data_A5Y # _chem_comp.id A5Y _chem_comp.name "6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 F N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-07 _chem_comp.pdbx_modified_date 2019-04-26 _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 408.449 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A5Y _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 5WDV _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 A5Y N2 N1 N 0 1 N N N 38.577 -16.244 16.090 -0.638 1.503 -0.040 N2 A5Y 1 A5Y C7 C1 C 0 1 Y N N 34.697 -16.182 15.984 -4.059 -0.048 -0.130 C7 A5Y 2 A5Y C6 C2 C 0 1 Y N N 36.105 -16.325 15.837 -2.733 0.310 -0.118 C6 A5Y 3 A5Y C5 C3 C 0 1 Y N N 36.328 -17.161 14.654 -1.956 -0.935 -0.230 C5 A5Y 4 A5Y C3 C4 C 0 1 N N N 38.672 -17.054 14.914 0.011 0.303 -0.153 C3 A5Y 5 A5Y C1 C5 C 0 1 N N N 37.312 -15.850 16.572 -1.989 1.570 -0.014 C1 A5Y 6 A5Y C21 C6 C 0 1 Y N N 42.449 -17.937 9.732 6.311 -2.140 -0.458 C21 A5Y 7 A5Y C20 C7 C 0 1 Y N N 42.997 -18.210 10.983 5.647 -2.133 0.757 C20 A5Y 8 A5Y C19 C8 C 0 1 Y N N 42.183 -18.505 12.062 4.281 -1.913 0.796 C19 A5Y 9 A5Y C18 C9 C 0 1 Y N N 40.801 -18.527 11.919 3.581 -1.701 -0.377 C18 A5Y 10 A5Y C17 C10 C 0 1 N N N 39.968 -18.837 13.143 2.094 -1.462 -0.335 C17 A5Y 11 A5Y C15 C11 C 0 1 Y N N 40.057 -14.411 16.457 0.499 3.161 1.300 C15 A5Y 12 A5Y N4 N2 N 0 1 N N N 37.567 -17.494 14.233 -0.600 -0.850 -0.243 N4 A5Y 13 A5Y C10 C12 C 0 1 Y N N 39.683 -15.716 16.791 0.111 2.683 0.055 C10 A5Y 14 A5Y C14 C13 C 0 1 Y N N 41.115 -13.778 17.108 1.238 4.325 1.391 C14 A5Y 15 A5Y C13 C14 C 0 1 Y N N 41.800 -14.448 18.121 1.591 5.013 0.244 C13 A5Y 16 A5Y C12 C15 C 0 1 Y N N 41.420 -15.748 18.471 1.207 4.538 -0.996 C12 A5Y 17 A5Y C11 C16 C 0 1 Y N N 40.359 -16.373 17.805 0.468 3.376 -1.094 C11 A5Y 18 A5Y O25 O1 O 0 1 N N N 37.215 -15.132 17.597 -2.565 2.637 0.091 O25 A5Y 19 A5Y N8 N3 N 0 1 Y N N 34.131 -16.858 14.973 -4.120 -1.384 -0.239 N8 A5Y 20 A5Y C26 C17 C 0 1 N N N 32.700 -17.081 14.616 -5.356 -2.170 -0.277 C26 A5Y 21 A5Y C28 C18 C 0 1 N N N 31.765 -16.024 15.170 -5.917 -2.516 1.115 C28 A5Y 22 A5Y O29 O2 O 0 1 N N N 31.420 -15.652 13.832 -7.201 -2.171 0.559 O29 A5Y 23 A5Y C27 C19 C 0 1 N N N 32.270 -16.637 13.231 -6.628 -1.320 -0.455 C27 A5Y 24 A5Y N9 N4 N 0 1 Y N N 35.105 -17.482 14.136 -2.826 -1.915 -0.299 N9 A5Y 25 A5Y S16 S1 S 0 1 N N N 40.188 -17.523 14.321 1.773 0.312 -0.178 S16 A5Y 26 A5Y C23 C20 C 0 1 Y N N 40.232 -18.248 10.673 4.246 -1.709 -1.589 C23 A5Y 27 A5Y C22 C21 C 0 1 Y N N 41.059 -17.957 9.579 5.611 -1.922 -1.629 C22 A5Y 28 A5Y F24 F1 F 0 1 N N N 44.314 -18.212 11.182 6.332 -2.342 1.903 F24 A5Y 29 A5Y H1 H1 H 0 1 N N N 34.183 -15.635 16.760 -4.901 0.624 -0.057 H1 A5Y 30 A5Y H2 H2 H 0 1 N N N 43.089 -17.713 8.891 7.377 -2.312 -0.490 H2 A5Y 31 A5Y H3 H3 H 0 1 N N N 42.625 -18.720 13.024 3.762 -1.908 1.743 H3 A5Y 32 A5Y H4 H4 H 0 1 N N N 38.907 -18.910 12.861 1.640 -1.834 -1.253 H4 A5Y 33 A5Y H5 H5 H 0 1 N N N 40.296 -19.790 13.584 1.666 -1.986 0.520 H5 A5Y 34 A5Y H6 H6 H 0 1 N N N 39.518 -13.885 15.683 0.220 2.627 2.196 H6 A5Y 35 A5Y H7 H7 H 0 1 N N N 41.402 -12.775 16.829 1.540 4.698 2.358 H7 A5Y 36 A5Y H8 H8 H 0 1 N N N 42.620 -13.966 18.633 2.168 5.923 0.318 H8 A5Y 37 A5Y H9 H9 H 0 1 N N N 41.946 -16.270 19.256 1.484 5.078 -1.890 H9 A5Y 38 A5Y H10 H10 H 0 1 N N N 40.066 -17.374 18.084 0.168 3.006 -2.063 H10 A5Y 39 A5Y H11 H11 H 0 1 N N N 32.360 -18.101 14.850 -5.297 -3.023 -0.952 H11 A5Y 40 A5Y H12 H12 H 0 1 N N N 32.268 -15.232 15.744 -5.819 -3.568 1.381 H12 A5Y 41 A5Y H13 H13 H 0 1 N N N 30.926 -16.426 15.758 -5.581 -1.844 1.905 H13 A5Y 42 A5Y H14 H14 H 0 1 N N N 31.734 -17.406 12.656 -6.512 -0.282 -0.144 H14 A5Y 43 A5Y H15 H15 H 0 1 N N N 33.082 -16.220 12.618 -7.095 -1.424 -1.434 H15 A5Y 44 A5Y H16 H16 H 0 1 N N N 39.159 -18.257 10.554 3.698 -1.543 -2.505 H16 A5Y 45 A5Y H17 H17 H 0 1 N N N 40.621 -17.747 8.614 6.129 -1.927 -2.577 H17 A5Y 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 A5Y C22 C21 DOUB Y N 1 A5Y C22 C23 SING Y N 2 A5Y C21 C20 SING Y N 3 A5Y C23 C18 DOUB Y N 4 A5Y C20 F24 SING N N 5 A5Y C20 C19 DOUB Y N 6 A5Y C18 C19 SING Y N 7 A5Y C18 C17 SING N N 8 A5Y C17 S16 SING N N 9 A5Y C27 O29 SING N N 10 A5Y C27 C26 SING N N 11 A5Y O29 C28 SING N N 12 A5Y N9 C5 DOUB Y N 13 A5Y N9 N8 SING Y N 14 A5Y N4 C5 SING N N 15 A5Y N4 C3 DOUB N N 16 A5Y S16 C3 SING N N 17 A5Y C26 N8 SING N N 18 A5Y C26 C28 SING N N 19 A5Y C5 C6 SING Y N 20 A5Y C3 N2 SING N N 21 A5Y N8 C7 SING Y N 22 A5Y C6 C7 DOUB Y N 23 A5Y C6 C1 SING N N 24 A5Y N2 C1 SING N N 25 A5Y N2 C10 SING N N 26 A5Y C15 C10 DOUB Y N 27 A5Y C15 C14 SING Y N 28 A5Y C1 O25 DOUB N N 29 A5Y C10 C11 SING Y N 30 A5Y C14 C13 DOUB Y N 31 A5Y C11 C12 DOUB Y N 32 A5Y C13 C12 SING Y N 33 A5Y C7 H1 SING N N 34 A5Y C21 H2 SING N N 35 A5Y C19 H3 SING N N 36 A5Y C17 H4 SING N N 37 A5Y C17 H5 SING N N 38 A5Y C15 H6 SING N N 39 A5Y C14 H7 SING N N 40 A5Y C13 H8 SING N N 41 A5Y C12 H9 SING N N 42 A5Y C11 H10 SING N N 43 A5Y C26 H11 SING N N 44 A5Y C28 H12 SING N N 45 A5Y C28 H13 SING N N 46 A5Y C27 H14 SING N N 47 A5Y C27 H15 SING N N 48 A5Y C23 H16 SING N N 49 A5Y C22 H17 SING N N 50 # # 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 A5Y SMILES ACDLabs 12.01 "N3(C(c2cn(C1COC1)nc2N=C3SCc4cc(ccc4)F)=O)c5ccccc5" A5Y InChI InChI 1.03 "InChI=1S/C21H17FN4O2S/c22-15-6-4-5-14(9-15)13-29-21-23-19-18(10-25(24-19)17-11-28-12-17)20(27)26(21)16-7-2-1-3-8-16/h1-10,17H,11-13H2" A5Y InChIKey InChI 1.03 IBYYWHNJSYBLSJ-UHFFFAOYSA-N A5Y SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(CSC2=Nc3nn(cc3C(=O)N2c4ccccc4)C5COC5)c1" A5Y SMILES CACTVS 3.385 "Fc1cccc(CSC2=Nc3nn(cc3C(=O)N2c4ccccc4)C5COC5)c1" A5Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4)F)C5COC5" A5Y SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4)F)C5COC5" # # 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 A5Y "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one" A5Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[(3-fluorophenyl)methylsulfanyl]-2-(oxetan-3-yl)-5-phenyl-pyrazolo[3,4-d]pyrimidin-4-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 A5Y "Create component" 2017-07-07 RCSB A5Y "Initial release" 2019-05-01 RCSB ##