data_CQU
# 
_chem_comp.id                                    CQU 
_chem_comp.name                                  "N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        291.311 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CQU 
_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        3CQU 
_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 
CQU N3   N3   N 0 1 N N N 4.939  3.980  17.413 0.301  -0.184 -0.451 N3   CQU 1  
CQU C7   C7   C 0 1 Y N N 6.013  4.565  18.105 -0.564 -1.274 -0.366 C7   CQU 2  
CQU C6   C6   C 0 1 Y N N 2.359  2.473  16.387 2.477  2.069  -0.810 C6   CQU 3  
CQU C13  C13  C 0 1 Y N N 6.345  5.900  18.001 -0.074 -2.565 -0.497 C13  CQU 4  
CQU C21  C21  C 0 1 Y N N 6.567  0.239  19.847 -3.789 2.007  0.287  C21  CQU 5  
CQU C8   C8   C 0 1 Y N N 2.640  6.518  16.200 3.277  -1.530 1.005  C8   CQU 6  
CQU C16  C16  C 0 1 Y N N 7.387  6.443  18.708 -0.933 -3.644 -0.412 C16  CQU 7  
CQU C19  C19  C 0 1 Y N N 8.169  5.672  19.516 -2.286 -3.446 -0.198 C19  CQU 8  
CQU C22  C22  C 0 1 N N N 6.874  -0.895 20.759 -5.000 2.874  0.516  C22  CQU 9  
CQU N18  N18  N 0 1 Y N N 7.008  1.485  20.100 -3.773 0.647  0.222  N18  CQU 10 
CQU N20  N20  N 0 1 Y N N 5.876  0.238  18.727 -2.564 2.422  0.109  N20  CQU 11 
CQU N17  N17  N 0 1 Y N N 5.884  1.472  18.290 -1.778 1.418  -0.057 N17  CQU 12 
CQU C14  C14  C 0 1 Y N N 6.558  2.281  19.095 -2.467 0.300  0.002  C14  CQU 13 
CQU C12  C12  C 0 1 Y N N 6.799  3.751  18.954 -1.934 -1.071 -0.144 C12  CQU 14 
CQU C15  C15  C 0 1 Y N N 7.862  4.336  19.636 -2.790 -2.168 -0.066 C15  CQU 15 
CQU C1   C1   C 0 1 Y N N 3.822  4.637  16.882 1.610  -0.304 -0.018 C1   CQU 16 
CQU C2   C2   C 0 1 Y N N 2.696  3.872  16.419 2.530  0.738  -0.209 C2   CQU 17 
CQU C5   C5   C 0 1 Y N N 1.576  4.529  15.836 3.849  0.567  0.249  C5   CQU 18 
CQU N9   N9   N 0 1 Y N N 0.662  3.587  15.523 4.534  1.711  -0.055 N9   CQU 19 
CQU C11  C11  C 0 1 Y N N 1.129  2.352  15.856 3.704  2.601  -0.687 C11  CQU 20 
CQU N10  N10  N 0 1 Y N N 1.590  5.856  15.764 4.172  -0.579 0.847  N10  CQU 21 
CQU N4   N4   N 0 1 Y N N 3.702  5.960  16.774 2.028  -1.411 0.590  N4   CQU 22 
CQU HN3  HN3  H 0 1 N N N 4.976  2.989  17.286 -0.013 0.658  -0.817 HN3  CQU 23 
CQU H6   H6   H 0 1 N N N 2.985  1.662  16.730 1.617  2.535  -1.269 H6   CQU 24 
CQU H13  H13  H 0 1 N N N 5.768  6.535  17.345 0.981  -2.727 -0.665 H13  CQU 25 
CQU H8   H8   H 0 1 N N N 2.639  7.592  16.083 3.575  -2.445 1.494  H8   CQU 26 
CQU H16  H16  H 0 1 N N N 7.592  7.500  18.623 -0.546 -4.647 -0.514 H16  CQU 27 
CQU H19  H19  H 0 1 N N N 9.007  6.098  20.048 -2.950 -4.295 -0.134 H19  CQU 28 
CQU H22  H22  H 0 1 N N N 6.950  -1.825 20.176 -5.134 3.037  1.585  H22  CQU 29 
CQU H22A H22A H 0 0 N N N 7.829  -0.705 21.272 -4.859 3.833  0.017  H22A CQU 30 
CQU H22B H22B H 0 0 N N N 6.071  -0.994 21.504 -5.883 2.380  0.110  H22B CQU 31 
CQU HN18 HN18 H 0 0 N N N 7.563  1.771  20.881 -4.530 0.047  0.312  HN18 CQU 32 
CQU H15  H15  H 0 1 N N N 8.468  3.719  20.283 -3.847 -2.019 0.101  H15  CQU 33 
CQU HN9  HN9  H 0 1 N N N -0.229 3.769  15.107 5.470  1.870  0.147  HN9  CQU 34 
CQU H11  H11  H 0 1 N N N 0.596  1.423  15.716 3.994  3.582  -1.034 H11  CQU 35 
# 
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 
CQU N3  C7   SING N N 1  
CQU N3  C1   SING N N 2  
CQU C7  C13  DOUB Y N 3  
CQU C7  C12  SING Y N 4  
CQU C6  C2   SING Y N 5  
CQU C6  C11  DOUB Y N 6  
CQU C13 C16  SING Y N 7  
CQU C21 C22  SING N N 8  
CQU C21 N18  SING Y N 9  
CQU C21 N20  DOUB Y N 10 
CQU C8  N10  DOUB Y N 11 
CQU C8  N4   SING Y N 12 
CQU C16 C19  DOUB Y N 13 
CQU C19 C15  SING Y N 14 
CQU N18 C14  SING Y N 15 
CQU N20 N17  SING Y N 16 
CQU N17 C14  DOUB Y N 17 
CQU C14 C12  SING Y N 18 
CQU C12 C15  DOUB Y N 19 
CQU C1  C2   SING Y N 20 
CQU C1  N4   DOUB Y N 21 
CQU C2  C5   DOUB Y N 22 
CQU C5  N9   SING Y N 23 
CQU C5  N10  SING Y N 24 
CQU N9  C11  SING Y N 25 
CQU N3  HN3  SING N N 26 
CQU C6  H6   SING N N 27 
CQU C13 H13  SING N N 28 
CQU C8  H8   SING N N 29 
CQU C16 H16  SING N N 30 
CQU C19 H19  SING N N 31 
CQU C22 H22  SING N N 32 
CQU C22 H22A SING N N 33 
CQU C22 H22B SING N N 34 
CQU N18 HN18 SING N N 35 
CQU C15 H15  SING N N 36 
CQU N9  HN9  SING N N 37 
CQU C11 H11  SING N N 38 
# 
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 
CQU SMILES           ACDLabs              10.04 "n1c4c(c(nc1)Nc3ccccc3c2nnc(n2)C)ccn4"                                                                                          
CQU SMILES_CANONICAL CACTVS               3.341 "Cc1[nH]c(nn1)c2ccccc2Nc3ncnc4[nH]ccc34"                                                                                        
CQU SMILES           CACTVS               3.341 "Cc1[nH]c(nn1)c2ccccc2Nc3ncnc4[nH]ccc34"                                                                                        
CQU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1[nH]c(nn1)c2ccccc2Nc3c4cc[nH]c4ncn3"                                                                                        
CQU SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1[nH]c(nn1)c2ccccc2Nc3c4cc[nH]c4ncn3"                                                                                        
CQU InChI            InChI                1.03  "InChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)" 
CQU InChIKey         InChI                1.03  OKGCSZUKOGMZAL-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 
CQU "SYSTEMATIC NAME" ACDLabs              10.04 "N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine" 
CQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[3,2-e]pyrimidin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CQU "Create component"     2008-04-08 RCSB 
CQU "Modify aromatic_flag" 2011-06-04 RCSB 
CQU "Modify descriptor"    2011-06-04 RCSB 
# 
