data_6Z2 # _chem_comp.id 6Z2 _chem_comp.name "7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 F N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-27 _chem_comp.pdbx_modified_date 2017-05-26 _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 377.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Z2 _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 5KZ7 _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 6Z2 C4 C1 C 0 1 Y N N 42.935 32.488 37.184 1.203 -2.274 -0.619 C4 6Z2 1 6Z2 C14 C2 C 0 1 N N N 40.214 33.319 34.967 -2.481 -2.295 0.063 C14 6Z2 2 6Z2 C6 C3 C 0 1 Y N N 46.393 31.996 33.863 3.765 0.715 0.350 C6 6Z2 3 6Z2 C11 C4 C 0 1 Y N N 45.756 31.702 32.642 4.102 0.140 -0.873 C11 6Z2 4 6Z2 C7 C5 C 0 1 Y N N 47.753 32.326 33.761 4.773 1.240 1.148 C7 6Z2 5 6Z2 C13 C6 C 0 1 N N N 40.553 33.100 36.313 -1.332 -3.059 -0.562 C13 6Z2 6 6Z2 N1 N1 N 0 1 Y N N 43.649 32.574 34.568 0.270 -0.114 0.712 N1 6Z2 7 6Z2 N N2 N 0 1 Y N N 44.228 32.246 36.834 2.017 -1.292 -0.253 N 6Z2 8 6Z2 C C7 C 0 1 Y N N 44.562 32.288 35.524 1.551 -0.237 0.399 C 6Z2 9 6Z2 C2 C8 C 0 1 Y N N 42.368 32.823 34.945 -0.606 -1.058 0.372 C2 6Z2 10 6Z2 C3 C9 C 0 1 Y N N 41.931 32.816 36.256 -0.134 -2.176 -0.315 C3 6Z2 11 6Z2 N5 N3 N 0 1 N N N 45.808 32.012 35.081 2.430 0.768 0.765 N5 6Z2 12 6Z2 N8 N4 N 0 1 Y N N 48.471 32.365 32.605 6.031 1.192 0.760 N8 6Z2 13 6Z2 C9 C10 C 0 1 Y N N 47.788 32.076 31.462 6.384 0.650 -0.389 C9 6Z2 14 6Z2 C10 C11 C 0 1 Y N N 46.433 31.734 31.428 5.437 0.112 -1.241 C10 6Z2 15 6Z2 N12 N5 N 0 1 N N N 41.305 33.166 34.175 -1.971 -1.163 0.578 N12 6Z2 16 6Z2 C15 C12 C 0 1 N N N 39.772 31.916 36.862 -1.563 -3.243 -2.063 C15 6Z2 17 6Z2 C16 C13 C 0 1 N N N 40.219 34.352 37.100 -1.151 -4.414 0.125 C16 6Z2 18 6Z2 O O1 O 0 1 N N N 39.002 33.634 34.534 -3.643 -2.641 0.096 O 6Z2 19 6Z2 C17 C14 C 0 1 N N S 41.331 33.353 32.708 -2.770 -0.153 1.276 C17 6Z2 20 6Z2 C18 C15 C 0 1 Y N N 41.517 32.065 31.960 -2.712 1.147 0.515 C18 6Z2 21 6Z2 C19 C16 C 0 1 Y N N 40.838 30.937 32.446 -2.629 1.137 -0.865 C19 6Z2 22 6Z2 C20 C17 C 0 1 Y N N 40.935 29.706 31.796 -2.577 2.328 -1.563 C20 6Z2 23 6Z2 C21 C18 C 0 1 Y N N 41.718 29.603 30.632 -2.607 3.532 -0.881 C21 6Z2 24 6Z2 C22 C19 C 0 1 Y N N 42.393 30.732 30.124 -2.691 3.541 0.501 C22 6Z2 25 6Z2 C23 C20 C 0 1 Y N N 42.289 31.959 30.792 -2.748 2.349 1.197 C23 6Z2 26 6Z2 C24 C21 C 0 1 N N N 42.137 34.569 32.222 -2.210 0.056 2.685 C24 6Z2 27 6Z2 F F1 F 0 1 N N N 41.835 28.407 30.008 -2.556 4.697 -1.563 F 6Z2 28 6Z2 H1 H1 H 0 1 N N N 42.667 32.425 38.228 1.584 -3.133 -1.151 H1 6Z2 29 6Z2 H2 H2 H 0 1 N N N 44.707 31.443 32.649 3.341 -0.273 -1.519 H2 6Z2 30 6Z2 H3 H3 H 0 1 N N N 48.273 32.569 34.676 4.523 1.693 2.096 H3 6Z2 31 6Z2 H4 H4 H 0 1 N N N 46.437 31.765 35.818 2.121 1.509 1.309 H4 6Z2 32 6Z2 H5 H5 H 0 1 N N N 48.326 32.113 30.526 7.426 0.630 -0.671 H5 6Z2 33 6Z2 H6 H6 H 0 1 N N N 45.933 31.504 30.498 5.736 -0.330 -2.180 H6 6Z2 34 6Z2 H7 H7 H 0 1 N N N 40.044 31.753 37.915 -1.666 -2.267 -2.537 H7 6Z2 35 6Z2 H8 H8 H 0 1 N N N 38.694 32.123 36.790 -0.715 -3.771 -2.499 H8 6Z2 36 6Z2 H9 H9 H 0 1 N N N 40.012 31.016 36.278 -2.473 -3.822 -2.222 H9 6Z2 37 6Z2 H10 H10 H 0 1 N N N 40.478 34.200 38.158 -2.055 -5.010 -0.003 H10 6Z2 38 6Z2 H11 H11 H 0 1 N N N 40.794 35.200 36.700 -0.305 -4.937 -0.320 H11 6Z2 39 6Z2 H12 H12 H 0 1 N N N 39.143 34.564 37.012 -0.965 -4.260 1.188 H12 6Z2 40 6Z2 H13 H13 H 0 1 N N N 40.295 33.635 32.469 -3.804 -0.489 1.342 H13 6Z2 41 6Z2 H14 H14 H 0 1 N N N 40.232 31.023 33.336 -2.605 0.197 -1.397 H14 6Z2 42 6Z2 H15 H15 H 0 1 N N N 40.415 28.842 32.182 -2.511 2.319 -2.641 H15 6Z2 43 6Z2 H16 H16 H 0 1 N N N 42.987 30.651 29.225 -2.715 4.480 1.035 H16 6Z2 44 6Z2 H17 H17 H 0 1 N N N 42.804 32.827 30.407 -2.813 2.356 2.276 H17 6Z2 45 6Z2 H18 H18 H 0 1 N N N 41.907 35.439 32.855 -2.252 -0.884 3.235 H18 6Z2 46 6Z2 H19 H19 H 0 1 N N N 43.212 34.345 32.285 -1.176 0.393 2.619 H19 6Z2 47 6Z2 H20 H20 H 0 1 N N N 41.869 34.793 31.179 -2.805 0.807 3.204 H20 6Z2 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 6Z2 F C21 SING N N 1 6Z2 C22 C21 DOUB Y N 2 6Z2 C22 C23 SING Y N 3 6Z2 C21 C20 SING Y N 4 6Z2 C23 C18 DOUB Y N 5 6Z2 C10 C9 DOUB Y N 6 6Z2 C10 C11 SING Y N 7 6Z2 C9 N8 SING Y N 8 6Z2 C20 C19 DOUB Y N 9 6Z2 C18 C19 SING Y N 10 6Z2 C18 C17 SING N N 11 6Z2 C24 C17 SING N N 12 6Z2 N8 C7 DOUB Y N 13 6Z2 C11 C6 DOUB Y N 14 6Z2 C17 N12 SING N N 15 6Z2 C7 C6 SING Y N 16 6Z2 C6 N5 SING N N 17 6Z2 N12 C2 SING N N 18 6Z2 N12 C14 SING N N 19 6Z2 O C14 DOUB N N 20 6Z2 N1 C2 DOUB Y N 21 6Z2 N1 C SING Y N 22 6Z2 C2 C3 SING Y N 23 6Z2 C14 C13 SING N N 24 6Z2 N5 C SING N N 25 6Z2 C N DOUB Y N 26 6Z2 C3 C13 SING N N 27 6Z2 C3 C4 DOUB Y N 28 6Z2 C13 C15 SING N N 29 6Z2 C13 C16 SING N N 30 6Z2 N C4 SING Y N 31 6Z2 C4 H1 SING N N 32 6Z2 C11 H2 SING N N 33 6Z2 C7 H3 SING N N 34 6Z2 N5 H4 SING N N 35 6Z2 C9 H5 SING N N 36 6Z2 C10 H6 SING N N 37 6Z2 C15 H7 SING N N 38 6Z2 C15 H8 SING N N 39 6Z2 C15 H9 SING N N 40 6Z2 C16 H10 SING N N 41 6Z2 C16 H11 SING N N 42 6Z2 C16 H12 SING N N 43 6Z2 C17 H13 SING N N 44 6Z2 C19 H14 SING N N 45 6Z2 C20 H15 SING N N 46 6Z2 C22 H16 SING N N 47 6Z2 C23 H17 SING N N 48 6Z2 C24 H18 SING N N 49 6Z2 C24 H19 SING N N 50 6Z2 C24 H20 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 6Z2 InChI InChI 1.03 "InChI=1S/C21H20FN5O/c1-13(14-6-8-15(22)9-7-14)27-18-17(21(2,3)19(27)28)12-24-20(26-18)25-16-5-4-10-23-11-16/h4-13H,1-3H3,(H,24,25,26)/t13-/m0/s1" 6Z2 InChIKey InChI 1.03 KWJOTUQSCIOUKF-ZDUSSCGKSA-N 6Z2 SMILES_CANONICAL CACTVS 3.385 "C[C@H](N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc12)c4ccc(F)cc4" 6Z2 SMILES CACTVS 3.385 "C[CH](N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc12)c4ccc(F)cc4" 6Z2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@@H](c1ccc(cc1)F)N2c3c(cnc(n3)Nc4cccnc4)C(C2=O)(C)C" 6Z2 SMILES "OpenEye OEToolkits" 2.0.5 "CC(c1ccc(cc1)F)N2c3c(cnc(n3)Nc4cccnc4)C(C2=O)(C)C" # 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 6Z2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6Z2 "Create component" 2016-07-27 RCSB 6Z2 "Initial release" 2017-05-31 RCSB #