data_QL2
# 
_chem_comp.id                                    QL2 
_chem_comp.name                                  "6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 F2 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-06-26 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        300.266 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QL2 
_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        3I06 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
QL2 N1   N1   N 0 1 Y N N N N N -5.436  -35.147 1.885  -0.211 -0.774 0.169  N1   QL2 1  
QL2 C2   C2   C 0 1 Y N N N N N -6.480  -34.297 1.758  -1.243 -1.607 0.264  C2   QL2 2  
QL2 N2   N2   N 0 1 N N N N N N -7.023  -32.084 0.988  -0.793 -4.086 0.764  N2   QL2 3  
QL2 N3   N3   N 0 1 Y N N N N N -7.712  -34.511 2.172  -2.495 -1.203 0.110  N3   QL2 4  
QL2 C4   C4   C 0 1 Y N N N N N -7.855  -35.716 2.768  -2.766 0.068  -0.149 C4   QL2 5  
QL2 C5   C5   C 0 1 Y N N N N N -6.882  -36.678 2.952  -1.706 0.988  -0.258 C5   QL2 6  
QL2 C6   C6   C 0 1 Y N N N N N -5.590  -36.314 2.512  -0.392 0.514  -0.087 C6   QL2 7  
QL2 N6   N6   N 0 1 N N N N N N -4.551  -37.174 2.687  0.689  1.375  -0.185 N6   QL2 8  
QL2 N7   N7   N 0 1 Y N N N N N -7.402  -37.775 3.581  -2.253 2.197  -0.522 N7   QL2 9  
QL2 C8   C8   C 0 1 Y N N N N N -8.693  -37.462 3.757  -3.549 2.083  -0.581 C8   QL2 10 
QL2 N9   N9   N 0 1 Y N N N N N -9.006  -36.240 3.272  -3.915 0.791  -0.357 N9   QL2 11 
QL2 CAA  CAA  C 0 1 N N N N N N -11.198 -36.289 2.364  -5.803 0.238  1.096  CAA  QL2 12 
QL2 FAE  FAE  F 0 1 N N N N N N -1.141  -35.406 -0.166 3.853  -2.067 -1.189 FAE  QL2 13 
QL2 FAF  FAF  F 0 1 N N N N N N -0.064  -38.624 3.045  5.265  1.815  1.132  FAF  QL2 14 
QL2 CAI  CAI  C 0 1 Y N N N N N -0.561  -36.996 1.440  4.572  -0.131 -0.028 CAI  QL2 15 
QL2 CAJ  CAJ  C 0 1 Y N N N N N -2.819  -36.216 1.221  2.281  -0.366 -0.695 CAJ  QL2 16 
QL2 CAK  CAK  C 0 1 Y N N N N N -2.273  -37.856 2.883  2.997  1.604  0.483  CAK  QL2 17 
QL2 CAL  CAL  C 0 1 N N N N N N -10.364 -35.578 3.347  -5.284 0.267  -0.343 CAL  QL2 18 
QL2 CAS  CAS  C 0 1 N N N N N N -6.179  -33.041 1.080  -0.992 -2.989 0.543  CAS  QL2 19 
QL2 CAT  CAT  C 0 1 Y N N N N N -1.525  -36.228 0.813  3.571  -0.864 -0.642 CAT  QL2 20 
QL2 CAU  CAU  C 0 1 Y N N N N N -0.974  -37.804 2.442  4.286  1.102  0.534  CAU  QL2 21 
QL2 CAV  CAV  C 0 1 Y N N N N N -3.226  -37.068 2.244  1.991  0.870  -0.132 CAV  QL2 22 
QL2 HN6  HN6  H 0 1 N N N N N N -4.763  -38.001 3.207  0.543  2.328  -0.289 HN6  QL2 23 
QL2 H8   H8   H 0 1 N N N N N N -9.407  -38.116 4.235  -4.233 2.896  -0.777 H8   QL2 24 
QL2 HAA  HAA  H 0 1 N N N N N N -12.210 -35.859 2.362  -6.821 -0.151 1.108  HAA  QL2 25 
QL2 HAAA HAAA H 0 0 N N N N N N -10.754 -36.185 1.363  -5.162 -0.403 1.701  HAAA QL2 26 
QL2 HAAB HAAB H 0 0 N N N N N N -11.253 -37.354 2.632  -5.796 1.249  1.506  HAAB QL2 27 
QL2 HAI  HAI  H 0 1 N N N N N N 0.476   -36.952 1.142  5.578  -0.523 0.016  HAI  QL2 28 
QL2 HAJ  HAJ  H 0 1 N N N N N N -3.529  -35.549 0.755  1.500  -0.938 -1.174 HAJ  QL2 29 
QL2 HAK  HAK  H 0 1 N N N N N N -2.550  -38.495 3.709  2.774  2.565  0.921  HAK  QL2 30 
QL2 HAL  HAL  H 0 1 N N N N N N -10.788 -35.667 4.358  -5.925 0.909  -0.947 HAL  QL2 31 
QL2 HALA HALA H 0 0 N N N N N N -10.293 -34.508 3.100  -5.291 -0.743 -0.752 HALA QL2 32 
# 
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 
QL2 N1  C2   DOUB Y N 1  
QL2 N1  C6   SING Y N 2  
QL2 C2  N3   SING Y N 3  
QL2 C2  CAS  SING N N 4  
QL2 N2  CAS  TRIP N N 5  
QL2 N3  C4   DOUB Y N 6  
QL2 C4  C5   SING Y N 7  
QL2 C4  N9   SING Y N 8  
QL2 C5  C6   DOUB Y N 9  
QL2 C5  N7   SING Y N 10 
QL2 C6  N6   SING N N 11 
QL2 N6  CAV  SING N N 12 
QL2 N6  HN6  SING N N 13 
QL2 N7  C8   DOUB Y N 14 
QL2 C8  N9   SING Y N 15 
QL2 C8  H8   SING N N 16 
QL2 N9  CAL  SING N N 17 
QL2 CAA CAL  SING N N 18 
QL2 CAA HAA  SING N N 19 
QL2 CAA HAAA SING N N 20 
QL2 CAA HAAB SING N N 21 
QL2 FAE CAT  SING N N 22 
QL2 FAF CAU  SING N N 23 
QL2 CAI CAT  DOUB Y N 24 
QL2 CAI CAU  SING Y N 25 
QL2 CAI HAI  SING N N 26 
QL2 CAJ CAT  SING Y N 27 
QL2 CAJ CAV  DOUB Y N 28 
QL2 CAJ HAJ  SING N N 29 
QL2 CAK CAU  DOUB Y N 30 
QL2 CAK CAV  SING Y N 31 
QL2 CAK HAK  SING N N 32 
QL2 CAL HAL  SING N N 33 
QL2 CAL HALA SING N N 34 
# 
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 
QL2 SMILES           ACDLabs              11.02 "Fc1cc(cc(F)c1)Nc3nc(nc2c3ncn2CC)C#N"                                                                                 
QL2 SMILES_CANONICAL CACTVS               3.352 "CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N"                                                                               
QL2 SMILES           CACTVS               3.352 "CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N"                                                                               
QL2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCn1cnc2c1nc(nc2Nc3cc(cc(c3)F)F)C#N"                                                                                 
QL2 SMILES           "OpenEye OEToolkits" 1.7.0 "CCn1cnc2c1nc(nc2Nc3cc(cc(c3)F)F)C#N"                                                                                 
QL2 InChI            InChI                1.03  "InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)" 
QL2 InChIKey         InChI                1.03  SZYYBVWPURUFRR-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 
QL2 "SYSTEMATIC NAME" ACDLabs              11.02 "6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile" 
QL2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6-[(3,5-difluorophenyl)amino]-9-ethyl-purine-2-carbonitrile"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QL2 "Create component"  2009-06-26 RCSB 
QL2 "Modify descriptor" 2011-06-04 RCSB 
QL2 "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            QL2 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               CAS 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
