data_SCF
# 
_chem_comp.id                                    SCF 
_chem_comp.name                                  5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 F N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        319.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SCF 
_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        2R3I 
_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 
SCF C01  C01  C 0 1 Y N N -0.454 31.525 8.094  1.469  3.709  -0.002 C01  SCF 1  
SCF C02  C02  C 0 1 Y N N 0.087  30.250 8.284  1.338  2.326  -0.001 C02  SCF 2  
SCF N03  N03  N 0 1 Y N N 1.226  30.196 7.470  -0.006 2.054  -0.001 N03  SCF 3  
SCF N04  N04  N 0 1 Y N N 1.458  31.363 6.836  -0.687 3.276  -0.002 N04  SCF 4  
SCF C05  C05  C 0 1 Y N N 0.451  32.178 7.215  0.191  4.252  0.003  C05  SCF 5  
SCF N06  N06  N 0 1 Y N N -0.328 29.205 9.017  2.237  1.334  -0.000 N06  SCF 6  
SCF C07  C07  C 0 1 Y N N 0.450  28.134 8.983  1.852  0.068  0.000  C07  SCF 7  
SCF C08  C08  C 0 1 Y N N 1.666  28.051 8.254  0.483  -0.254 -0.001 C08  SCF 8  
SCF C09  C09  C 0 1 Y N N 2.047  29.124 7.495  -0.440 0.753  -0.001 C09  SCF 9  
SCF N10  N10  N 0 1 N N N 3.198  29.227 6.796  -1.789 0.465  -0.000 N10  SCF 10 
SCF C11  C11  C 0 1 Y N N 0.070  26.987 9.814  2.865  -1.013 0.001  C11  SCF 11 
SCF C12  C12  C 0 1 N N N 4.353  28.450 7.193  -2.241 -0.928 0.000  C12  SCF 12 
SCF C13  C13  C 0 1 Y N N 4.595  27.337 6.250  -3.747 -0.968 0.000  C13  SCF 13 
SCF C14  C14  C 0 1 Y N N 4.514  26.019 6.690  -4.457 -0.987 -1.191 C14  SCF 14 
SCF C15  C15  C 0 1 Y N N 4.757  24.986 5.755  -5.838 -1.023 -1.151 C15  SCF 15 
SCF N16  N16  N 0 1 Y N N 5.031  25.219 4.451  -6.479 -1.040 0.001  N16  SCF 16 
SCF C17  C17  C 0 1 Y N N 5.099  26.509 4.050  -5.837 -1.023 1.153  C17  SCF 17 
SCF C18  C18  C 0 1 Y N N 4.855  27.594 4.910  -4.456 -0.992 1.191  C18  SCF 18 
SCF C19  C19  C 0 1 Y N N 0.021  25.689 9.261  2.464  -2.349 -0.005 C19  SCF 19 
SCF C20  C20  C 0 1 Y N N -0.366 24.580 10.023 3.413  -3.351 -0.005 C20  SCF 20 
SCF C21  C21  C 0 1 Y N N -0.701 24.762 11.362 4.759  -3.035 0.001  C21  SCF 21 
SCF C22  C22  C 0 1 Y N N -0.632 26.024 11.953 5.166  -1.713 0.007  C22  SCF 22 
SCF C23  C23  C 0 1 Y N N -0.270 27.160 11.182 4.226  -0.699 0.001  C23  SCF 23 
SCF F24  F24  F 0 1 N N N -0.226 28.405 11.813 4.623  0.592  0.001  F24  SCF 24 
SCF H01  H01  H 0 1 N N N -1.361 31.926 8.522  2.396  4.262  -0.002 H01  SCF 25 
SCF H05  H05  H 0 1 N N N 0.346  33.202 6.889  -0.042 5.306  0.004  H05  SCF 26 
SCF H08  H08  H 0 1 N N N 2.276  27.161 8.298  0.164  -1.286 -0.001 H08  SCF 27 
SCF HN10 HN10 H 0 0 N N N 3.474  30.186 6.855  -2.438 1.186  -0.000 HN10 SCF 28 
SCF H121 1H12 H 0 0 N N N 4.177  28.036 8.197  -1.864 -1.433 -0.890 H121 SCF 29 
SCF H122 2H12 H 0 0 N N N 5.235  29.108 7.193  -1.864 -1.432 0.890  H122 SCF 30 
SCF H14  H14  H 0 1 N N N 4.272  25.791 7.718  -3.937 -0.972 -2.137 H14  SCF 31 
SCF H15  H15  H 0 1 N N N 4.722  23.963 6.098  -6.398 -1.038 -2.074 H15  SCF 32 
SCF H17  H17  H 0 1 N N N 5.353  26.715 3.021  -6.397 -1.037 2.076  H17  SCF 33 
SCF H18  H18  H 0 1 N N N 4.869  28.607 4.536  -3.936 -0.978 2.138  H18  SCF 34 
SCF H19  H19  H 0 1 N N N 0.289  25.548 8.224  1.414  -2.598 -0.009 H19  SCF 35 
SCF H20  H20  H 0 1 N N N -0.404 23.597 9.578  3.102  -4.386 -0.009 H20  SCF 36 
SCF H21  H21  H 0 1 N N N -1.019 23.915 11.951 5.497  -3.824 0.002  H21  SCF 37 
SCF H22  H22  H 0 1 N N N -0.855 26.137 13.004 6.218  -1.472 0.011  H22  SCF 38 
# 
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 
SCF C17 N16  DOUB Y N 1  
SCF C17 C18  SING N N 2  
SCF N16 C15  SING Y N 3  
SCF C18 C13  DOUB Y N 4  
SCF C15 C14  DOUB Y N 5  
SCF C13 C14  SING Y N 6  
SCF C13 C12  SING Y N 7  
SCF N10 C12  SING Y N 8  
SCF N10 C09  SING N N 9  
SCF N04 C05  DOUB Y N 10 
SCF N04 N03  SING N N 11 
SCF C05 C01  SING Y N 12 
SCF N03 C09  SING N N 13 
SCF N03 C02  SING Y N 14 
SCF C09 C08  DOUB N N 15 
SCF C01 C02  DOUB N N 16 
SCF C08 C07  SING N N 17 
SCF C02 N06  SING Y N 18 
SCF C07 N06  DOUB N N 19 
SCF C07 C11  SING N N 20 
SCF C19 C11  DOUB Y N 21 
SCF C19 C20  SING N N 22 
SCF C11 C23  SING N N 23 
SCF C20 C21  DOUB Y N 24 
SCF C23 F24  SING N N 25 
SCF C23 C22  DOUB Y N 26 
SCF C21 C22  SING Y N 27 
SCF C01 H01  SING Y N 28 
SCF C05 H05  SING N N 29 
SCF C08 H08  SING Y N 30 
SCF N10 HN10 SING N N 31 
SCF C12 H121 SING Y N 32 
SCF C12 H122 SING Y N 33 
SCF C14 H14  SING N N 34 
SCF C15 H15  SING Y N 35 
SCF C17 H17  SING N N 36 
SCF C18 H18  SING Y N 37 
SCF C19 H19  SING N N 38 
SCF C20 H20  SING N N 39 
SCF C21 H21  SING N N 40 
SCF C22 H22  SING Y N 41 
# 
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 
SCF SMILES           ACDLabs              10.04 Fc4ccccc4c2nc1ccnn1c(c2)NCc3ccncc3                                                                           
SCF InChI            InChI                1.02b InChI=1/C18H14FN5/c19-15-4-2-1-3-14(15)16-11-18(24-17(23-16)7-10-22-24)21-12-13-5-8-20-9-6-13/h1-11,21H,12H2 
SCF InChIKey         InChI                1.02b ZAIYYXVHGBMLEC-UHFFFAOYAB                                                                                    
SCF SMILES_CANONICAL CACTVS               3.341 Fc1ccccc1c2cc(NCc3ccncc3)n4nccc4n2                                                                           
SCF SMILES           CACTVS               3.341 Fc1ccccc1c2cc(NCc3ccncc3)n4nccc4n2                                                                           
SCF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2cc(n3c(n2)ccn3)NCc4ccncc4)F                                                                     
SCF SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2cc(n3c(n2)ccn3)NCc4ccncc4)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 
SCF "SYSTEMATIC NAME" ACDLabs              10.04 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine 
SCF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[5,1-b]pyrimidin-7-amine 
# 
