data_50W
# 
_chem_comp.id                                    50W 
_chem_comp.name                                  "N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-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 H27 N7 O S" 
_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                        449.572 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     50W 
_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        5CF5 
_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 
50W C13 C1  C 0 1 N N N -0.973 48.317 -1.231 -0.973 48.317 -1.231 C13 50W 1  
50W C17 C2  C 0 1 N N N 0.529  45.844 0.971  0.529  45.844 0.971  C17 50W 2  
50W C16 C3  C 0 1 N N N -0.479 46.864 1.421  -0.479 46.864 1.421  C16 50W 3  
50W C20 C4  C 0 1 N N N -0.069 49.395 -3.202 -0.069 49.395 -3.202 C20 50W 4  
50W C21 C5  C 0 1 N N N -1.203 47.143 -3.463 -1.203 47.143 -3.463 C21 50W 5  
50W C22 C6  C 0 1 N N N -0.778 45.753 -3.141 -0.778 45.753 -3.141 C22 50W 6  
50W C23 C7  C 0 1 N N N -0.149 46.482 -4.281 -0.149 46.482 -4.281 C23 50W 7  
50W C24 C8  C 0 1 N N N -0.749 50.208 -4.250 -0.749 50.208 -4.250 C24 50W 8  
50W C11 C9  C 0 1 Y N N -1.983 47.441 -0.597 -1.983 47.441 -0.597 C11 50W 9  
50W C1  C10 C 0 1 Y N N -3.772 46.191 -0.061 -3.772 46.191 -0.061 C1  50W 10 
50W C2  C11 C 0 1 Y N N -2.803 46.036 0.941  -2.803 46.036 0.941  C2  50W 11 
50W N3  N1  N 0 1 Y N N -2.874 45.295 2.055  -2.874 45.295 2.055  N3  50W 12 
50W C4  C12 C 0 1 Y N N -4.011 44.623 2.277  -4.011 44.623 2.277  C4  50W 13 
50W C5  C13 C 0 1 Y N N -5.058 44.645 1.320  -5.058 44.645 1.320  C5  50W 14 
50W C6  C14 C 0 1 Y N N -4.945 45.431 0.176  -4.945 45.431 0.176  C6  50W 15 
50W N7  N2  N 0 1 Y N N -6.250 43.938 1.304  -6.250 43.938 1.304  N7  50W 16 
50W C8  C15 C 0 1 Y N N -6.809 44.290 0.171  -6.809 44.290 0.171  C8  50W 17 
50W N9  N3  N 0 1 Y N N -6.091 45.191 -0.552 -6.091 45.191 -0.552 N9  50W 18 
50W C10 C16 C 0 1 Y N N -3.232 47.085 -1.023 -3.232 47.085 -1.023 C10 50W 19 
50W N12 N4  N 0 1 Y N N -1.712 46.805 0.610  -1.712 46.805 0.610  N12 50W 20 
50W C14 C17 C 0 1 N N N -6.471 45.755 -1.844 -6.471 45.755 -1.844 C14 50W 21 
50W N15 N5  N 0 1 N N N -4.201 44.019 3.514  -4.201 44.019 3.514  N15 50W 22 
50W N18 N6  N 0 1 N N N -0.807 48.273 -2.574 -0.807 48.273 -2.574 N18 50W 23 
50W O19 O1  O 0 1 N N N -0.374 49.124 -0.523 -0.374 49.124 -0.523 O19 50W 24 
50W C25 C18 C 0 1 N N N -0.482 50.795 -2.902 -0.482 50.795 -2.902 C25 50W 25 
50W C26 C19 C 0 1 Y N N -3.321 44.053 4.557  -3.321 44.053 4.557  C26 50W 26 
50W N27 N7  N 0 1 Y N N -3.632 43.497 5.697  -3.632 43.497 5.697  N27 50W 27 
50W S28 S1  S 0 1 Y N N -1.831 44.936 4.557  -1.831 44.936 4.557  S28 50W 28 
50W C29 C20 C 0 1 Y N N -2.674 43.777 6.650  -2.674 43.777 6.650  C29 50W 29 
50W C30 C21 C 0 1 Y N N -1.625 44.542 6.234  -1.625 44.542 6.234  C30 50W 30 
50W C31 C22 C 0 1 N N N -2.846 43.179 8.008  -2.846 43.179 8.008  C31 50W 31 
50W C32 C23 C 0 1 N N N -0.474 45.124 7.009  -0.474 45.124 7.009  C32 50W 32 
50W H1  H1  H 0 1 N N N 1.431  45.918 1.596  1.431  45.918 1.597  H1  50W 33 
50W H2  H2  H 0 1 N N N 0.098  44.836 1.067  0.098  44.836 1.067  H2  50W 34 
50W H3  H3  H 0 1 N N N 0.795  46.031 -0.080 0.795  46.031 -0.080 H3  50W 35 
50W H4  H4  H 0 1 N N N -0.038 47.867 1.327  -0.038 47.867 1.327  H4  50W 36 
50W H5  H5  H 0 1 N N N -0.735 46.673 2.474  -0.735 46.673 2.474  H5  50W 37 
50W H6  H6  H 0 1 N N N 1.010  49.237 -3.347 1.010  49.237 -3.347 H6  50W 38 
50W H7  H7  H 0 1 N N N -2.187 47.240 -3.944 -2.187 47.240 -3.944 H7  50W 39 
50W H8  H8  H 0 1 N N N -1.458 44.911 -3.335 -1.459 44.911 -3.335 H8  50W 40 
50W H9  H9  H 0 1 N N N -0.197 45.553 -2.229 -0.197 45.553 -2.228 H9  50W 41 
50W H10 H10 H 0 1 N N N -0.366 46.177 -5.316 -0.366 46.177 -5.315 H10 50W 42 
50W H11 H11 H 0 1 N N N 0.896  46.819 -4.209 0.896  46.819 -4.209 H11 50W 43 
50W H12 H12 H 0 1 N N N -0.184 50.561 -5.125 -0.184 50.561 -5.126 H12 50W 44 
50W H13 H13 H 0 1 N N N -1.779 49.967 -4.551 -1.779 49.967 -4.551 H13 50W 45 
50W H14 H14 H 0 1 N N N -7.759 43.898 -0.160 -7.759 43.898 -0.160 H14 50W 46 
50W H15 H15 H 0 1 N N N -3.719 47.422 -1.926 -3.719 47.422 -1.926 H15 50W 47 
50W H16 H16 H 0 1 N N N -5.693 46.455 -2.182 -5.693 46.455 -2.182 H16 50W 48 
50W H17 H17 H 0 1 N N N -6.580 44.945 -2.580 -6.580 44.945 -2.580 H17 50W 49 
50W H18 H18 H 0 1 N N N -7.427 46.290 -1.743 -7.427 46.290 -1.743 H18 50W 50 
50W H19 H19 H 0 1 N N N -5.055 43.517 3.652  -5.055 43.517 3.652  H19 50W 51 
50W H20 H20 H 0 1 N N N 0.279  51.580 -2.785 0.279  51.580 -2.785 H20 50W 52 
50W H21 H21 H 0 1 N N N -1.316 50.987 -2.210 -1.316 50.986 -2.210 H21 50W 53 
50W H22 H22 H 0 1 N N N -3.765 42.575 8.030  -3.765 42.575 8.030  H22 50W 54 
50W H23 H23 H 0 1 N N N -1.982 42.539 8.239  -1.982 42.539 8.239  H23 50W 55 
50W H24 H24 H 0 1 N N N -2.918 43.982 8.756  -2.918 43.982 8.756  H24 50W 56 
50W H25 H25 H 0 1 N N N 0.124  45.770 6.349  0.124  45.770 6.349  H25 50W 57 
50W H26 H26 H 0 1 N N N -0.861 45.717 7.850  -0.861 45.717 7.850  H26 50W 58 
50W H27 H27 H 0 1 N N N 0.157  44.310 7.394  0.157  44.310 7.394  H27 50W 59 
# 
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 
50W C23 C21 SING N N 1  
50W C23 C22 SING N N 2  
50W C24 C20 SING N N 3  
50W C24 C25 SING N N 4  
50W C21 C22 SING N N 5  
50W C21 N18 SING N N 6  
50W C20 C25 SING N N 7  
50W C20 N18 SING N N 8  
50W N18 C13 SING N N 9  
50W C14 N9  SING N N 10 
50W C13 C11 SING N N 11 
50W C13 O19 DOUB N N 12 
50W C10 C11 DOUB Y N 13 
50W C10 C1  SING Y N 14 
50W C11 N12 SING Y N 15 
50W N9  C8  SING Y N 16 
50W N9  C6  SING Y N 17 
50W C1  C6  DOUB Y N 18 
50W C1  C2  SING Y N 19 
50W C8  N7  DOUB Y N 20 
50W C6  C5  SING Y N 21 
50W N12 C2  SING Y N 22 
50W N12 C16 SING N N 23 
50W C2  N3  DOUB Y N 24 
50W C17 C16 SING N N 25 
50W N7  C5  SING Y N 26 
50W C5  C4  DOUB Y N 27 
50W N3  C4  SING Y N 28 
50W C4  N15 SING N N 29 
50W N15 C26 SING N N 30 
50W C26 S28 SING Y N 31 
50W C26 N27 DOUB Y N 32 
50W S28 C30 SING Y N 33 
50W N27 C29 SING Y N 34 
50W C30 C29 DOUB Y N 35 
50W C30 C32 SING N N 36 
50W C29 C31 SING N N 37 
50W C17 H1  SING N N 38 
50W C17 H2  SING N N 39 
50W C17 H3  SING N N 40 
50W C16 H4  SING N N 41 
50W C16 H5  SING N N 42 
50W C20 H6  SING N N 43 
50W C21 H7  SING N N 44 
50W C22 H8  SING N N 45 
50W C22 H9  SING N N 46 
50W C23 H10 SING N N 47 
50W C23 H11 SING N N 48 
50W C24 H12 SING N N 49 
50W C24 H13 SING N N 50 
50W C8  H14 SING N N 51 
50W C10 H15 SING N N 52 
50W C14 H16 SING N N 53 
50W C14 H17 SING N N 54 
50W C14 H18 SING N N 55 
50W N15 H19 SING N N 56 
50W C25 H20 SING N N 57 
50W C25 H21 SING N N 58 
50W C31 H22 SING N N 59 
50W C31 H23 SING N N 60 
50W C31 H24 SING N N 61 
50W C32 H25 SING N N 62 
50W C32 H26 SING N N 63 
50W C32 H27 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 
50W SMILES           ACDLabs              12.01 "C(c4n(CC)c1c(c3c(c(n1)Nc2sc(c(n2)C)C)ncn3C)c4)(=O)N(C5CC5)C6CC6"                                                                                                      
50W InChI            InChI                1.03  "InChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27)" 
50W InChIKey         InChI                1.03  IHSTUTBJVPZZHZ-UHFFFAOYSA-N                                                                                                                                            
50W SMILES_CANONICAL CACTVS               3.385 "CCn1c(cc2c1nc(Nc3sc(C)c(C)n3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6"                                                                                                          
50W SMILES           CACTVS               3.385 "CCn1c(cc2c1nc(Nc3sc(C)c(C)n3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6"                                                                                                          
50W SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCn1c(cc2c1nc(c3c2n(cn3)C)Nc4nc(c(s4)C)C)C(=O)N(C5CC5)C6CC6"                                                                                                          
50W SMILES           "OpenEye OEToolkits" 1.9.2 "CCn1c(cc2c1nc(c3c2n(cn3)C)Nc4nc(c(s4)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 
50W "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-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 
50W "Create component" 2015-07-08 RCSB 
50W "Initial release"  2015-08-26 RCSB 
# 
