data_15T # _chem_comp.id 15T _chem_comp.name "3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-14 _chem_comp.pdbx_modified_date 2013-05-17 _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 337.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 15T _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 4IVD _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 15T C1 C1 C 0 1 N N N 10.936 57.174 -1.844 2.193 -3.759 -1.401 C1 15T 1 15T C2 C2 C 0 1 N N R 9.970 56.584 -0.815 2.071 -3.191 0.014 C2 15T 2 15T O4 O4 O 0 1 N N N 10.613 56.293 0.445 3.059 -3.790 0.855 O4 15T 3 15T C5 C5 C 0 1 Y N N 8.845 57.549 -0.542 2.280 -1.699 -0.024 C5 15T 4 15T N6 N6 N 0 1 Y N N 7.675 57.244 0.090 1.288 -0.769 0.054 N6 15T 5 15T C7 C7 C 0 1 Y N N 6.930 58.418 0.148 1.879 0.467 -0.015 C7 15T 6 15T C8 C8 C 0 1 Y N N 7.724 59.394 -0.485 3.259 0.236 -0.135 C8 15T 7 15T N9 N9 N 0 1 Y N N 8.866 58.791 -0.872 3.435 -1.110 -0.129 N9 15T 8 15T C10 C10 C 0 1 Y N N 7.264 60.706 -0.608 4.122 1.334 -0.226 C10 15T 9 15T N11 N11 N 0 1 Y N N 6.089 61.069 -0.147 3.662 2.563 -0.200 N11 15T 10 15T C12 C12 C 0 1 Y N N 5.282 60.198 0.453 2.364 2.836 -0.087 C12 15T 11 15T C13 C13 C 0 1 Y N N 5.668 58.847 0.628 1.428 1.794 0.009 C13 15T 12 15T C14 C14 C 0 1 Y N N 4.547 58.209 1.305 0.115 2.430 0.119 C14 15T 13 15T C15 C15 C 0 1 Y N N 3.595 59.141 1.486 0.320 3.757 0.084 C15 15T 14 15T N16 N16 N 0 1 Y N N 4.040 60.341 0.986 1.658 4.016 -0.040 N16 15T 15 15T C18 C18 C 0 1 N N N 7.353 55.894 0.597 -0.146 -1.039 0.185 C18 15T 16 15T C20 C20 C 0 1 N N N 7.090 55.939 2.110 -0.667 -0.410 1.478 C20 15T 17 15T C21 C21 C 0 1 N N N 6.802 54.518 2.631 -2.165 -0.691 1.615 C21 15T 18 15T C22 C22 C 0 1 N N N 5.648 53.837 1.867 -2.908 -0.091 0.420 C22 15T 19 15T C24 C24 C 0 1 N N N 5.920 53.837 0.351 -2.387 -0.720 -0.873 C24 15T 20 15T C25 C25 C 0 1 N N N 6.165 55.266 -0.152 -0.889 -0.439 -1.010 C25 15T 21 15T C26 C26 C 0 1 N N N 5.542 52.403 2.422 -4.406 -0.373 0.557 C26 15T 22 15T C27 C27 C 0 1 N N N 4.119 51.824 2.381 -5.163 0.333 -0.570 C27 15T 23 15T C28 C28 C 0 1 N N N 3.799 51.315 1.039 -6.603 0.062 -0.438 C28 15T 24 15T N29 N29 N 0 1 N N N 3.601 51.002 -0.039 -7.715 -0.148 -0.337 N29 15T 25 15T H1 H1 H 0 1 N N N 11.751 56.460 -2.034 2.042 -4.839 -1.374 H1 15T 26 15T H2 H2 H 0 1 N N N 10.396 57.372 -2.782 1.439 -3.303 -2.043 H2 15T 27 15T H3 H3 H 0 1 N N N 11.355 58.114 -1.456 3.186 -3.542 -1.796 H3 15T 28 15T H4 H4 H 0 1 N N N 9.545 55.659 -1.231 1.078 -3.409 0.408 H4 15T 29 15T H5 H5 H 0 1 N N N 9.976 55.930 1.050 2.985 -4.751 0.926 H5 15T 30 15T H6 H6 H 0 1 N N N 7.889 61.440 -1.094 5.186 1.167 -0.319 H6 15T 31 15T H8 H8 H 0 1 N N N 4.491 57.174 1.607 -0.837 1.929 0.210 H8 15T 32 15T H9 H9 H 0 1 N N N 2.634 58.973 1.950 -0.454 4.507 0.143 H9 15T 33 15T H10 H10 H 0 1 N N N 8.227 55.247 0.432 -0.312 -2.116 0.212 H10 15T 34 15T H11 H11 H 0 1 N N N 7.975 56.344 2.623 -0.138 -0.837 2.329 H11 15T 35 15T H12 H12 H 0 1 N N N 6.222 56.585 2.311 -0.501 0.667 1.451 H12 15T 36 15T H13 H13 H 0 1 N N N 6.534 54.579 3.696 -2.331 -1.768 1.643 H13 15T 37 15T H14 H14 H 0 1 N N N 7.710 53.908 2.516 -2.536 -0.243 2.536 H14 15T 38 15T H15 H15 H 0 1 N N N 4.710 54.376 2.069 -2.742 0.986 0.393 H15 15T 39 15T H16 H16 H 0 1 N N N 5.050 53.413 -0.173 -2.553 -1.797 -0.846 H16 15T 40 15T H17 H17 H 0 1 N N N 6.808 53.223 0.143 -2.917 -0.293 -1.725 H17 15T 41 15T H18 H18 H 0 1 N N N 6.387 55.239 -1.229 -0.723 0.638 -1.038 H18 15T 42 15T H19 H19 H 0 1 N N N 5.264 55.872 0.022 -0.518 -0.887 -1.932 H19 15T 43 15T H20 H20 H 0 1 N N N 6.198 51.752 1.826 -4.580 -1.447 0.495 H20 15T 44 15T H21 H21 H 0 1 N N N 5.883 52.410 3.468 -4.759 -0.002 1.519 H21 15T 45 15T H22 H22 H 0 1 N N N 3.401 52.614 2.648 -4.988 1.407 -0.508 H22 15T 46 15T H23 H23 H 0 1 N N N 4.044 51.000 3.106 -4.810 -0.038 -1.532 H23 15T 47 15T H7 H7 H 0 1 N N N 3.524 61.197 1.011 2.052 4.902 -0.086 H7 15T 48 # 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 15T C1 C2 SING N N 1 15T N9 C5 DOUB Y N 2 15T N9 C8 SING Y N 3 15T C2 C5 SING N N 4 15T C2 O4 SING N N 5 15T C10 C8 SING Y N 6 15T C10 N11 DOUB Y N 7 15T C5 N6 SING Y N 8 15T C8 C7 DOUB Y N 9 15T C25 C24 SING N N 10 15T C25 C18 SING N N 11 15T N11 C12 SING Y N 12 15T N29 C28 TRIP N N 13 15T N6 C7 SING Y N 14 15T N6 C18 SING N N 15 15T C7 C13 SING Y N 16 15T C24 C22 SING N N 17 15T C12 C13 DOUB Y N 18 15T C12 N16 SING Y N 19 15T C18 C20 SING N N 20 15T C13 C14 SING Y N 21 15T N16 C15 SING Y N 22 15T C28 C27 SING N N 23 15T C14 C15 DOUB Y N 24 15T C22 C26 SING N N 25 15T C22 C21 SING N N 26 15T C20 C21 SING N N 27 15T C27 C26 SING N N 28 15T C1 H1 SING N N 29 15T C1 H2 SING N N 30 15T C1 H3 SING N N 31 15T C2 H4 SING N N 32 15T O4 H5 SING N N 33 15T C10 H6 SING N N 34 15T C14 H8 SING N N 35 15T C15 H9 SING N N 36 15T C18 H10 SING N N 37 15T C20 H11 SING N N 38 15T C20 H12 SING N N 39 15T C21 H13 SING N N 40 15T C21 H14 SING N N 41 15T C22 H15 SING N N 42 15T C24 H16 SING N N 43 15T C24 H17 SING N N 44 15T C25 H18 SING N N 45 15T C25 H19 SING N N 46 15T C26 H20 SING N N 47 15T C26 H21 SING N N 48 15T C27 H22 SING N N 49 15T C27 H23 SING N N 50 15T N16 H7 SING N N 51 # 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 15T SMILES ACDLabs 12.01 "N#CCCC4CCC(n3c(nc2cnc1nccc1c23)C(O)C)CC4" 15T InChI InChI 1.03 "InChI=1S/C19H23N5O/c1-12(25)19-23-16-11-22-18-15(8-10-21-18)17(16)24(19)14-6-4-13(5-7-14)3-2-9-20/h8,10-14,25H,2-7H2,1H3,(H,21,22)/t12-,13-,14-/m1/s1" 15T InChIKey InChI 1.03 LLRNGFSFYHDPKW-MGPQQGTHSA-N 15T SMILES_CANONICAL CACTVS 3.370 "C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@H](CCC#N)CC4" 15T SMILES CACTVS 3.370 "C[CH](O)c1nc2cnc3[nH]ccc3c2n1[CH]4CC[CH](CCC#N)CC4" 15T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](c1nc2cnc3c(c2n1C4CCC(CC4)CCC#N)cc[nH]3)O" 15T SMILES "OpenEye OEToolkits" 1.7.6 "CC(c1nc2cnc3c(c2n1C4CCC(CC4)CCC#N)cc[nH]3)O" # 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 15T "SYSTEMATIC NAME" ACDLabs 12.01 "3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 15T "Create component" 2013-02-14 RCSB 15T "Initial release" 2013-05-22 RCSB #