data_6K4 # _chem_comp.id 6K4 _chem_comp.name "N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 Cl N7 O3" _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 479.919 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6K4 _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 5JFX _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 6K4 C4 C1 C 0 1 N N N 50.303 -5.374 -1.887 0.636 -0.924 -2.768 C4 6K4 1 6K4 C7 C2 C 0 1 Y N N 49.345 -5.442 0.915 1.870 0.350 -0.645 C7 6K4 2 6K4 C8 C3 C 0 1 Y N N 48.830 -5.798 2.175 2.576 0.811 0.430 C8 6K4 3 6K4 C15 C4 C 0 1 Y N N 46.099 -1.712 2.229 -0.679 3.594 -0.377 C15 6K4 4 6K4 C17 C5 C 0 1 N N N 43.662 -1.687 2.089 -2.513 2.079 -0.418 C17 6K4 5 6K4 C20 C6 C 0 1 Y N N 41.161 -1.407 2.112 -4.243 0.330 -0.340 C20 6K4 6 6K4 C21 C7 C 0 1 Y N N 40.305 -0.972 1.128 -5.520 0.275 0.187 C21 6K4 7 6K4 C22 C8 C 0 1 Y N N 39.058 -1.577 1.029 -5.932 -0.876 0.840 C22 6K4 8 6K4 C28 C9 C 0 1 Y N N 49.399 -7.097 2.478 3.442 -0.300 0.863 C28 6K4 9 6K4 C1 C10 C 0 1 N N N 50.185 -7.833 -1.641 0.981 -2.986 -1.399 C1 6K4 10 6K4 C2 C11 C 0 1 N N N 50.766 -6.530 -0.965 1.662 -1.749 -1.988 C2 6K4 11 6K4 C3 C12 C 0 1 N N N 52.283 -6.654 -0.845 2.787 -2.185 -2.929 C3 6K4 12 6K4 O5 O1 O 0 1 N N N 50.726 -4.145 -1.284 0.092 -1.717 -3.825 O5 6K4 13 6K4 N6 N1 N 0 1 Y N N 50.119 -6.437 0.387 2.220 -0.936 -0.905 N6 6K4 14 6K4 C9 C13 C 0 1 N N N 47.915 -4.973 2.963 2.490 2.146 1.033 C9 6K4 15 6K4 O10 O2 O 0 1 N N N 47.410 -5.402 3.943 3.258 2.464 1.921 O10 6K4 16 6K4 C11 C14 C 0 1 Y N N 47.611 -3.598 2.514 1.468 3.106 0.561 C11 6K4 17 6K4 C12 C15 C 0 1 Y N N 48.652 -2.764 2.006 1.709 4.480 0.613 C12 6K4 18 6K4 N13 N2 N 0 1 Y N N 48.404 -1.490 1.634 0.804 5.338 0.188 N13 6K4 19 6K4 C14 C16 C 0 1 Y N N 47.171 -0.915 1.695 -0.358 4.944 -0.295 C14 6K4 20 6K4 N16 N3 N 0 1 N N N 44.858 -1.090 2.283 -1.916 3.190 -0.892 N16 6K4 21 6K4 O18 O3 O 0 1 N N N 43.562 -2.886 1.850 -2.027 1.483 0.520 O18 6K4 22 6K4 C19 C17 C 0 1 N N N 42.503 -0.727 2.179 -3.785 1.577 -1.052 C19 6K4 23 6K4 C23 C18 C 0 1 Y N N 38.684 -2.602 1.927 -5.040 -1.935 0.938 C23 6K4 24 6K4 CL CL1 CL 0 0 N N N 37.126 -3.337 1.724 -5.502 -3.401 1.744 CL 6K4 25 6K4 C25 C19 C 0 1 Y N N 39.576 -3.026 2.938 -3.779 -1.806 0.385 C25 6K4 26 6K4 N26 N4 N 0 1 Y N N 40.795 -2.425 3.001 -3.420 -0.693 -0.224 N26 6K4 27 6K4 C27 C20 C 0 1 Y N N 46.336 -3.031 2.647 0.246 2.651 0.054 C27 6K4 28 6K4 C29 C21 C 0 1 Y N N 49.402 -7.961 3.584 4.381 -0.480 1.872 C29 6K4 29 6K4 N30 N5 N 0 1 Y N N 50.091 -9.113 3.556 4.990 -1.651 1.970 N30 6K4 30 6K4 C31 C22 C 0 1 Y N N 50.861 -9.423 2.452 4.715 -2.637 1.126 C31 6K4 31 6K4 N32 N6 N 0 1 N N N 51.561 -10.586 2.440 5.379 -3.844 1.270 N32 6K4 32 6K4 N33 N7 N 0 1 Y N N 50.937 -8.577 1.356 3.830 -2.509 0.151 N33 6K4 33 6K4 C34 C23 C 0 1 Y N N 50.246 -7.451 1.331 3.173 -1.366 -0.018 C34 6K4 34 6K4 H1 H1 H 0 1 N N N 49.207 -5.387 -1.984 -0.166 -0.613 -2.098 H1 6K4 35 6K4 H2 H2 H 0 1 N N N 50.760 -5.481 -2.882 1.121 -0.043 -3.188 H2 6K4 36 6K4 H3 H3 H 0 1 N N N 49.152 -4.499 0.425 1.141 0.920 -1.201 H3 6K4 37 6K4 H4 H4 H 0 1 N N N 40.594 -0.182 0.451 -6.187 1.119 0.092 H4 6K4 38 6K4 H5 H5 H 0 1 N N N 38.369 -1.261 0.260 -6.924 -0.947 1.262 H5 6K4 39 6K4 H6 H6 H 0 1 N N N 50.469 -8.713 -1.046 0.566 -3.590 -2.206 H6 6K4 40 6K4 H7 H7 H 0 1 N N N 49.088 -7.762 -1.691 1.712 -3.573 -0.844 H7 6K4 41 6K4 H8 H8 H 0 1 N N N 50.593 -7.931 -2.658 0.179 -2.675 -0.729 H8 6K4 42 6K4 H9 H9 H 0 1 N N N 52.531 -7.492 -0.178 3.272 -1.304 -3.349 H9 6K4 43 6K4 H10 H10 H 0 1 N N N 52.716 -6.837 -1.840 3.518 -2.773 -2.374 H10 6K4 44 6K4 H11 H11 H 0 1 N N N 52.695 -5.722 -0.431 2.372 -2.790 -3.735 H11 6K4 45 6K4 H12 H12 H 0 1 N N N 50.455 -3.415 -1.828 -0.567 -1.257 -4.363 H12 6K4 46 6K4 H13 H13 H 0 1 N N N 49.654 -3.158 1.918 2.648 4.843 1.003 H13 6K4 47 6K4 H14 H14 H 0 1 N N N 47.005 0.097 1.357 -1.071 5.682 -0.633 H14 6K4 48 6K4 H15 H15 H 0 1 N N N 44.849 -0.110 2.484 -2.344 3.710 -1.591 H15 6K4 49 6K4 H16 H16 H 0 1 N N N 42.572 -0.184 3.133 -4.556 2.343 -0.975 H16 6K4 50 6K4 H17 H17 H 0 1 N N N 42.575 -0.013 1.345 -3.602 1.349 -2.102 H17 6K4 51 6K4 H18 H18 H 0 1 N N N 39.299 -3.801 3.637 -3.079 -2.625 0.457 H18 6K4 52 6K4 H19 H19 H 0 1 N N N 45.532 -3.612 3.073 0.027 1.595 -0.001 H19 6K4 53 6K4 H20 H20 H 0 1 N N N 48.843 -7.696 4.469 4.608 0.319 2.562 H20 6K4 54 6K4 H21 H21 H 0 1 N N N 52.064 -10.664 1.579 6.031 -3.957 1.979 H21 6K4 55 6K4 H22 H22 H 0 1 N N N 52.206 -10.595 3.204 5.192 -4.576 0.663 H22 6K4 56 # 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 6K4 C4 O5 SING N N 1 6K4 C4 C2 SING N N 2 6K4 C1 C2 SING N N 3 6K4 C2 C3 SING N N 4 6K4 C2 N6 SING N N 5 6K4 N6 C7 SING Y N 6 6K4 N6 C34 SING Y N 7 6K4 C7 C8 DOUB Y N 8 6K4 C22 C21 DOUB Y N 9 6K4 C22 C23 SING Y N 10 6K4 C21 C20 SING Y N 11 6K4 C34 N33 DOUB Y N 12 6K4 C34 C28 SING Y N 13 6K4 N33 C31 SING Y N 14 6K4 N13 C14 DOUB Y N 15 6K4 N13 C12 SING Y N 16 6K4 C14 C15 SING Y N 17 6K4 CL C23 SING N N 18 6K4 O18 C17 DOUB N N 19 6K4 C23 C25 DOUB Y N 20 6K4 C12 C11 DOUB Y N 21 6K4 C17 C19 SING N N 22 6K4 C17 N16 SING N N 23 6K4 C20 C19 SING N N 24 6K4 C20 N26 DOUB Y N 25 6K4 C8 C28 SING Y N 26 6K4 C8 C9 SING N N 27 6K4 C15 N16 SING N N 28 6K4 C15 C27 DOUB Y N 29 6K4 N32 C31 SING N N 30 6K4 C31 N30 DOUB Y N 31 6K4 C28 C29 DOUB Y N 32 6K4 C11 C27 SING Y N 33 6K4 C11 C9 SING N N 34 6K4 C25 N26 SING Y N 35 6K4 C9 O10 DOUB N N 36 6K4 N30 C29 SING Y N 37 6K4 C4 H1 SING N N 38 6K4 C4 H2 SING N N 39 6K4 C7 H3 SING N N 40 6K4 C21 H4 SING N N 41 6K4 C22 H5 SING N N 42 6K4 C1 H6 SING N N 43 6K4 C1 H7 SING N N 44 6K4 C1 H8 SING N N 45 6K4 C3 H9 SING N N 46 6K4 C3 H10 SING N N 47 6K4 C3 H11 SING N N 48 6K4 O5 H12 SING N N 49 6K4 C12 H13 SING N N 50 6K4 C14 H14 SING N N 51 6K4 N16 H15 SING N N 52 6K4 C19 H16 SING N N 53 6K4 C19 H17 SING N N 54 6K4 C25 H18 SING N N 55 6K4 C27 H19 SING N N 56 6K4 C29 H20 SING N N 57 6K4 N32 H21 SING N N 58 6K4 N32 H22 SING N N 59 # 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 6K4 SMILES ACDLabs 12.01 "C(O)C(C)(C)n2cc(c1cnc(N)nc12)C(=O)c4cc(NC(Cc3ncc(cc3)Cl)=O)cnc4" 6K4 InChI InChI 1.03 "InChI=1S/C23H22ClN7O3/c1-23(2,12-32)31-11-18(17-10-28-22(25)30-21(17)31)20(34)13-5-16(9-26-7-13)29-19(33)6-15-4-3-14(24)8-27-15/h3-5,7-11,32H,6,12H2,1-2H3,(H,29,33)(H2,25,28,30)" 6K4 InChIKey InChI 1.03 BPIWZDNVMQQBQX-UHFFFAOYSA-N 6K4 SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c4cnc(N)nc14" 6K4 SMILES CACTVS 3.385 "CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c4cnc(N)nc14" 6K4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)(CO)n1cc(c2c1nc(nc2)N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cn4)Cl" 6K4 SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)(CO)n1cc(c2c1nc(nc2)N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cn4)Cl" # 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 6K4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide" 6K4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[5-[2-azanyl-7-(2-methyl-1-oxidanyl-propan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]carbonylpyridin-3-yl]-2-(5-chloranylpyridin-2-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 6K4 "Create component" 2016-04-20 RCSB 6K4 "Initial release" 2017-03-01 RCSB #