data_6K0 # _chem_comp.id 6K0 _chem_comp.name "N-{4-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-2-yl}-N'-(2,4-difluorophenyl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 F2 N7 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 451.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6K0 _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 5JFS _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 6K0 C5 C1 C 0 1 Y N N 20.019 45.616 -0.919 -4.687 1.439 -0.136 C5 6K0 1 6K0 C6 C2 C 0 1 Y N N 19.606 45.218 -2.253 -3.870 0.451 -0.610 C6 6K0 2 6K0 C7 C3 C 0 1 N N N 19.865 43.924 -2.808 -2.586 0.625 -1.298 C7 6K0 3 6K0 C10 C4 C 0 1 Y N N 22.100 43.486 -1.596 -1.324 -0.146 0.727 C10 6K0 4 6K0 N12 N1 N 0 1 Y N N 22.930 41.236 -1.459 1.024 -0.124 0.763 N12 6K0 5 6K0 C13 C5 C 0 1 Y N N 21.794 40.827 -1.993 1.079 0.354 -0.469 C13 6K0 6 6K0 C15 C6 C 0 1 N N N 20.577 38.671 -2.053 3.451 0.246 -0.420 C15 6K0 7 6K0 C20 C7 C 0 1 Y N N 17.259 35.816 -2.369 6.937 -0.066 1.869 C20 6K0 8 6K0 C21 C8 C 0 1 Y N N 17.509 34.676 -1.587 8.142 -0.208 1.201 C21 6K0 9 6K0 C24 C9 C 0 1 Y N N 19.786 35.318 -1.206 7.034 0.178 -0.889 C24 6K0 10 6K0 C26 C10 C 0 1 Y N N 20.899 41.723 -2.568 -0.085 0.622 -1.179 C26 6K0 11 6K0 C28 C11 C 0 1 Y N N 17.857 46.510 -3.793 -4.240 -2.175 -0.496 C28 6K0 12 6K0 C1 C12 C 0 1 N N N 18.745 47.108 1.703 -6.319 2.485 2.211 C1 6K0 13 6K0 C2 C13 C 0 1 N N N 19.675 47.628 0.611 -6.873 1.646 1.058 C2 6K0 14 6K0 C3 C14 C 0 1 N N N 21.142 47.911 0.970 -7.509 2.568 0.016 C3 6K0 15 6K0 N4 N2 N 0 1 Y N N 19.498 46.805 -0.618 -5.784 0.887 0.439 N4 6K0 16 6K0 O8 O1 O 0 1 N N N 19.075 43.473 -3.639 -2.562 0.982 -2.460 O8 6K0 17 6K0 C9 C15 C 0 1 Y N N 20.940 43.095 -2.325 -1.318 0.365 -0.577 C9 6K0 18 6K0 C11 C16 C 0 1 Y N N 23.085 42.572 -1.242 -0.123 -0.375 1.365 C11 6K0 19 6K0 N14 N3 N 0 1 N N N 21.684 39.445 -1.976 2.318 0.601 -1.058 N14 6K0 20 6K0 O16 O2 O 0 1 N N N 19.470 39.254 -1.904 3.391 -0.374 0.625 O16 6K0 21 6K0 N17 N4 N 0 1 N N N 20.713 37.322 -2.048 4.649 0.577 -0.939 N17 6K0 22 6K0 C18 C17 C 0 1 Y N N 19.574 36.463 -1.995 5.823 0.310 -0.220 C18 6K0 23 6K0 C19 C18 C 0 1 Y N N 18.342 36.713 -2.576 5.779 0.192 1.162 C19 6K0 24 6K0 F22 F1 F 0 1 N N N 16.461 33.806 -1.380 9.272 -0.466 1.895 F22 6K0 25 6K0 C23 C19 C 0 1 Y N N 18.713 34.407 -1.000 8.190 -0.085 -0.177 C23 6K0 26 6K0 F25 F2 F 0 1 N N N 20.969 35.069 -0.622 7.081 0.298 -2.234 F25 6K0 27 6K0 C27 C20 C 0 1 Y N N 18.672 46.266 -2.649 -4.536 -0.822 -0.291 C27 6K0 28 6K0 N29 N5 N 0 1 N N N 17.794 45.570 -4.808 -3.075 -2.557 -1.137 N29 6K0 29 6K0 N30 N6 N 0 1 Y N N 17.163 47.678 -3.827 -5.107 -3.085 -0.057 N30 6K0 30 6K0 C31 C21 C 0 1 Y N N 17.209 48.578 -2.827 -6.219 -2.723 0.555 C31 6K0 31 6K0 N32 N7 N 0 1 Y N N 17.971 48.358 -1.723 -6.541 -1.463 0.757 N32 6K0 32 6K0 C33 C22 C 0 1 Y N N 18.683 47.241 -1.603 -5.733 -0.482 0.359 C33 6K0 33 6K0 H1 H1 H 0 1 N N N 20.654 45.035 -0.267 -4.488 2.499 -0.204 H1 6K0 34 6K0 H2 H2 H 0 1 N N N 22.217 44.521 -1.311 -2.258 -0.354 1.229 H2 6K0 35 6K0 H3 H3 H 0 1 N N N 16.284 36.003 -2.795 6.902 -0.162 2.944 H3 6K0 36 6K0 H4 H4 H 0 1 N N N 20.139 41.339 -3.232 -0.037 1.017 -2.183 H4 6K0 37 6K0 H5 H5 H 0 1 N N N 18.872 47.713 2.613 -7.129 3.049 2.672 H5 6K0 38 6K0 H6 H6 H 0 1 N N N 17.702 47.177 1.360 -5.866 1.827 2.954 H6 6K0 39 6K0 H7 H7 H 0 1 N N N 18.990 46.058 1.924 -5.566 3.175 1.829 H7 6K0 40 6K0 H8 H8 H 0 1 N N N 19.264 48.614 0.349 -7.626 0.956 1.440 H8 6K0 41 6K0 H9 H9 H 0 1 N N N 21.185 48.521 1.885 -6.757 3.258 -0.366 H9 6K0 42 6K0 H10 H10 H 0 1 N N N 21.668 46.960 1.138 -7.905 1.970 -0.805 H10 6K0 43 6K0 H11 H11 H 0 1 N N N 21.623 48.455 0.144 -8.320 3.133 0.477 H11 6K0 44 6K0 H12 H12 H 0 1 N N N 23.995 42.929 -0.784 -0.121 -0.765 2.372 H12 6K0 45 6K0 H13 H13 H 0 1 N N N 22.548 38.948 -1.895 2.365 1.029 -1.927 H13 6K0 46 6K0 H14 H14 H 0 1 N N N 21.629 36.921 -2.082 4.700 1.000 -1.811 H14 6K0 47 6K0 H15 H15 H 0 1 N N N 18.204 37.592 -3.188 4.840 0.302 1.684 H15 6K0 48 6K0 H16 H16 H 0 1 N N N 18.847 33.523 -0.394 9.131 -0.196 -0.696 H16 6K0 49 6K0 H17 H17 H 0 1 N N N 17.178 45.895 -5.526 -2.418 -1.889 -1.387 H17 6K0 50 6K0 H18 H18 H 0 1 N N N 18.708 45.430 -5.190 -2.916 -3.492 -1.337 H18 6K0 51 6K0 H19 H19 H 0 1 N N N 16.632 49.488 -2.903 -6.896 -3.492 0.896 H19 6K0 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 6K0 N29 C28 SING N N 1 6K0 N30 C28 DOUB Y N 2 6K0 N30 C31 SING Y N 3 6K0 C28 C27 SING Y N 4 6K0 O8 C7 DOUB N N 5 6K0 C31 N32 DOUB Y N 6 6K0 C7 C9 SING N N 7 6K0 C7 C6 SING N N 8 6K0 C27 C6 SING Y N 9 6K0 C27 C33 DOUB Y N 10 6K0 C19 C20 DOUB Y N 11 6K0 C19 C18 SING Y N 12 6K0 C26 C9 DOUB Y N 13 6K0 C26 C13 SING Y N 14 6K0 C20 C21 SING Y N 15 6K0 C9 C10 SING Y N 16 6K0 C6 C5 DOUB Y N 17 6K0 C15 N17 SING N N 18 6K0 C15 N14 SING N N 19 6K0 C15 O16 DOUB N N 20 6K0 N17 C18 SING N N 21 6K0 C18 C24 DOUB Y N 22 6K0 C13 N14 SING N N 23 6K0 C13 N12 DOUB Y N 24 6K0 N32 C33 SING Y N 25 6K0 C33 N4 SING Y N 26 6K0 C10 C11 DOUB Y N 27 6K0 C21 F22 SING N N 28 6K0 C21 C23 DOUB Y N 29 6K0 N12 C11 SING Y N 30 6K0 C24 C23 SING Y N 31 6K0 C24 F25 SING N N 32 6K0 C5 N4 SING Y N 33 6K0 N4 C2 SING N N 34 6K0 C2 C3 SING N N 35 6K0 C2 C1 SING N N 36 6K0 C5 H1 SING N N 37 6K0 C10 H2 SING N N 38 6K0 C20 H3 SING N N 39 6K0 C26 H4 SING N N 40 6K0 C1 H5 SING N N 41 6K0 C1 H6 SING N N 42 6K0 C1 H7 SING N N 43 6K0 C2 H8 SING N N 44 6K0 C3 H9 SING N N 45 6K0 C3 H10 SING N N 46 6K0 C3 H11 SING N N 47 6K0 C11 H12 SING N N 48 6K0 N14 H13 SING N N 49 6K0 N17 H14 SING N N 50 6K0 C19 H15 SING N N 51 6K0 C23 H16 SING N N 52 6K0 N29 H17 SING N N 53 6K0 N29 H18 SING N N 54 6K0 C31 H19 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 6K0 SMILES ACDLabs 12.01 "c1n(C(C)C)c4c(c1C(c3ccnc(NC(Nc2c(cc(cc2)F)F)=O)c3)=O)c(N)ncn4" 6K0 InChI InChI 1.03 "InChI=1S/C22H19F2N7O2/c1-11(2)31-9-14(18-20(25)27-10-28-21(18)31)19(32)12-5-6-26-17(7-12)30-22(33)29-16-4-3-13(23)8-15(16)24/h3-11H,1-2H3,(H2,25,27,28)(H2,26,29,30,33)" 6K0 InChIKey InChI 1.03 RPNUUULYRBUSBJ-UHFFFAOYSA-N 6K0 SMILES_CANONICAL CACTVS 3.385 "CC(C)n1cc(C(=O)c2ccnc(NC(=O)Nc3ccc(F)cc3F)c2)c4c(N)ncnc14" 6K0 SMILES CACTVS 3.385 "CC(C)n1cc(C(=O)c2ccnc(NC(=O)Nc3ccc(F)cc3F)c2)c4c(N)ncnc14" 6K0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)n1cc(c2c1ncnc2N)C(=O)c3ccnc(c3)NC(=O)Nc4ccc(cc4F)F" 6K0 SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)n1cc(c2c1ncnc2N)C(=O)c3ccnc(c3)NC(=O)Nc4ccc(cc4F)F" # 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 6K0 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-2-yl}-N'-(2,4-difluorophenyl)urea" 6K0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-[4-(4-azanyl-7-propan-2-yl-pyrrolo[2,3-d]pyrimidin-5-yl)carbonylpyridin-2-yl]-3-[2,4-bis(fluoranyl)phenyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6K0 "Create component" 2016-04-20 RCSB 6K0 "Initial release" 2017-03-01 RCSB #