data_CQW
# 
_chem_comp.id                                    CQW 
_chem_comp.name                                  5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 Cl N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-15 
_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                        274.709 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CQW 
_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        3CQW 
_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 
CQW C7   C7   C  0 1 Y N N 3.505 3.664 15.779 3.211  -0.555 0.168  C7   CQW 1  
CQW C9   C9   C  0 1 Y N N 4.660 5.653 16.133 2.308  -2.668 0.038  C9   CQW 2  
CQW C13  C13  C  0 1 Y N N 4.655 2.897 16.070 1.917  -0.018 0.036  C13  CQW 3  
CQW C21  C21  C  0 1 Y N N 8.154 3.392 19.370 -3.155 0.007  -0.553 C21  CQW 4  
CQW N5   N5   N  0 1 Y N N 2.462 2.791 15.504 4.077  0.498  0.273  N5   CQW 5  
CQW C18  C18  C  0 1 N N N 8.448 4.416 18.316 -2.299 -0.002 -1.793 C18  CQW 6  
CQW CL1  CL1  CL 0 0 N N N 5.189 0.034 16.018 0.805  2.615  -0.053 CL1  CQW 7  
CQW C2   C2   C  0 1 Y N N 4.238 1.487 15.880 2.073  1.436  0.069  C2   CQW 8  
CQW C3   C3   C  0 1 Y N N 2.929 1.505 15.576 3.386  1.683  0.212  C3   CQW 9  
CQW N8   N8   N  0 1 Y N N 3.536 4.998 15.813 3.354  -1.880 0.163  N8   CQW 10 
CQW C12  C12  C  0 1 Y N N 5.810 3.628 16.424 0.832  -0.899 -0.090 C12  CQW 11 
CQW N11  N11  N  0 1 Y N N 5.769 4.966 16.399 1.076  -2.206 -0.079 N11  CQW 12 
CQW N14  N14  N  0 1 N N N 7.058 3.039 16.720 -0.459 -0.419 -0.222 N14  CQW 13 
CQW C28  C28  C  0 1 N N N 7.164 1.879 17.636 -1.292 -0.824 0.923  C28  CQW 14 
CQW C27  C27  C  0 1 Y N N 7.598 2.215 19.042 -2.705 -0.363 0.667  C27  CQW 15 
CQW N26  N26  N  0 1 Y N N 7.621 1.413 20.162 -3.713 -0.239 1.532  N26  CQW 16 
CQW C24  C24  C  0 1 Y N N 8.194 2.098 21.147 -4.771 0.195  0.897  C24  CQW 17 
CQW N22  N22  N  0 1 Y N N 8.556 3.312 20.686 -4.460 0.356  -0.410 N22  CQW 18 
CQW C15  C15  C  0 1 N N N 8.269 3.879 16.878 -1.051 -0.847 -1.497 C15  CQW 19 
CQW H9   H9   H  0 1 N N N 4.666 6.732 16.175 2.463  -3.737 0.038  H9   CQW 20 
CQW HN5  HN5  H  0 1 N N N 1.523 3.057 15.288 5.038  0.420  0.375  HN5  CQW 21 
CQW H18  H18  H  0 1 N N N 7.759 5.262 18.456 -2.854 -0.442 -2.622 H18  CQW 22 
CQW H18A H18A H  0 0 N N N 9.502 4.710 18.428 -2.004 1.016  -2.046 H18A CQW 23 
CQW H3   H3   H  0 1 N N N 2.326 0.624 15.411 3.830  2.665  0.271  H3   CQW 24 
CQW H28  H28  H  0 1 N N N 6.171 1.409 17.696 -1.272 -1.909 1.026  H28  CQW 25 
CQW H28A H28A H  0 0 N N N 7.942 1.223 17.219 -0.913 -0.361 1.834  H28A CQW 26 
CQW H24  H24  H  0 1 N N N 8.345 1.739 22.154 -5.736 0.390  1.343  H24  CQW 27 
CQW HN22 HN22 H  0 0 N N N 9.030 4.024 21.204 -5.055 0.664  -1.112 HN22 CQW 28 
CQW H15  H15  H  0 1 N N N 8.185 4.738 16.196 -1.331 -1.898 -1.433 H15  CQW 29 
CQW H15A H15A H  0 0 N N N 9.141 3.249 16.649 -0.324 -0.713 -2.298 H15A CQW 30 
# 
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 
CQW C7  C13  DOUB Y N 1  
CQW C7  N5   SING Y N 2  
CQW C7  N8   SING Y N 3  
CQW C9  N8   DOUB Y N 4  
CQW C9  N11  SING Y N 5  
CQW C13 C2   SING N N 6  
CQW C13 C12  SING Y N 7  
CQW C21 C18  SING Y N 8  
CQW C21 C27  DOUB N N 9  
CQW C21 N22  SING Y N 10 
CQW N5  C3   SING Y N 11 
CQW C18 C15  SING Y N 12 
CQW CL1 C2   SING N N 13 
CQW C2  C3   DOUB N N 14 
CQW C12 N11  DOUB N N 15 
CQW C12 N14  SING N N 16 
CQW N14 C28  SING N N 17 
CQW N14 C15  SING Y N 18 
CQW C28 C27  SING N N 19 
CQW C27 N26  SING Y N 20 
CQW N26 C24  DOUB N N 21 
CQW C24 N22  SING N N 22 
CQW C9  H9   SING N N 23 
CQW N5  HN5  SING N N 24 
CQW C18 H18  SING N N 25 
CQW C18 H18A SING N N 26 
CQW C3  H3   SING Y N 27 
CQW C28 H28  SING Y N 28 
CQW C28 H28A SING Y N 29 
CQW C24 H24  SING N N 30 
CQW N22 HN22 SING N N 31 
CQW C15 H15  SING N N 32 
CQW C15 H15A SING N N 33 
# 
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 
CQW SMILES           ACDLabs              10.04 Clc4c1c(ncnc1N3Cc2ncnc2CC3)nc4                                                                                                
CQW InChI            InChI                1.02b InChI=1/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)/f/h14-15H 
CQW InChIKey         InChI                1.02b YFFJXGRXFASBDL-VPQZEOPVCA                                                                                                     
CQW SMILES_CANONICAL CACTVS               3.341 Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12                                                                                          
CQW SMILES           CACTVS               3.341 Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12                                                                                          
CQW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(c2c([nH]1)ncnc2[N@]3CCc4c(nc[nH]4)C3)Cl                                                                                   
CQW SMILES           "OpenEye OEToolkits" 1.5.0 c1c(c2c([nH]1)ncnc2N3CCc4c(nc[nH]4)C3)Cl                                                                                      
# 
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 
CQW "SYSTEMATIC NAME" ACDLabs              10.04 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine  
CQW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-chloro-4-[(5S)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-7H-pyrrolo[3,2-e]pyrimidine 
# 
