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 #