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 
# 
