data_TQU
# 
_chem_comp.id                                    TQU 
_chem_comp.name                                  "4-(1H-1,2,4-triazol-1-yl)quinolin-6-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H9 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-20 
_chem_comp.pdbx_modified_date                    2012-08-31 
_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                        211.223 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TQU 
_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        4G1X 
_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 
TQU CAO CAO C 0 1 Y N N -6.648  20.852 4.335 -0.617 -0.243 0.003  CAO TQU 1  
TQU CAH CAH C 0 1 Y N N -7.252  21.816 5.134 -0.742 1.152  -0.054 CAH TQU 2  
TQU CAL CAL C 0 1 Y N N -6.763  22.061 6.412 -1.998 1.719  -0.091 CAL TQU 3  
TQU NAA NAA N 0 1 N N N -7.338  22.984 7.178 -2.129 3.109  -0.148 NAA TQU 4  
TQU CAD CAD C 0 1 Y N N -5.673  21.342 6.888 -3.142 0.914  -0.072 CAD TQU 5  
TQU CAF CAF C 0 1 Y N N -5.071  20.378 6.088 -3.044 -0.441 -0.016 CAF TQU 6  
TQU CAN CAN C 0 1 Y N N -5.559  20.131 4.810 -1.778 -1.053 0.023  CAN TQU 7  
TQU NAJ NAJ N 0 1 Y N N -4.975  19.199 4.040 -1.661 -2.384 0.076  NAJ TQU 8  
TQU CAB CAB C 0 1 Y N N -5.412  18.940 2.819 -0.489 -2.972 0.111  CAB TQU 9  
TQU CAC CAC C 0 1 Y N N -6.498  19.627 2.290 0.696  -2.246 0.096  CAC TQU 10 
TQU CAM CAM C 0 1 Y N N -7.126  20.598 3.058 0.653  -0.865 0.036  CAM TQU 11 
TQU NAP NAP N 0 1 Y N N -8.167  21.272 2.578 1.826  -0.108 0.018  NAP TQU 12 
TQU CAG CAG C 0 1 Y N N -8.336  21.745 1.347 2.912  -0.317 -0.753 CAG TQU 13 
TQU NAI NAI N 0 1 Y N N -9.519  22.346 1.323 3.793  0.608  -0.471 NAI TQU 14 
TQU CAE CAE C 0 1 Y N N -10.027 22.217 2.543 3.311  1.420  0.469  CAE TQU 15 
TQU NAK NAK N 0 1 Y N N -9.145  21.542 3.278 2.108  1.027  0.796  NAK TQU 16 
TQU H1  H1  H 0 1 N N N -8.099  22.373 4.763 0.138  1.778  -0.069 H1  TQU 17 
TQU H2  H2  H 0 1 N N N -6.864  23.030 8.058 -1.339 3.671  -0.162 H2  TQU 18 
TQU H3  H3  H 0 1 N N N -7.285  23.874 6.724 -3.011 3.512  -0.174 H3  TQU 19 
TQU H4  H4  H 0 1 N N N -5.293  21.533 7.881 -4.118 1.375  -0.101 H4  TQU 20 
TQU H5  H5  H 0 1 N N N -4.224  19.821 6.459 -3.937 -1.047 -0.001 H5  TQU 21 
TQU H6  H6  H 0 1 N N N -4.918  18.185 2.225 -0.444 -4.050 0.154  H6  TQU 22 
TQU H7  H7  H 0 1 N N N -6.849  19.408 1.293 1.646  -2.758 0.126  H7  TQU 23 
TQU H8  H8  H 0 1 N N N -7.643  21.657 0.524 3.033  -1.110 -1.477 H8  TQU 24 
TQU H9  H9  H 0 1 N N N -10.983 22.592 2.879 3.829  2.270  0.890  H9  TQU 25 
# 
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 
TQU NAI CAG DOUB Y N 1  
TQU NAI CAE SING Y N 2  
TQU CAG NAP SING Y N 3  
TQU CAC CAB DOUB Y N 4  
TQU CAC CAM SING Y N 5  
TQU CAE NAK DOUB Y N 6  
TQU NAP CAM SING N N 7  
TQU NAP NAK SING Y N 8  
TQU CAB NAJ SING Y N 9  
TQU CAM CAO DOUB Y N 10 
TQU NAJ CAN DOUB Y N 11 
TQU CAO CAN SING Y N 12 
TQU CAO CAH SING Y N 13 
TQU CAN CAF SING Y N 14 
TQU CAH CAL DOUB Y N 15 
TQU CAF CAD DOUB Y N 16 
TQU CAL CAD SING Y N 17 
TQU CAL NAA SING N N 18 
TQU CAH H1  SING N N 19 
TQU NAA H2  SING N N 20 
TQU NAA H3  SING N N 21 
TQU CAD H4  SING N N 22 
TQU CAF H5  SING N N 23 
TQU CAB H6  SING N N 24 
TQU CAC H7  SING N N 25 
TQU CAG H8  SING N N 26 
TQU CAE H9  SING N N 27 
# 
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 
TQU SMILES           ACDLabs              12.01 "n1ccc(c2cc(N)ccc12)n3ncnc3"                                                  
TQU InChI            InChI                1.03  "InChI=1S/C11H9N5/c12-8-1-2-10-9(5-8)11(3-4-14-10)16-7-13-6-15-16/h1-7H,12H2" 
TQU InChIKey         InChI                1.03  GXRXDACPFFYIDQ-UHFFFAOYSA-N                                                   
TQU SMILES_CANONICAL CACTVS               3.370 "Nc1ccc2nccc(n3cncn3)c2c1"                                                    
TQU SMILES           CACTVS               3.370 "Nc1ccc2nccc(n3cncn3)c2c1"                                                    
TQU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1N)c(ccn2)n3cncn3"                                                  
TQU SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1N)c(ccn2)n3cncn3"                                                  
# 
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 
TQU "SYSTEMATIC NAME" ACDLabs              12.01 "4-(1H-1,2,4-triazol-1-yl)quinolin-6-amine" 
TQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(1,2,4-triazol-1-yl)quinolin-6-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 
TQU "Create component" 2012-07-20 PDBJ 
TQU "Initial release"  2012-08-31 RCSB 
# 
