data_5T1 # _chem_comp.id 5T1 _chem_comp.name "6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 F N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-25 _chem_comp.pdbx_modified_date 2016-02-05 _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 463.464 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5T1 _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 5EYD _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 5T1 C23 C1 C 0 1 N N N 22.503 37.713 63.453 -9.072 3.773 0.028 C23 5T1 1 5T1 O3 O1 O 0 1 N N N 21.702 37.082 62.428 -8.267 2.595 -0.048 O3 5T1 2 5T1 C22 C2 C 0 1 N N N 20.975 38.081 61.676 -8.027 1.972 1.215 C22 5T1 3 5T1 C21 C3 C 0 1 N N N 19.862 37.400 60.903 -7.159 0.728 1.014 C21 5T1 4 5T1 O2 O2 O 0 1 N N N 20.384 37.042 59.614 -5.871 1.119 0.534 O2 5T1 5 5T1 C19 C4 C 0 1 Y N N 19.851 35.911 59.086 -4.972 0.126 0.302 C19 5T1 6 5T1 C20 C5 C 0 1 Y N N 20.618 35.143 58.212 -3.699 0.431 -0.159 C20 5T1 7 5T1 C15 C6 C 0 1 Y N N 20.072 33.988 57.672 -2.813 -0.626 -0.376 C15 5T1 8 5T1 C16 C7 C 0 1 N N N 20.817 33.188 56.791 -1.447 -0.410 -0.863 C16 5T1 9 5T1 O1 O3 O 0 1 N N N 21.974 33.485 56.488 -1.046 0.716 -1.092 O1 5T1 10 5T1 C18 C8 C 0 1 Y N N 18.553 35.518 59.388 -5.320 -1.203 0.531 C18 5T1 11 5T1 N7 N1 N 0 1 Y N N 18.043 34.410 58.859 -4.471 -2.185 0.316 N7 5T1 12 5T1 C14 C9 C 0 1 Y N N 18.759 33.643 58.018 -3.239 -1.951 -0.121 C14 5T1 13 5T1 C13 C10 C 0 1 N N N 18.183 32.497 57.496 -2.286 -3.037 -0.359 C13 5T1 14 5T1 C12 C11 C 0 1 N N N 18.915 31.693 56.629 -1.053 -2.751 -0.806 C12 5T1 15 5T1 N6 N2 N 0 1 N N N 20.244 32.038 56.274 -0.641 -1.474 -1.052 N6 5T1 16 5T1 C11 C12 C 0 1 N N R 20.980 31.153 55.348 0.724 -1.251 -1.538 C11 5T1 17 5T1 C17 C13 C 0 1 N N N 20.115 30.817 54.119 0.916 -1.981 -2.869 C17 5T1 18 5T1 C10 C14 C 0 1 Y N N 21.265 29.885 56.141 1.709 -1.779 -0.528 C10 5T1 19 5T1 N1 N3 N 0 1 Y N N 22.247 29.791 57.097 2.834 -1.148 -0.095 N1 5T1 20 5T1 C5 C15 C 0 1 Y N N 23.214 30.667 57.574 3.408 0.055 -0.387 C5 5T1 21 5T1 N5 N4 N 0 1 Y N N 20.622 28.726 56.079 1.637 -2.926 0.097 N5 5T1 22 5T1 N4 N5 N 0 1 Y N N 21.131 27.927 56.892 2.640 -3.066 0.891 N4 5T1 23 5T1 C4 C16 C 0 1 Y N N 22.136 28.500 57.554 3.415 -1.996 0.814 C4 5T1 24 5T1 C3 C17 C 0 1 Y N N 23.008 28.063 58.546 4.617 -1.624 1.454 C3 5T1 25 5T1 F1 F1 F 0 1 N N N 22.878 26.805 58.995 5.198 -2.452 2.349 F1 5T1 26 5T1 C2 C18 C 0 1 Y N N 23.978 28.924 59.053 5.186 -0.424 1.159 C2 5T1 27 5T1 C1 C19 C 0 1 Y N N 24.093 30.236 58.570 4.566 0.431 0.218 C1 5T1 28 5T1 C6 C20 C 0 1 Y N N 25.069 31.122 59.026 5.182 1.743 -0.109 C6 5T1 29 5T1 C8 C21 C 0 1 Y N N 26.133 30.841 59.774 5.339 2.794 0.745 C8 5T1 30 5T1 C7 C22 C 0 1 Y N N 25.147 32.428 58.728 5.714 2.124 -1.356 C7 5T1 31 5T1 N2 N6 N 0 1 Y N N 26.231 32.926 59.322 6.162 3.347 -1.249 N2 5T1 32 5T1 N3 N7 N 0 1 Y N N 26.787 31.997 59.922 5.938 3.790 0.060 N3 5T1 33 5T1 C9 C23 C 0 1 N N N 28.032 32.165 60.706 6.296 5.107 0.594 C9 5T1 34 5T1 H1 H1 H 0 1 N N N 23.050 36.943 64.017 -10.044 3.521 0.452 H1 5T1 35 5T1 H2 H2 H 0 1 N N N 23.220 38.403 62.985 -8.579 4.510 0.661 H2 5T1 36 5T1 H3 H3 H 0 1 N N N 21.848 38.273 64.137 -9.208 4.186 -0.972 H3 5T1 37 5T1 H4 H4 H 0 1 N N N 21.657 38.584 60.975 -7.512 2.672 1.873 H4 5T1 38 5T1 H5 H5 H 0 1 N N N 20.545 38.822 62.366 -8.977 1.683 1.664 H5 5T1 39 5T1 H6 H6 H 0 1 N N N 19.012 38.088 60.785 -7.049 0.204 1.963 H6 5T1 40 5T1 H7 H7 H 0 1 N N N 19.532 36.497 61.438 -7.633 0.068 0.287 H7 5T1 41 5T1 H8 H8 H 0 1 N N N 21.624 35.443 57.959 -3.404 1.453 -0.345 H8 5T1 42 5T1 H9 H9 H 0 1 N N N 17.954 36.117 60.058 -6.311 -1.433 0.894 H9 5T1 43 5T1 H10 H10 H 0 1 N N N 17.171 32.229 57.761 -2.574 -4.062 -0.176 H10 5T1 44 5T1 H11 H11 H 0 1 N N N 18.468 30.798 56.222 -0.361 -3.562 -0.976 H11 5T1 45 5T1 H12 H12 H 0 1 N N N 21.923 31.620 55.027 0.888 -0.183 -1.682 H12 5T1 46 5T1 H13 H13 H 0 1 N N N 19.912 31.736 53.550 1.931 -1.815 -3.230 H13 5T1 47 5T1 H14 H14 H 0 1 N N N 20.650 30.100 53.479 0.752 -3.049 -2.724 H14 5T1 48 5T1 H15 H15 H 0 1 N N N 19.164 30.374 54.450 0.204 -1.599 -3.599 H15 5T1 49 5T1 H16 H16 H 0 1 N N N 23.285 31.670 57.179 2.940 0.712 -1.105 H16 5T1 50 5T1 H17 H17 H 0 1 N N N 24.648 28.578 59.826 6.105 -0.127 1.640 H17 5T1 51 5T1 H18 H18 H 0 1 N N N 26.410 29.878 60.178 5.038 2.825 1.782 H18 5T1 52 5T1 H19 H19 H 0 1 N N N 24.452 32.980 58.113 5.747 1.512 -2.245 H19 5T1 53 5T1 H20 H20 H 0 1 N N N 28.356 33.215 60.660 7.305 5.070 1.004 H20 5T1 54 5T1 H21 H21 H 0 1 N N N 27.846 31.885 61.753 6.255 5.846 -0.205 H21 5T1 55 5T1 H22 H22 H 0 1 N N N 28.819 31.520 60.288 5.594 5.382 1.381 H22 5T1 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 5T1 C17 C11 SING N N 1 5T1 C11 C10 SING N N 2 5T1 C11 N6 SING N N 3 5T1 N5 C10 DOUB Y N 4 5T1 N5 N4 SING Y N 5 5T1 C10 N1 SING Y N 6 5T1 N6 C12 SING N N 7 5T1 N6 C16 SING N N 8 5T1 O1 C16 DOUB N N 9 5T1 C12 C13 DOUB N N 10 5T1 C16 C15 SING N N 11 5T1 N4 C4 DOUB Y N 12 5T1 N1 C4 SING Y N 13 5T1 N1 C5 SING Y N 14 5T1 C13 C14 SING N N 15 5T1 C4 C3 SING Y N 16 5T1 C5 C1 DOUB Y N 17 5T1 C15 C14 DOUB Y N 18 5T1 C15 C20 SING Y N 19 5T1 C14 N7 SING Y N 20 5T1 C20 C19 DOUB Y N 21 5T1 C3 F1 SING N N 22 5T1 C3 C2 DOUB Y N 23 5T1 C1 C6 SING N N 24 5T1 C1 C2 SING Y N 25 5T1 C7 C6 SING Y N 26 5T1 C7 N2 DOUB Y N 27 5T1 N7 C18 DOUB Y N 28 5T1 C6 C8 DOUB Y N 29 5T1 C19 C18 SING Y N 30 5T1 C19 O2 SING N N 31 5T1 N2 N3 SING Y N 32 5T1 O2 C21 SING N N 33 5T1 C8 N3 SING Y N 34 5T1 N3 C9 SING N N 35 5T1 C21 C22 SING N N 36 5T1 C22 O3 SING N N 37 5T1 O3 C23 SING N N 38 5T1 C23 H1 SING N N 39 5T1 C23 H2 SING N N 40 5T1 C23 H3 SING N N 41 5T1 C22 H4 SING N N 42 5T1 C22 H5 SING N N 43 5T1 C21 H6 SING N N 44 5T1 C21 H7 SING N N 45 5T1 C20 H8 SING N N 46 5T1 C18 H9 SING N N 47 5T1 C13 H10 SING N N 48 5T1 C12 H11 SING N N 49 5T1 C11 H12 SING N N 50 5T1 C17 H13 SING N N 51 5T1 C17 H14 SING N N 52 5T1 C17 H15 SING N N 53 5T1 C5 H16 SING N N 54 5T1 C2 H17 SING N N 55 5T1 C8 H18 SING N N 56 5T1 C7 H19 SING N N 57 5T1 C9 H20 SING N N 58 5T1 C9 H21 SING N N 59 5T1 C9 H22 SING N N 60 # 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 5T1 InChI InChI 1.03 "InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1" 5T1 InChIKey InChI 1.03 DWHXUGDWKAIASB-CQSZACIVSA-N 5T1 SMILES_CANONICAL CACTVS 3.385 "COCCOc1cnc2C=CN([C@H](C)c3nnc4n3cc(cc4F)c5cnn(C)c5)C(=O)c2c1" 5T1 SMILES CACTVS 3.385 "COCCOc1cnc2C=CN([CH](C)c3nnc4n3cc(cc4F)c5cnn(C)c5)C(=O)c2c1" 5T1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@H](c1nnc2n1cc(cc2F)c3cnn(c3)C)N4C=Cc5c(cc(cn5)OCCOC)C4=O" 5T1 SMILES "OpenEye OEToolkits" 2.0.4 "CC(c1nnc2n1cc(cc2F)c3cnn(c3)C)N4C=Cc5c(cc(cn5)OCCOC)C4=O" # 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 5T1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-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 5T1 "Create component" 2015-11-25 RCSB 5T1 "Initial release" 2016-02-10 RCSB #