data_SCX
# 
_chem_comp.id                                    SCX 
_chem_comp.name                                  N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H17 F2 N7" 
_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                        381.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SCX 
_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        2R3M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
SCX C01  C01  C 0 1 Y N N -0.675 31.157 8.222  1.846  3.366  0.300  C01  SCX 1  
SCX C02  C02  C 0 1 Y N N -0.109 29.957 8.607  1.580  2.005  0.209  C02  SCX 2  
SCX N03  N03  N 0 1 Y N N 1.127  29.880 7.975  0.216  1.868  0.178  N03  SCX 3  
SCX N04  N04  N 0 1 Y N N 1.377  30.991 7.194  -0.342 3.149  0.249  N04  SCX 4  
SCX C05  C05  C 0 1 Y N N 0.294  31.754 7.365  0.628  4.031  0.327  C05  SCX 5  
SCX N06  N06  N 0 1 Y N N -0.564 28.969 9.452  2.378  0.931  0.156  N06  SCX 6  
SCX C07  C07  C 0 1 Y N N 0.211  27.949 9.625  1.870  -0.289 0.070  C07  SCX 7  
SCX C08  C08  C 0 1 Y N N 1.552  27.778 8.991  0.476  -0.473 0.035  C08  SCX 8  
SCX C09  C09  C 0 1 Y N N 1.996  28.782 8.199  -0.343 0.618  0.089  C09  SCX 9  
SCX N10  N10  N 0 1 N N N 3.240  28.830 7.586  -1.713 0.467  0.057  N10  SCX 10 
SCX C11  C11  C 0 1 Y N N -0.218 26.867 10.541 2.772  -1.462 0.012  C11  SCX 11 
SCX C12  C12  C 0 1 N N N 4.441  28.074 7.879  -2.300 -0.873 -0.038 C12  SCX 12 
SCX C13  C13  C 0 1 Y N N 4.540  26.880 7.005  -3.803 -0.763 -0.056 C13  SCX 13 
SCX C14  C14  C 0 1 Y N N 4.503  25.606 7.517  -4.489 -0.636 -1.254 C14  SCX 14 
SCX N15  N15  N 0 1 Y N N 4.557  24.496 6.758  -5.808 -0.541 -1.234 N15  SCX 15 
SCX C16  C16  C 0 1 Y N N 4.632  24.684 5.428  -6.472 -0.567 -0.088 C16  SCX 16 
SCX N17  N17  N 0 1 Y N N 4.671  25.880 4.819  -5.847 -0.687 1.074  N17  SCX 17 
SCX C18  C18  C 0 1 Y N N 4.606  26.953 5.618  -4.529 -0.792 1.124  C18  SCX 18 
SCX C19  C19  C 0 1 Y N N -0.336 27.144 11.900 3.179  -2.094 1.189  C19  SCX 19 
SCX C20  C20  C 0 1 Y N N -0.756 26.169 12.810 4.020  -3.189 1.126  C20  SCX 20 
SCX C21  C21  C 0 1 Y N N -1.038 24.876 12.364 4.459  -3.659 -0.098 C21  SCX 21 
SCX C22  C22  C 0 1 Y N N -0.913 24.577 11.008 4.060  -3.039 -1.268 C22  SCX 22 
SCX C23  C23  C 0 1 Y N N -0.511 25.575 10.105 3.215  -1.946 -1.222 C23  SCX 23 
SCX C24  C24  C 0 1 N N N -1.994 31.700 8.633  3.210  4.004  0.363  C24  SCX 24 
SCX N25  N25  N 0 1 N N N 4.668  23.582 4.642  -7.853 -0.465 -0.105 N25  SCX 25 
SCX C26  C26  C 0 1 N N N -3.135 30.752 8.312  3.749  4.196  -1.056 C26  SCX 26 
SCX F27  F27  F 0 1 N N N -0.079 28.354 12.372 2.752  -1.636 2.386  F27  SCX 27 
SCX F28  F28  F 0 1 N N N -0.414 25.242 8.807  2.822  -1.344 -2.366 F28  SCX 28 
SCX H05  H05  H 0 1 N N N 0.166  32.722 6.902  0.499  5.101  0.394  H05  SCX 29 
SCX H08  H08  H 0 1 N N N 2.143  26.890 9.157  0.058  -1.466 -0.035 H08  SCX 30 
SCX HN10 HN10 H 0 0 N N N 3.527  29.778 7.722  -2.289 1.246  0.096  HN10 SCX 31 
SCX H121 1H12 H 0 0 N N N 4.412  27.748 8.929  -1.960 -1.354 -0.955 H121 SCX 32 
SCX H122 2H12 H 0 0 N N N 5.315  28.717 7.698  -1.989 -1.467 0.821  H122 SCX 33 
SCX H14  H14  H 0 1 N N N 4.426  25.489 8.588  -3.953 -0.613 -2.191 H14  SCX 34 
SCX H18  H18  H 0 1 N N N 4.605  27.931 5.159  -4.025 -0.890 2.074  H18  SCX 35 
SCX H20  H20  H 0 1 N N N -0.862 26.415 13.856 4.336  -3.678 2.035  H20  SCX 36 
SCX H21  H21  H 0 1 N N N -1.350 24.114 13.063 5.117  -4.515 -0.141 H21  SCX 37 
SCX H22  H22  H 0 1 N N N -1.125 23.579 10.652 4.407  -3.411 -2.221 H22  SCX 38 
SCX H241 1H24 H 0 0 N N N -1.978 31.872 9.719  3.135  4.972  0.858  H241 SCX 39 
SCX H242 2H24 H 0 0 N N N -2.163 32.633 8.075  3.886  3.360  0.925  H242 SCX 40 
SCX H251 1H25 H 0 0 N N N 4.677  23.858 3.681  -8.322 -0.377 -0.949 H251 SCX 41 
SCX H252 2H25 H 0 0 N N N 5.493  23.055 4.845  -8.350 -0.483 0.728  H252 SCX 42 
SCX H261 1H26 H 0 0 N N N -3.692 30.523 9.232  4.736  4.658  -1.010 H261 SCX 43 
SCX H262 2H26 H 0 0 N N N -3.810 31.225 7.583  3.824  3.228  -1.551 H262 SCX 44 
SCX H263 3H26 H 0 0 N N N -2.730 29.822 7.887  3.073  4.840  -1.618 H263 SCX 45 
# 
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 
SCX N25 C16  SING Y N 1  
SCX N17 C16  DOUB N N 2  
SCX N17 C18  SING Y N 3  
SCX C16 N15  SING Y N 4  
SCX C18 C13  DOUB Y N 5  
SCX N15 C14  DOUB Y N 6  
SCX C13 C14  SING Y N 7  
SCX C13 C12  SING Y N 8  
SCX N04 C05  DOUB N N 9  
SCX N04 N03  SING Y N 10 
SCX C05 C01  SING N N 11 
SCX N10 C12  SING Y N 12 
SCX N10 C09  SING N N 13 
SCX N03 C09  SING Y N 14 
SCX N03 C02  SING N N 15 
SCX C09 C08  DOUB N N 16 
SCX C01 C02  DOUB N N 17 
SCX C01 C24  SING Y N 18 
SCX C26 C24  SING N N 19 
SCX C02 N06  SING N N 20 
SCX F28 C23  SING Y N 21 
SCX C08 C07  SING N N 22 
SCX N06 C07  DOUB N N 23 
SCX C07 C11  SING Y N 24 
SCX C23 C11  DOUB Y N 25 
SCX C23 C22  SING Y N 26 
SCX C11 C19  SING Y N 27 
SCX C22 C21  DOUB Y N 28 
SCX C19 F27  SING N N 29 
SCX C19 C20  DOUB N N 30 
SCX C21 C20  SING Y N 31 
SCX C05 H05  SING N N 32 
SCX C08 H08  SING Y N 33 
SCX N10 HN10 SING N N 34 
SCX C12 H121 SING Y N 35 
SCX C12 H122 SING N N 36 
SCX C14 H14  SING Y N 37 
SCX C18 H18  SING Y N 38 
SCX C20 H20  SING N N 39 
SCX C21 H21  SING N N 40 
SCX C22 H22  SING N N 41 
SCX C24 H241 SING N N 42 
SCX C24 H242 SING N N 43 
SCX N25 H251 SING N N 44 
SCX N25 H252 SING N N 45 
SCX C26 H261 SING N N 46 
SCX C26 H262 SING N N 47 
SCX C26 H263 SING N N 48 
# 
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 
SCX SMILES           ACDLabs              10.04 Fc4cccc(F)c4c1nc3c(cnn3c(c1)NCc2cnc(nc2)N)CC                                                                                                             
SCX InChI            InChI                1.02b InChI=1/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)/f/h22H2 
SCX InChIKey         InChI                1.02b HQPVGVSQPQVZLD-MRSUPTMICX                                                                                                                                
SCX SMILES_CANONICAL CACTVS               3.341 CCc1cnn2c(NCc3cnc(N)nc3)cc(nc12)c4c(F)cccc4F                                                                                                             
SCX SMILES           CACTVS               3.341 CCc1cnn2c(NCc3cnc(N)nc3)cc(nc12)c4c(F)cccc4F                                                                                                             
SCX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1cnn2c1nc(cc2NCc3cnc(nc3)N)c4c(cccc4F)F                                                                                                               
SCX SMILES           "OpenEye OEToolkits" 1.5.0 CCc1cnn2c1nc(cc2NCc3cnc(nc3)N)c4c(cccc4F)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 
SCX "SYSTEMATIC NAME" ACDLabs              10.04 N-[(2-aminopyrimidin-5-yl)methyl]-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine  
SCX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(2-aminopyrimidin-5-yl)methyl]-5-(2,6-difluorophenyl)-3-ethyl-pyrazolo[5,1-b]pyrimidin-7-amine 
# 
