data_530 # _chem_comp.id 530 _chem_comp.name "6-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 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 2009-01-06 _chem_comp.pdbx_modified_date 2011-06-04 _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 347.319 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 530 _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 3FMN _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 530 F25 F25 F 0 1 N N N 14.089 10.686 30.623 -6.711 -2.470 -0.003 F25 530 1 530 C21 C21 C 0 1 Y N N 15.354 11.109 30.811 -5.800 -1.474 -0.072 C21 530 2 530 C20 C20 C 0 1 Y N N 15.995 11.886 29.843 -5.486 -0.909 -1.296 C20 530 3 530 C19 C19 C 0 1 Y N N 17.309 12.317 30.050 -4.555 0.110 -1.370 C19 530 4 530 C22 C22 C 0 1 Y N N 16.024 10.767 31.983 -5.185 -1.018 1.081 C22 530 5 530 C23 C23 C 0 1 Y N N 17.333 11.200 32.186 -4.253 0.002 1.011 C23 530 6 530 F24 F24 F 0 1 N N N 17.965 10.861 33.320 -3.654 0.448 2.136 F24 530 7 530 C12 C12 C 0 1 Y N N 17.978 11.978 31.227 -3.934 0.566 -0.218 C12 530 8 530 O11 O11 O 0 1 N N N 19.276 12.400 31.432 -3.017 1.568 -0.289 O11 530 9 530 C3 C3 C 0 1 Y N N 20.315 11.509 31.330 -1.705 1.231 -0.286 C3 530 10 530 N2 N2 N 0 1 Y N N 21.579 11.880 31.698 -1.376 -0.054 -0.324 N2 530 11 530 N4 N4 N 0 1 Y N N 20.046 10.266 30.859 -0.802 2.193 -0.252 N4 530 12 530 C6 C6 C 0 1 Y N N 21.036 9.352 30.744 0.495 1.900 -0.249 C6 530 13 530 N7 N7 N 0 1 Y N N 21.090 8.075 30.325 1.642 2.634 -0.219 N7 530 14 530 N8 N8 N 0 1 Y N N 22.412 7.592 30.418 2.746 1.775 -0.233 N8 530 15 530 C9 C9 C 0 1 Y N N 23.152 8.606 30.902 2.344 0.531 -0.270 C9 530 16 530 C5 C5 C 0 1 Y N N 22.398 9.748 31.144 0.882 0.541 -0.282 C5 530 17 530 C1 C1 C 0 1 Y N N 22.629 11.036 31.622 -0.111 -0.437 -0.323 C1 530 18 530 N10 N10 N 0 1 N N N 24.483 8.433 31.110 3.162 -0.600 -0.294 N10 530 19 530 C13 C13 C 0 1 N N N 25.427 9.514 31.306 4.620 -0.451 -0.276 C13 530 20 530 C18 C18 C 0 1 N N N 26.379 9.596 30.115 5.268 -1.683 -0.915 C18 530 21 530 C17 C17 C 0 1 N N N 27.489 10.612 30.387 6.791 -1.555 -0.822 C17 530 22 530 O16 O16 O 0 1 N N N 28.175 10.281 31.600 7.173 -1.409 0.548 O16 530 23 530 C15 C15 C 0 1 N N N 27.334 10.292 32.760 6.634 -0.248 1.184 C15 530 24 530 C14 C14 C 0 1 N N N 26.207 9.272 32.595 5.105 -0.325 1.171 C14 530 25 530 H20 H20 H 0 1 N N N 15.476 12.154 28.935 -5.970 -1.264 -2.194 H20 530 26 530 H19 H19 H 0 1 N N N 17.806 12.912 29.299 -4.311 0.551 -2.326 H19 530 27 530 H22 H22 H 0 1 N N N 15.530 10.167 32.733 -5.434 -1.457 2.036 H22 530 28 530 HN7 HN7 H 0 1 N N N 20.308 7.546 29.996 1.687 3.603 -0.192 HN7 530 29 530 H1 H1 H 0 1 N N N 23.618 11.349 31.922 0.148 -1.485 -0.353 H1 530 30 530 HN10 HN10 H 0 0 N N N 24.542 7.888 31.946 2.766 -1.485 -0.322 HN10 530 31 530 H13 H13 H 0 1 N N N 24.886 10.468 31.385 4.902 0.440 -0.836 H13 530 32 530 H18 H18 H 0 1 N N N 26.829 8.607 29.944 4.946 -2.580 -0.386 H18 530 33 530 H18A H18A H 0 0 N N N 25.813 9.915 29.227 4.972 -1.750 -1.962 H18A 530 34 530 H17 H17 H 0 1 N N N 28.204 10.600 29.551 7.258 -2.448 -1.236 H17 530 35 530 H17A H17A H 0 0 N N N 27.044 11.613 30.487 7.117 -0.680 -1.385 H17A 530 36 530 H15 H15 H 0 1 N N N 27.932 10.033 33.646 6.987 -0.201 2.214 H15 530 37 530 H15A H15A H 0 0 N N N 26.900 11.295 32.883 6.958 0.643 0.647 H15A 530 38 530 H14 H14 H 0 1 N N N 25.519 9.360 33.449 4.691 0.581 1.616 H14 530 39 530 H14A H14A H 0 0 N N N 26.650 8.266 32.551 4.779 -1.194 1.742 H14A 530 40 # 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 530 F25 C21 SING N N 1 530 C21 C20 DOUB Y N 2 530 C21 C22 SING Y N 3 530 C20 C19 SING Y N 4 530 C19 C12 DOUB Y N 5 530 C22 C23 DOUB Y N 6 530 C23 F24 SING N N 7 530 C23 C12 SING Y N 8 530 C12 O11 SING N N 9 530 O11 C3 SING N N 10 530 C3 N2 DOUB Y N 11 530 C3 N4 SING Y N 12 530 N2 C1 SING Y N 13 530 N4 C6 DOUB Y N 14 530 C6 N7 SING Y N 15 530 C6 C5 SING Y N 16 530 N7 N8 SING Y N 17 530 N8 C9 DOUB Y N 18 530 C9 C5 SING Y N 19 530 C9 N10 SING N N 20 530 C5 C1 DOUB Y N 21 530 N10 C13 SING N N 22 530 C13 C18 SING N N 23 530 C13 C14 SING N N 24 530 C18 C17 SING N N 25 530 C17 O16 SING N N 26 530 O16 C15 SING N N 27 530 C15 C14 SING N N 28 530 C20 H20 SING N N 29 530 C19 H19 SING N N 30 530 C22 H22 SING N N 31 530 N7 HN7 SING N N 32 530 C1 H1 SING N N 33 530 N10 HN10 SING N N 34 530 C13 H13 SING N N 35 530 C18 H18 SING N N 36 530 C18 H18A SING N N 37 530 C17 H17 SING N N 38 530 C17 H17A SING N N 39 530 C15 H15 SING N N 40 530 C15 H15A SING N N 41 530 C14 H14 SING N N 42 530 C14 H14A SING N N 43 # 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 530 SMILES ACDLabs 10.04 "Fc4ccc(Oc1ncc2c(nnc2n1)NC3CCOCC3)c(F)c4" 530 SMILES_CANONICAL CACTVS 3.341 "Fc1ccc(Oc2ncc3c([nH]nc3NC4CCOCC4)n2)c(F)c1" 530 SMILES CACTVS 3.341 "Fc1ccc(Oc2ncc3c([nH]nc3NC4CCOCC4)n2)c(F)c1" 530 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1F)F)Oc2ncc3c(n2)[nH]nc3NC4CCOCC4" 530 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1F)F)Oc2ncc3c(n2)[nH]nc3NC4CCOCC4" 530 InChI InChI 1.03 "InChI=1S/C16H15F2N5O2/c17-9-1-2-13(12(18)7-9)25-16-19-8-11-14(22-23-15(11)21-16)20-10-3-5-24-6-4-10/h1-2,7-8,10H,3-6H2,(H2,19,20,21,22,23)" 530 InChIKey InChI 1.03 LOAPRHLXCJAODL-UHFFFAOYSA-N # 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 530 "SYSTEMATIC NAME" ACDLabs 10.04 "6-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine" 530 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-(2,4-difluorophenoxy)-N-(oxan-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 530 "Create component" 2009-01-06 RCSB 530 "Modify aromatic_flag" 2011-06-04 RCSB 530 "Modify descriptor" 2011-06-04 RCSB #