data_KSF
# 
_chem_comp.id                                    KSF 
_chem_comp.name                                  N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H13 Cl N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        320.776 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KSF 
_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        2ZM1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
KSF CL23 CL23 CL 0 0 N N N 21.026 38.793 5.523  -4.686 -1.371 0.766  CL23 KSF 1  
KSF C18  C18  C  0 1 Y N N 19.775 37.624 6.076  -4.197 0.188  0.181  C18  KSF 2  
KSF C17  C17  C  0 1 Y N N 19.882 37.066 7.457  -2.890 0.392  -0.249 C17  KSF 3  
KSF C22  C22  C  0 1 Y N N 18.903 36.169 7.891  -2.503 1.641  -0.716 C22  KSF 4  
KSF C21  C21  C  0 1 Y N N 17.848 35.840 7.030  -3.416 2.676  -0.753 C21  KSF 5  
KSF C20  C20  C  0 1 Y N N 17.740 36.363 5.735  -4.715 2.471  -0.325 C20  KSF 6  
KSF C19  C19  C  0 1 Y N N 18.696 37.273 5.255  -5.107 1.227  0.135  C19  KSF 7  
KSF N16  N16  N  0 1 N N N 20.941 37.420 8.252  -1.968 -0.659 -0.210 N16  KSF 8  
KSF C2   C2   C  0 1 Y N N 22.239 36.971 8.093  -0.614 -0.387 -0.130 C2   KSF 9  
KSF N3   N3   N  0 1 Y N N 22.558 35.924 7.300  -0.194 0.855  0.025  N3   KSF 10 
KSF C4   C4   C  0 1 Y N N 23.824 35.504 7.178  1.106  1.147  0.105  C4   KSF 11 
KSF C5   C5   C  0 1 Y N N 24.900 36.075 7.828  2.058  0.178  0.030  C5   KSF 12 
KSF N6   N6   N  0 1 Y N N 24.657 37.122 8.659  1.677  -1.143 -0.134 N6   KSF 13 
KSF C7   C7   C  0 1 Y N N 25.473 37.877 9.405  2.342  -2.304 -0.241 C7   KSF 14 
KSF N8   N8   N  0 1 Y N N 24.749 38.804 10.058 1.484  -3.285 -0.383 N8   KSF 15 
KSF C9   C9   C  0 1 Y N N 23.448 38.680 9.742  0.240  -2.804 -0.373 C9   KSF 16 
KSF C1   C1   C  0 1 Y N N 23.387 37.592 8.816  0.327  -1.440 -0.209 C1   KSF 17 
KSF C10  C10  C  0 1 Y N N 26.260 35.461 7.566  3.488  0.533  0.120  C10  KSF 18 
KSF C11  C11  C  0 1 Y N N 26.570 34.972 6.270  4.004  1.071  1.302  C11  KSF 19 
KSF C12  C12  C  0 1 Y N N 27.809 34.359 5.977  5.341  1.400  1.379  C12  KSF 20 
KSF C13  C13  C  0 1 Y N N 28.748 34.218 7.007  6.171  1.199  0.290  C13  KSF 21 
KSF C14  C14  C  0 1 Y N N 28.434 34.665 8.316  5.667  0.666  -0.883 C14  KSF 22 
KSF C15  C15  C  0 1 Y N N 27.202 35.285 8.587  4.333  0.327  -0.973 C15  KSF 23 
KSF H22  H22  H  0 1 N N N 18.959 35.734 8.878  -1.489 1.803  -1.050 H22  KSF 24 
KSF H21  H21  H  0 1 N N N 17.088 35.156 7.378  -3.115 3.648  -1.117 H21  KSF 25 
KSF H20  H20  H  0 1 N N N 16.917 36.065 5.102  -5.427 3.283  -0.354 H20  KSF 26 
KSF H19  H19  H  0 1 N N N 18.600 37.696 4.266  -6.123 1.069  0.464  H19  KSF 27 
KSF HN16 HN16 H  0 0 N N N 20.761 38.052 9.006  -2.278 -1.577 -0.238 HN16 KSF 28 
KSF H4   H4   H  0 1 N N N 24.016 34.663 6.528  1.410  2.176  0.232  H4   KSF 29 
KSF H7   H7   H  0 1 N N N 26.545 37.760 9.472  3.416  -2.414 -0.215 H7   KSF 30 
KSF H9   H9   H  0 1 N N N 22.625 39.275 10.109 -0.669 -3.379 -0.471 H9   KSF 31 
KSF H11  H11  H  0 1 N N N 25.836 35.072 5.484  3.358  1.230  2.152  H11  KSF 32 
KSF H12  H12  H  0 1 N N N 28.028 34.007 4.980  5.741  1.817  2.292  H12  KSF 33 
KSF H13  H13  H  0 1 N N N 29.709 33.770 6.805  7.217  1.459  0.356  H13  KSF 34 
KSF H14  H14  H  0 1 N N N 29.149 34.527 9.113  6.320  0.511  -1.729 H14  KSF 35 
KSF H15  H15  H  0 1 N N N 26.981 35.627 9.587  3.942  -0.093 -1.888 H15  KSF 36 
# 
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 
KSF CL23 C18  SING N N 1  
KSF C18  C17  DOUB Y N 2  
KSF C18  C19  SING Y N 3  
KSF C17  C22  SING Y N 4  
KSF C17  N16  SING N N 5  
KSF C22  C21  DOUB Y N 6  
KSF C21  C20  SING N N 7  
KSF C20  C19  DOUB Y N 8  
KSF N16  C2   SING N N 9  
KSF C2   N3   DOUB Y N 10 
KSF C2   C1   SING N N 11 
KSF N3   C4   SING N N 12 
KSF C4   C5   DOUB N N 13 
KSF C5   N6   SING N N 14 
KSF C5   C10  SING Y N 15 
KSF N6   C7   SING Y N 16 
KSF N6   C1   SING Y N 17 
KSF C7   N8   DOUB Y N 18 
KSF N8   C9   SING N N 19 
KSF C9   C1   DOUB Y N 20 
KSF C10  C11  DOUB N N 21 
KSF C10  C15  SING Y N 22 
KSF C11  C12  SING Y N 23 
KSF C12  C13  DOUB Y N 24 
KSF C13  C14  SING N N 25 
KSF C14  C15  DOUB Y N 26 
KSF C22  H22  SING Y N 27 
KSF C21  H21  SING N N 28 
KSF C20  H20  SING Y N 29 
KSF C19  H19  SING Y N 30 
KSF N16  HN16 SING Y N 31 
KSF C4   H4   SING N N 32 
KSF C7   H7   SING Y N 33 
KSF C9   H9   SING N N 34 
KSF C11  H11  SING Y N 35 
KSF C12  H12  SING N N 36 
KSF C13  H13  SING Y N 37 
KSF C14  H14  SING N N 38 
KSF C15  H15  SING N N 39 
# 
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 
KSF SMILES           ACDLabs              10.04 Clc1ccccc1Nc3ncc(n2c3cnc2)c4ccccc4                                                                                  
KSF InChI            InChI                1.02b InChI=1/C18H13ClN4/c19-14-8-4-5-9-15(14)22-18-17-10-20-12-23(17)16(11-21-18)13-6-2-1-3-7-13/h1-12H,(H,21,22)/f/h22H 
KSF InChIKey         InChI                1.02b NNBICZMPIJMWGC-QWOVJGMICB                                                                                           
KSF SMILES_CANONICAL CACTVS               3.341 Clc1ccccc1Nc2ncc(n3cncc23)c4ccccc4                                                                                  
KSF SMILES           CACTVS               3.341 Clc1ccccc1Nc2ncc(n3cncc23)c4ccccc4                                                                                  
KSF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cnc(c3n2cnc3)Nc4ccccc4Cl                                                                                
KSF SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2cnc(c3n2cnc3)Nc4ccccc4Cl                                                                                
# 
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 
KSF "SYSTEMATIC NAME" ACDLabs              10.04 N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine  
KSF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(2-chlorophenyl)-5-phenyl-imidazo[5,1-c]pyrazin-8-amine 
# 
