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 #