data_6NS # _chem_comp.id 6NS _chem_comp.name "(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 F2 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-11 _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 375.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6NS _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 5JUR _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 6NS F2 F1 F 0 1 N N N -52.765 -4.431 5.441 -1.901 -3.379 -0.766 F2 6NS 1 6NS C9 C1 C 0 1 Y N N -51.965 -4.263 4.366 -0.980 -2.417 -0.542 C9 6NS 2 6NS C10 C2 C 0 1 Y N N -52.431 -3.521 3.287 0.369 -2.720 -0.526 C10 6NS 3 6NS N2 N1 N 0 1 Y N N -51.682 -3.295 2.203 1.248 -1.755 -0.304 N2 6NS 4 6NS C11 C3 C 0 1 Y N N -50.496 -3.796 2.214 0.851 -0.506 -0.096 C11 6NS 5 6NS N3 N2 N 0 1 Y N N -49.943 -4.532 3.174 -0.435 -0.174 -0.103 N3 6NS 6 6NS C8 C4 C 0 1 Y N N -50.659 -4.794 4.273 -1.369 -1.091 -0.326 C8 6NS 7 6NS N1 N3 N 0 1 N N N -50.021 -5.564 5.169 -2.711 -0.741 -0.333 N1 6NS 8 6NS C5 C5 C 0 1 N N R -48.677 -6.115 5.033 -3.107 0.649 -0.092 C5 6NS 9 6NS C6 C6 C 0 1 N N N -48.854 -7.652 5.066 -4.534 0.685 0.459 C6 6NS 10 6NS C7 C7 C 0 1 N N N -49.735 -8.060 3.916 -4.567 0.021 1.811 C7 6NS 11 6NS O2 O1 O 0 1 N N N -50.992 -8.153 4.230 -5.722 -0.065 2.489 O2 6NS 12 6NS O1 O2 O 0 1 N N N -49.306 -8.276 2.806 -3.553 -0.434 2.286 O1 6NS 13 6NS C2 C8 C 0 1 N N N -47.731 -5.628 6.152 -3.048 1.430 -1.406 C2 6NS 14 6NS C4 C9 C 0 1 N N N -46.403 -6.378 6.076 -1.621 1.395 -1.957 C4 6NS 15 6NS C3 C10 C 0 1 N N N -47.465 -4.132 5.993 -4.002 0.796 -2.420 C3 6NS 16 6NS C1 C11 C 0 1 N N N -48.365 -5.878 7.519 -3.461 2.882 -1.155 C1 6NS 17 6NS C12 C12 C 0 1 Y N N -49.694 -3.531 1.066 1.865 0.543 0.148 C12 6NS 18 6NS C15 C13 C 0 1 Y N N -48.310 -3.924 0.772 3.325 0.362 0.192 C15 6NS 19 6NS C16 C14 C 0 1 Y N N -47.354 -4.613 1.512 4.175 -0.732 0.036 C16 6NS 20 6NS C17 C15 C 0 1 Y N N -46.123 -4.788 0.941 5.539 -0.517 0.147 C17 6NS 21 6NS F1 F2 F 0 1 N N N -45.172 -5.445 1.652 6.405 -1.544 0.004 F1 6NS 22 6NS C18 C16 C 0 1 Y N N -45.856 -4.282 -0.370 6.006 0.764 0.405 C18 6NS 23 6NS N5 N4 N 0 1 Y N N -46.786 -3.626 -1.070 5.183 1.781 0.548 N5 6NS 24 6NS C14 C17 C 0 1 Y N N -47.983 -3.457 -0.491 3.868 1.633 0.453 C14 6NS 25 6NS N4 N5 N 0 1 Y N N -49.063 -2.803 -1.004 2.815 2.513 0.558 N4 6NS 26 6NS C13 C18 C 0 1 Y N N -50.075 -2.845 -0.083 1.632 1.862 0.371 C13 6NS 27 6NS H1 H1 H 0 1 N N N -53.431 -3.114 3.326 0.703 -3.734 -0.693 H1 6NS 28 6NS H2 H2 H 0 1 N N N -49.997 -5.021 6.009 -3.387 -1.417 -0.496 H2 6NS 29 6NS H3 H3 H 0 1 N N N -48.251 -5.829 4.060 -2.427 1.101 0.630 H3 6NS 30 6NS H4 H4 H 0 1 N N N -49.322 -7.951 6.015 -4.861 1.720 0.554 H4 6NS 31 6NS H5 H5 H 0 1 N N N -47.873 -8.140 4.972 -5.200 0.154 -0.222 H5 6NS 32 6NS H6 H6 H 0 1 N N N -51.492 -8.410 3.464 -5.694 -0.499 3.352 H6 6NS 33 6NS H7 H7 H 0 1 N N N -45.736 -6.025 6.876 -1.326 0.361 -2.136 H7 6NS 34 6NS H8 H8 H 0 1 N N N -46.583 -7.456 6.198 -1.579 1.951 -2.893 H8 6NS 35 6NS H9 H9 H 0 1 N N N -45.933 -6.193 5.099 -0.941 1.846 -1.235 H9 6NS 36 6NS H10 H10 H 0 1 N N N -46.791 -3.792 6.793 -5.018 0.822 -2.028 H10 6NS 37 6NS H11 H11 H 0 1 N N N -46.997 -3.945 5.015 -3.960 1.353 -3.356 H11 6NS 38 6NS H12 H12 H 0 1 N N N -48.416 -3.582 6.056 -3.707 -0.238 -2.599 H12 6NS 39 6NS H13 H13 H 0 1 N N N -47.684 -5.528 8.309 -2.781 3.334 -0.433 H13 6NS 40 6NS H14 H14 H 0 1 N N N -49.317 -5.331 7.587 -3.419 3.439 -2.091 H14 6NS 41 6NS H15 H15 H 0 1 N N N -48.551 -6.955 7.646 -4.478 2.907 -0.763 H15 6NS 42 6NS H16 H16 H 0 1 N N N -47.575 -4.994 2.498 3.782 -1.717 -0.164 H16 6NS 43 6NS H17 H17 H 0 1 N N N -44.879 -4.434 -0.805 7.070 0.930 0.492 H17 6NS 44 6NS H18 H18 H 0 1 N N N -49.109 -2.366 -1.902 2.902 3.462 0.737 H18 6NS 45 6NS H19 H19 H 0 1 N N N -51.048 -2.401 -0.230 0.657 2.324 0.403 H19 6NS 46 # 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 6NS N5 C14 DOUB Y N 1 6NS N5 C18 SING Y N 2 6NS N4 C14 SING Y N 3 6NS N4 C13 SING Y N 4 6NS C14 C15 SING Y N 5 6NS C18 C17 DOUB Y N 6 6NS C13 C12 DOUB Y N 7 6NS C15 C12 SING Y N 8 6NS C15 C16 DOUB Y N 9 6NS C17 C16 SING Y N 10 6NS C17 F1 SING N N 11 6NS C12 C11 SING N N 12 6NS N2 C11 DOUB Y N 13 6NS N2 C10 SING Y N 14 6NS C11 N3 SING Y N 15 6NS O1 C7 DOUB N N 16 6NS N3 C8 DOUB Y N 17 6NS C10 C9 DOUB Y N 18 6NS C7 O2 SING N N 19 6NS C7 C6 SING N N 20 6NS C8 C9 SING Y N 21 6NS C8 N1 SING N N 22 6NS C9 F2 SING N N 23 6NS C5 C6 SING N N 24 6NS C5 N1 SING N N 25 6NS C5 C2 SING N N 26 6NS C3 C2 SING N N 27 6NS C4 C2 SING N N 28 6NS C2 C1 SING N N 29 6NS C10 H1 SING N N 30 6NS N1 H2 SING N N 31 6NS C5 H3 SING N N 32 6NS C6 H4 SING N N 33 6NS C6 H5 SING N N 34 6NS O2 H6 SING N N 35 6NS C4 H7 SING N N 36 6NS C4 H8 SING N N 37 6NS C4 H9 SING N N 38 6NS C3 H10 SING N N 39 6NS C3 H11 SING N N 40 6NS C3 H12 SING N N 41 6NS C1 H13 SING N N 42 6NS C1 H14 SING N N 43 6NS C1 H15 SING N N 44 6NS C16 H16 SING N N 45 6NS C18 H17 SING N N 46 6NS N4 H18 SING N N 47 6NS C13 H19 SING N N 48 # 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 6NS InChI InChI 1.03 "InChI=1S/C18H19F2N5O2/c1-18(2,3)13(5-14(26)27)24-17-12(20)8-23-16(25-17)11-7-22-15-10(11)4-9(19)6-21-15/h4,6-8,13H,5H2,1-3H3,(H,21,22)(H,26,27)(H,23,24,25)/t13-/m1/s1" 6NS InChIKey InChI 1.03 KLWQRKNCYXQRGD-CYBMUJFWSA-N 6NS SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)[C@@H](CC(O)=O)Nc1nc(ncc1F)c2c[nH]c3ncc(F)cc23" 6NS SMILES CACTVS 3.385 "CC(C)(C)[CH](CC(O)=O)Nc1nc(ncc1F)c2c[nH]c3ncc(F)cc23" 6NS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)(C)[C@@H](CC(=O)O)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)F)F" 6NS SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)(C)C(CC(=O)O)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)F)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 6NS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pentanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6NS "Create component" 2016-05-11 RCSB 6NS "Initial release" 2017-03-01 RCSB #