data_SCZ
# 
_chem_comp.id                                    SCZ 
_chem_comp.name                                  3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 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                        341.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SCZ 
_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        2R3N 
_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 
SCZ C01  C01  C 0 1 Y N N -0.170 30.525 8.271  2.182  2.604  0.134  C01  SCZ 1  
SCZ C02  C02  C 0 1 Y N N 0.529  29.348 8.507  1.672  1.312  0.094  C02  SCZ 2  
SCZ N03  N03  N 0 1 Y N N 1.720  29.475 7.782  0.305  1.424  0.074  N03  SCZ 3  
SCZ N04  N04  N 0 1 Y N N 1.776  30.671 7.087  -0.009 2.788  0.102  N04  SCZ 4  
SCZ C05  C05  C 0 1 Y N N 0.643  31.291 7.417  1.106  3.480  0.142  C05  SCZ 5  
SCZ N06  N06  N 0 1 Y N N 0.267  28.214 9.225  2.260  0.109  0.075  N06  SCZ 6  
SCZ C07  C07  C 0 1 Y N N 1.205  27.261 9.209  1.538  -0.999 0.035  C07  SCZ 7  
SCZ C08  C08  C 0 1 Y N N 2.465  27.318 8.468  0.134  -0.928 0.013  C08  SCZ 8  
SCZ C09  C09  C 0 1 Y N N 2.700  28.455 7.778  -0.472 0.296  0.034  C09  SCZ 9  
SCZ N10  N10  N 0 1 N N N 3.818  28.698 7.051  -1.848 0.395  0.013  N10  SCZ 10 
SCZ C11  C11  C 0 1 Y N N 0.973  26.006 9.970  2.211  -2.319 0.014  C11  SCZ 11 
SCZ C12  C12  C 0 1 N N N 5.088  27.997 7.058  -2.669 -0.817 -0.030 C12  SCZ 12 
SCZ C13  C13  C 0 1 Y N N 5.123  26.841 6.096  -4.127 -0.436 -0.045 C13  SCZ 13 
SCZ C14  C14  C 0 1 Y N N 5.107  27.066 4.733  -4.823 -0.282 1.139  C14  SCZ 14 
SCZ N15  N15  N 0 1 Y N N 5.178  26.077 3.797  -6.097 0.056  1.134  N15  SCZ 15 
SCZ C16  C16  C 0 1 Y N N 5.254  24.812 4.258  -6.756 0.261  0.010  C16  SCZ 16 
SCZ C17  C17  C 0 1 Y N N 5.249  24.480 5.603  -6.126 0.125  -1.213 C17  SCZ 17 
SCZ C18  C18  C 0 1 Y N N 5.179  25.512 6.536  -4.786 -0.230 -1.248 C18  SCZ 18 
SCZ C19  C19  C 0 1 Y N N -0.318 25.713 10.391 1.455  -3.490 -0.033 C19  SCZ 19 
SCZ C20  C20  C 0 1 Y N N -0.589 24.544 11.108 2.088  -4.716 -0.053 C20  SCZ 20 
SCZ C21  C21  C 0 1 Y N N 0.448  23.680 11.445 3.469  -4.786 -0.026 C21  SCZ 21 
SCZ C22  C22  C 0 1 Y N N 1.757  23.969 11.029 4.224  -3.628 0.022  C22  SCZ 22 
SCZ C23  C23  C 0 1 Y N N 2.021  25.133 10.288 3.603  -2.396 0.036  C23  SCZ 23 
SCZ C24  C24  C 0 1 N N N -1.531 30.966 8.755  3.640  2.984  0.169  C24  SCZ 24 
SCZ C25  C25  C 0 1 N N N -2.524 29.957 9.242  4.172  3.847  -0.977 C25  SCZ 25 
SCZ C26  C26  C 0 1 N N N -1.888 30.927 10.216 3.980  4.456  0.413  C26  SCZ 26 
SCZ H05  H05  H 0 1 N N N 0.378  32.277 7.066  1.174  4.558  0.171  H05  SCZ 27 
SCZ H08  H08  H 0 1 N N N 3.167  26.498 8.472  -0.458 -1.830 -0.019 H08  SCZ 28 
SCZ HN10 HN10 H 0 0 N N N 4.067  29.630 7.316  -2.272 1.268  0.027  HN10 SCZ 29 
SCZ H121 1H12 H 0 0 N N N 5.264  27.609 8.072  -2.433 -1.385 -0.930 H121 SCZ 30 
SCZ H122 2H12 H 0 0 N N N 5.864  28.712 6.747  -2.463 -1.428 0.849  H122 SCZ 31 
SCZ H14  H14  H 0 1 N N N 5.034  28.087 4.388  -4.317 -0.441 2.080  H14  SCZ 32 
SCZ H16  H16  H 0 1 N N N 5.323  24.011 3.537  -7.799 0.537  0.045  H16  SCZ 33 
SCZ H17  H17  H 0 1 N N N 5.298  23.449 5.920  -6.671 0.293  -2.131 H17  SCZ 34 
SCZ H18  H18  H 0 1 N N N 5.168  25.289 7.593  -4.267 -0.339 -2.188 H18  SCZ 35 
SCZ H19  H19  H 0 1 N N N -1.122 26.397 10.162 0.377  -3.437 -0.054 H19  SCZ 36 
SCZ H20  H20  H 0 1 N N N -1.602 24.312 11.400 1.503  -5.624 -0.090 H20  SCZ 37 
SCZ H21  H21  H 0 1 N N N 0.247  22.791 12.024 3.960  -5.748 -0.041 H21  SCZ 38 
SCZ H22  H22  H 0 1 N N N 2.563  23.295 11.279 5.302  -3.688 0.044  H22  SCZ 39 
SCZ H23  H23  H 0 1 N N N 3.028  25.354 9.965  4.194  -1.492 0.068  H23  SCZ 40 
SCZ H24  H24  H 0 1 N N N -1.531 31.750 7.984  4.311  2.236  0.589  H24  SCZ 41 
SCZ H251 1H25 H 0 0 N N N -3.578 29.794 8.972  5.194  3.666  -1.311 H251 SCZ 42 
SCZ H252 2H25 H 0 0 N N N -2.641 28.865 9.175  3.467  4.140  -1.756 H252 SCZ 43 
SCZ H261 1H26 H 0 0 N N N -1.269 30.756 11.109 3.150  5.149  0.549  H261 SCZ 44 
SCZ H262 2H26 H 0 0 N N N -2.244 31.648 10.967 4.876  4.675  0.994  H262 SCZ 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 
SCZ N15 C16  DOUB Y N 1  
SCZ N15 C14  SING N N 2  
SCZ C16 C17  SING Y N 3  
SCZ C14 C13  DOUB Y N 4  
SCZ C17 C18  DOUB Y N 5  
SCZ C13 C18  SING Y N 6  
SCZ C13 C12  SING Y N 7  
SCZ N10 C12  SING N N 8  
SCZ N10 C09  SING Y N 9  
SCZ N04 C05  DOUB N N 10 
SCZ N04 N03  SING Y N 11 
SCZ C05 C01  SING N N 12 
SCZ C09 N03  SING Y N 13 
SCZ C09 C08  DOUB Y N 14 
SCZ N03 C02  SING N N 15 
SCZ C01 C02  DOUB N N 16 
SCZ C01 C24  SING N N 17 
SCZ C08 C07  SING Y N 18 
SCZ C02 N06  SING Y N 19 
SCZ C24 C25  SING N N 20 
SCZ C24 C26  SING N N 21 
SCZ C07 N06  DOUB Y N 22 
SCZ C07 C11  SING N N 23 
SCZ C25 C26  SING Y N 24 
SCZ C11 C23  DOUB N N 25 
SCZ C11 C19  SING Y N 26 
SCZ C23 C22  SING Y N 27 
SCZ C19 C20  DOUB Y N 28 
SCZ C22 C21  DOUB N N 29 
SCZ C20 C21  SING Y N 30 
SCZ C05 H05  SING N N 31 
SCZ C08 H08  SING N N 32 
SCZ N10 HN10 SING Y N 33 
SCZ C12 H121 SING N N 34 
SCZ C12 H122 SING Y N 35 
SCZ C14 H14  SING N N 36 
SCZ C16 H16  SING N N 37 
SCZ C17 H17  SING Y N 38 
SCZ C18 H18  SING N N 39 
SCZ C19 H19  SING Y N 40 
SCZ C20 H20  SING N N 41 
SCZ C21 H21  SING N N 42 
SCZ C22 H22  SING N N 43 
SCZ C23 H23  SING N N 44 
SCZ C24 H24  SING N N 45 
SCZ C25 H251 SING N N 46 
SCZ C25 H252 SING N N 47 
SCZ C26 H261 SING N N 48 
SCZ C26 H262 SING N N 49 
# 
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 
SCZ SMILES           ACDLabs              10.04 n1c(cc(n2ncc(c12)C3CC3)NCc4cccnc4)c5ccccc5                                                                                         
SCZ InChI            InChI                1.02b InChI=1/C21H19N5/c1-2-6-17(7-3-1)19-11-20(23-13-15-5-4-10-22-12-15)26-21(25-19)18(14-24-26)16-8-9-16/h1-7,10-12,14,16,23H,8-9,13H2 
SCZ InChIKey         InChI                1.02b CCDIUVLNHCGSMH-UHFFFAOYAX                                                                                                          
SCZ SMILES_CANONICAL CACTVS               3.341 C1CC1c2cnn3c(NCc4cccnc4)cc(nc23)c5ccccc5                                                                                           
SCZ SMILES           CACTVS               3.341 C1CC1c2cnn3c(NCc4cccnc4)cc(nc23)c5ccccc5                                                                                           
SCZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cc(n3c(n2)c(cn3)C4CC4)NCc5cccnc5                                                                                       
SCZ SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cc(n3c(n2)c(cn3)C4CC4)NCc5cccnc5                                                                                       
# 
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 
SCZ "SYSTEMATIC NAME" ACDLabs              10.04 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine 
SCZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[5,1-b]pyrimidin-7-amine 
# 
