N 20 
50Y C6  C5  SING Y N 21 
50Y N9  C2  SING Y N 22 
50Y N9  C16 SING N N 23 
50Y C2  N3  DOUB Y N 24 
50Y C17 C16 SING N N 25 
50Y N10 C5  SING Y N 26 
50Y C5  C4  DOUB Y N 27 
50Y N3  C4  SING Y N 28 
50Y C4  N13 SING N N 29 
50Y N13 C26 SING N N 30 
50Y C26 C27 SING N N 31 
50Y C27 C28 SING N N 32 
50Y C28 O29 SING N N 33 
50Y O29 C30 SING N N 34 
50Y C17 H1  SING N N 35 
50Y C17 H2  SING N N 36 
50Y C17 H3  SING N N 37 
50Y C16 H4  SING N N 38 
50Y C16 H5  SING N N 39 
50Y C20 H6  SING N N 40 
50Y C21 H7  SING N N 41 
50Y C22 H8  SING N N 42 
50Y C22 H9  SING N N 43 
50Y C23 H10 SING N N 44 
50Y C23 H11 SING N N 45 
50Y C24 H12 SING N N 46 
50Y C24 H13 SING N N 47 
50Y C11 H14 SING N N 48 
50Y C27 H15 SING N N 49 
50Y C27 H16 SING N N 50 
50Y C7  H17 SING N N 51 
50Y N13 H18 SING N N 52 
50Y C14 H19 SING N N 53 
50Y C14 H20 SING N N 54 
50Y C14 H21 SING N N 55 
50Y C25 H22 SING N N 56 
50Y C25 H23 SING N N 57 
50Y C26 H24 SING N N 58 
50Y C26 H25 SING N N 59 
50Y C28 H26 SING N N 60 
50Y C28 H27 SING N N 61 
50Y C30 H28 SING N N 62 
50Y C30 H29 SING N N 63 
50Y C30 H30 SING N N 64 
# 
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 
50Y SMILES           ACDLabs              12.01 "CCn5c1c(c2c(c(n1)NCCCOC)ncn2C)cc5C(=O)N(C3CC3)C4CC4"                                                                                                 
50Y InChI            InChI                1.03  "InChI=1S/C22H30N6O2/c1-4-27-17(22(29)28(14-6-7-14)15-8-9-15)12-16-19-18(24-13-26(19)2)20(25-21(16)27)23-10-5-11-30-3/h12-15H,4-11H2,1-3H3,(H,23,25)" 
50Y InChIKey         InChI                1.03  LGLQLJMRIVMMGZ-UHFFFAOYSA-N                                                                                                                           
50Y SMILES_CANONICAL CACTVS               3.385 "CCn1c(cc2c1nc(NCCCOC)c3ncn(C)c23)C(=O)N(C4CC4)C5CC5"                                                                                                 
50Y SMILES           CACTVS               3.385 "CCn1c(cc2c1nc(NCCCOC)c3ncn(C)c23)C(=O)N(C4CC4)C5CC5"                                                                                                 
50Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCn1c(cc2c1nc(c3c2n(cn3)C)NCCCOC)C(=O)N(C4CC4)C5CC5"                                                                                                 
50Y SMILES           "OpenEye OEToolkits" 1.9.2 "CCn1c(cc2c1nc(c3c2n(cn3)C)NCCCOC)C(=O)N(C4CC4)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 
50Y "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-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 
50Y "Create component" 2015-07-08 RCSB 
50Y "Initial release"  2015-08-26 RCSB 
# 
