data_6K2 # _chem_comp.id 6K2 _chem_comp.name "2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-20 _chem_comp.pdbx_modified_date 2017-02-24 _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 424.455 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6K2 _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 5JFW _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 6K2 C5 C1 C 0 1 Y N N -19.530 -45.693 -2.455 -1.961 -0.288 -0.782 C5 6K2 1 6K2 C6 C2 C 0 1 Y N N -19.130 -45.260 -3.712 -2.755 0.013 0.288 C6 6K2 2 6K2 C7 C3 C 0 1 N N N -19.466 -44.008 -4.414 -2.889 1.318 0.946 C7 6K2 3 6K2 C10 C4 C 0 1 Y N N -21.661 -43.569 -3.323 -2.482 3.763 0.643 C10 6K2 4 6K2 C13 C5 C 0 1 Y N N -21.415 -40.870 -3.616 0.026 3.311 -0.342 C13 6K2 5 6K2 C15 C6 C 0 1 N N N -20.266 -38.768 -3.540 2.065 2.089 -0.439 C15 6K2 6 6K2 C17 C7 C 0 1 N N N -20.554 -37.273 -3.731 3.408 1.829 -1.071 C17 6K2 7 6K2 C20 C8 C 0 1 Y N N -17.073 -35.849 -4.477 5.440 -0.343 1.253 C20 6K2 8 6K2 C21 C9 C 0 1 Y N N -16.968 -34.872 -3.433 5.198 -1.614 0.728 C21 6K2 9 6K2 C22 C10 C 0 1 N N N -15.781 -34.102 -3.244 5.794 -2.767 1.333 C22 6K2 10 6K2 C24 C11 C 0 1 Y N N -18.032 -34.639 -2.529 4.372 -1.756 -0.389 C24 6K2 11 6K2 C26 C12 C 0 1 Y N N -20.382 -41.676 -4.133 -0.747 2.214 0.022 C26 6K2 12 6K2 C28 C13 C 0 1 Y N N -17.604 -46.620 -5.404 -4.372 -1.602 1.622 C28 6K2 13 6K2 C1 C14 C 0 1 N N N -18.398 -46.866 0.271 -1.772 -1.584 -3.529 C1 6K2 14 6K2 C2 C15 C 0 1 N N N -18.968 -47.634 -0.870 -1.408 -2.265 -2.208 C2 6K2 15 6K2 C3 C16 C 0 1 N N N -20.296 -48.342 -0.614 0.103 -2.172 -1.986 C3 6K2 16 6K2 N4 N1 N 0 1 Y N N -18.896 -46.837 -2.122 -2.105 -1.597 -1.106 N4 6K2 17 6K2 O8 O1 O 0 1 N N N -18.860 -43.718 -5.400 -3.709 1.471 1.832 O8 6K2 18 6K2 C9 C17 C 0 1 Y N N -20.469 -43.058 -3.937 -2.029 2.447 0.531 C9 6K2 19 6K2 N11 N2 N 0 1 Y N N -22.624 -42.778 -2.870 -1.719 4.771 0.275 N11 6K2 20 6K2 C12 C18 C 0 1 Y N N -22.554 -41.450 -2.997 -0.504 4.588 -0.204 C12 6K2 21 6K2 N14 N3 N 0 1 N N N -21.396 -39.488 -3.712 1.317 3.131 -0.852 N14 6K2 22 6K2 O16 O2 O 0 1 N N N -19.117 -39.263 -3.288 1.658 1.360 0.441 O16 6K2 23 6K2 C18 C19 C 0 1 Y N N -19.277 -36.416 -3.638 4.036 0.615 -0.435 C18 6K2 24 6K2 C19 C20 C 0 1 Y N N -18.256 -36.617 -4.558 4.858 0.763 0.668 C19 6K2 25 6K2 N23 N4 N 0 1 N N N -14.857 -33.501 -3.096 6.267 -3.682 1.812 N23 6K2 26 6K2 C25 C21 C 0 1 Y N N -19.191 -35.428 -2.630 3.800 -0.641 -0.966 C25 6K2 27 6K2 C27 C22 C 0 1 Y N N -18.259 -46.337 -4.196 -3.449 -1.234 0.650 C27 6K2 28 6K2 N29 N5 N 0 1 Y N N -16.893 -47.732 -5.555 -4.792 -2.858 1.651 N29 6K2 29 6K2 C30 C23 C 0 1 Y N N -16.802 -48.630 -4.554 -4.348 -3.745 0.779 C30 6K2 30 6K2 N31 N6 N 0 1 Y N N -17.426 -48.463 -3.371 -3.467 -3.445 -0.151 N31 6K2 31 6K2 C32 C24 C 0 1 Y N N -18.153 -47.323 -3.161 -2.994 -2.208 -0.259 C32 6K2 32 6K2 H1 H1 H 0 1 N N N -20.249 -45.185 -1.830 -1.319 0.413 -1.296 H1 6K2 33 6K2 H2 H2 H 0 1 N N N -21.778 -44.638 -3.226 -3.472 3.956 1.031 H2 6K2 34 6K2 H3 H3 H 0 1 N N N -21.257 -36.946 -2.951 3.280 1.653 -2.139 H3 6K2 35 6K2 H4 H4 H 0 1 N N N -21.009 -37.124 -4.721 4.055 2.693 -0.920 H4 6K2 36 6K2 H5 H5 H 0 1 N N N -16.269 -35.994 -5.183 6.078 -0.226 2.116 H5 6K2 37 6K2 H6 H6 H 0 1 N N N -17.955 -33.869 -1.775 4.181 -2.736 -0.800 H6 6K2 38 6K2 H7 H7 H 0 1 N N N -19.549 -41.240 -4.664 -0.364 1.209 -0.078 H7 6K2 39 6K2 H8 H8 H 0 1 N N N -17.679 -45.922 -6.225 -4.738 -0.881 2.338 H8 6K2 40 6K2 H9 H9 H 0 1 N N N -18.460 -47.471 1.188 -1.253 -2.082 -4.349 H9 6K2 41 6K2 H10 H10 H 0 1 N N N -17.346 -46.625 0.061 -2.849 -1.650 -3.687 H10 6K2 42 6K2 H11 H11 H 0 1 N N N -18.968 -45.935 0.407 -1.474 -0.537 -3.493 H11 6K2 43 6K2 H12 H12 H 0 1 N N N -18.255 -48.456 -1.028 -1.706 -3.312 -2.244 H12 6K2 44 6K2 H13 H13 H 0 1 N N N -20.239 -48.899 0.333 0.401 -1.125 -1.949 H13 6K2 45 6K2 H14 H14 H 0 1 N N N -21.103 -47.597 -0.553 0.362 -2.657 -1.045 H14 6K2 46 6K2 H15 H15 H 0 1 N N N -20.504 -49.041 -1.438 0.622 -2.669 -2.806 H15 6K2 47 6K2 H16 H16 H 0 1 N N N -23.355 -40.824 -2.633 0.091 5.444 -0.485 H16 6K2 48 6K2 H17 H17 H 0 1 N N N -22.249 -39.007 -3.916 1.673 3.756 -1.503 H17 6K2 49 6K2 H18 H18 H 0 1 N N N -18.366 -37.360 -5.334 5.044 1.747 1.073 H18 6K2 50 6K2 H19 H19 H 0 1 N N N -20.010 -35.281 -1.942 3.158 -0.749 -1.827 H19 6K2 51 6K2 H20 H20 H 0 1 N N N -16.206 -49.518 -4.706 -4.717 -4.759 0.838 H20 6K2 52 # 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 6K2 N29 C28 DOUB Y N 1 6K2 N29 C30 SING Y N 2 6K2 C28 C27 SING Y N 3 6K2 O8 C7 DOUB N N 4 6K2 C19 C20 DOUB Y N 5 6K2 C19 C18 SING Y N 6 6K2 C30 N31 DOUB Y N 7 6K2 C20 C21 SING Y N 8 6K2 C7 C9 SING N N 9 6K2 C7 C6 SING N N 10 6K2 C27 C6 SING Y N 11 6K2 C27 C32 DOUB Y N 12 6K2 C26 C9 DOUB Y N 13 6K2 C26 C13 SING Y N 14 6K2 C9 C10 SING Y N 15 6K2 C17 C18 SING N N 16 6K2 C17 C15 SING N N 17 6K2 N14 C13 SING N N 18 6K2 N14 C15 SING N N 19 6K2 C6 C5 DOUB Y N 20 6K2 C18 C25 DOUB Y N 21 6K2 C13 C12 DOUB Y N 22 6K2 C15 O16 DOUB N N 23 6K2 C21 C22 SING N N 24 6K2 C21 C24 DOUB Y N 25 6K2 N31 C32 SING Y N 26 6K2 C10 N11 DOUB Y N 27 6K2 C22 N23 TRIP N N 28 6K2 C32 N4 SING Y N 29 6K2 C12 N11 SING Y N 30 6K2 C25 C24 SING Y N 31 6K2 C5 N4 SING Y N 32 6K2 N4 C2 SING N N 33 6K2 C2 C3 SING N N 34 6K2 C2 C1 SING N N 35 6K2 C5 H1 SING N N 36 6K2 C10 H2 SING N N 37 6K2 C17 H3 SING N N 38 6K2 C17 H4 SING N N 39 6K2 C20 H5 SING N N 40 6K2 C24 H6 SING N N 41 6K2 C26 H7 SING N N 42 6K2 C28 H8 SING N N 43 6K2 C1 H9 SING N N 44 6K2 C1 H10 SING N N 45 6K2 C1 H11 SING N N 46 6K2 C2 H12 SING N N 47 6K2 C3 H13 SING N N 48 6K2 C3 H14 SING N N 49 6K2 C3 H15 SING N N 50 6K2 C12 H16 SING N N 51 6K2 N14 H17 SING N N 52 6K2 C19 H18 SING N N 53 6K2 C25 H19 SING N N 54 6K2 C30 H20 SING N N 55 # 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 6K2 SMILES ACDLabs 12.01 "c1n(C(C)C)c4c(c1C(c2cncc(c2)NC(=O)Cc3ccc(cc3)C#N)=O)cncn4" 6K2 InChI InChI 1.03 "InChI=1S/C24H20N6O2/c1-15(2)30-13-21(20-12-27-14-28-24(20)30)23(32)18-8-19(11-26-10-18)29-22(31)7-16-3-5-17(9-25)6-4-16/h3-6,8,10-15H,7H2,1-2H3,(H,29,31)" 6K2 InChIKey InChI 1.03 ZJYCGJNMKTVBQP-UHFFFAOYSA-N 6K2 SMILES_CANONICAL CACTVS 3.385 "CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(cc3)C#N)c2)c4cncnc14" 6K2 SMILES CACTVS 3.385 "CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(cc3)C#N)c2)c4cncnc14" 6K2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)n1cc(c2c1ncnc2)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)C#N" 6K2 SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)n1cc(c2c1ncnc2)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)C#N" # 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 6K2 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide" 6K2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(4-cyanophenyl)-~{N}-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)carbonylpyridin-3-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6K2 "Create component" 2016-04-20 RCSB 6K2 "Initial release" 2017-03-01 RCSB #