data_6XE
# 
_chem_comp.id                                    6XE 
_chem_comp.name                                  "6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H13 F N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-11-13 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        356.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6XE 
_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        3ZBX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
6XE C1   C1   C 0 1 Y N N 22.396 8.757  41.580 -3.013 1.556  0.142  C1   6XE 1  
6XE C2   C2   C 0 1 Y N N 23.467 8.631  40.600 -4.330 1.182  -0.224 C2   6XE 2  
6XE N3   N3   N 0 1 Y N N 24.762 8.735  41.009 -5.122 2.059  -0.847 N3   6XE 3  
6XE C4   C4   C 0 1 Y N N 25.091 8.952  42.293 -4.707 3.270  -1.132 C4   6XE 4  
6XE C5   C5   C 0 1 Y N N 24.098 9.089  43.299 -3.425 3.702  -0.801 C5   6XE 5  
6XE C6   C6   C 0 1 Y N N 22.749 8.993  42.950 -2.564 2.855  -0.162 C6   6XE 6  
6XE C7   C7   C 0 1 Y N N 20.746 8.414  39.801 -2.652 -0.620 1.062  C7   6XE 7  
6XE C8   C8   C 0 1 Y N N 21.797 8.294  38.849 -3.951 -0.987 0.714  C8   6XE 8  
6XE C9   C9   C 0 1 Y N N 23.130 8.399  39.230 -4.780 -0.116 0.079  C9   6XE 9  
6XE C10  C10  C 0 1 Y N N 21.032 8.643  41.152 -2.183 0.629  0.791  C10  6XE 10 
6XE C11  C11  C 0 1 Y N N 18.244 12.202 41.405 2.243  -1.035 -0.267 C11  6XE 11 
6XE C12  C12  C 0 1 Y N N 17.697 13.155 40.482 2.525  -2.085 -1.169 C12  6XE 12 
6XE N13  N13  N 0 1 Y N N 17.555 12.850 39.194 1.679  -3.070 -1.339 N13  6XE 13 
6XE N14  N14  N 0 1 Y N N 18.602 11.013 40.946 1.113  -1.042 0.414  N14  6XE 14 
6XE C15  C15  C 0 1 Y N N 18.803 13.023 45.609 5.031  2.132  0.261  C15  6XE 15 
6XE C16  C16  C 0 1 Y N N 18.233 14.015 44.777 5.313  1.104  -0.625 C16  6XE 16 
6XE C17  C17  C 0 1 Y N N 18.044 13.764 43.407 4.411  0.075  -0.799 C17  6XE 17 
6XE C18  C18  C 0 1 Y N N 18.425 12.503 42.855 3.215  0.070  -0.083 C18  6XE 18 
6XE C19  C19  C 0 1 Y N N 18.994 11.508 43.705 2.936  1.106  0.807  C19  6XE 19 
6XE C20  C20  C 0 1 Y N N 19.181 11.772 45.073 3.844  2.131  0.975  C20  6XE 20 
6XE F21  F21  F 0 1 N N N 18.987 13.271 46.919 5.920  3.135  0.433  F21  6XE 21 
6XE N22  N22  N 0 1 Y N N 18.447 10.697 39.586 0.217  -2.098 0.224  N22  6XE 22 
6XE C23  C23  C 0 1 Y N N 17.918 11.635 38.713 0.525  -3.105 -0.663 C23  6XE 23 
6XE N24  N24  N 0 1 Y N N 17.892 11.067 37.522 -0.489 -3.955 -0.637 N24  6XE 24 
6XE N25  N25  N 0 1 Y N N 18.360 9.867  37.608 -1.379 -3.537 0.194  N25  6XE 25 
6XE C26  C26  C 0 1 Y N N 18.712 9.593  38.841 -0.996 -2.412 0.743  C26  6XE 26 
6XE C27  C27  C 0 1 N N N 19.299 8.282  39.344 -1.762 -1.613 1.765  C27  6XE 27 
6XE H6   H6   H 0 1 N N N 21.981 9.095  43.703 -1.567 3.174  0.103  H6   6XE 28 
6XE H10  H10  H 0 1 N N N 20.229 8.733  41.869 -1.177 0.904  1.074  H10  6XE 29 
6XE H9   H9   H 0 1 N N N 23.912 8.305  38.491 -5.781 -0.419 -0.192 H9   6XE 30 
6XE H4   H4   H 0 1 N N N 26.133 9.024  42.566 -5.377 3.950  -1.636 H4   6XE 31 
6XE H5   H5   H 0 1 N N N 24.384 9.266  44.325 -3.112 4.705  -1.049 H5   6XE 32 
6XE H8   H8   H 0 1 N N N 21.555 8.118  37.811 -4.299 -1.984 0.939  H8   6XE 33 
6XE H271 H271 H 0 0 N N N 19.254 7.543  38.530 -1.062 -1.080 2.409  H271 6XE 34 
6XE H272 H272 H 0 0 N N N 18.694 7.930  40.193 -2.372 -2.284 2.369  H272 6XE 35 
6XE H12  H12  H 0 1 N N N 17.397 14.130 40.836 3.450  -2.076 -1.725 H12  6XE 36 
6XE H16  H16  H 0 1 N N N 17.942 14.967 45.195 6.239  1.109  -1.179 H16  6XE 37 
6XE H20  H20  H 0 1 N N N 19.614 11.018 45.714 3.629  2.934  1.664  H20  6XE 38 
6XE H17  H17  H 0 1 N N N 17.611 14.524 42.773 4.631  -0.726 -1.490 H17  6XE 39 
6XE H19  H19  H 0 1 N N N 19.281 10.550 43.297 2.011  1.106  1.364  H19  6XE 40 
# 
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 
6XE C1  C2   SING Y N 1  
6XE C1  C6   DOUB Y N 2  
6XE C1  C10  SING Y N 3  
6XE C2  N3   DOUB Y N 4  
6XE C2  C9   SING Y N 5  
6XE N3  C4   SING Y N 6  
6XE C4  C5   DOUB Y N 7  
6XE C5  C6   SING Y N 8  
6XE C7  C8   SING Y N 9  
6XE C7  C10  DOUB Y N 10 
6XE C7  C27  SING N N 11 
6XE C8  C9   DOUB Y N 12 
6XE C11 C12  SING Y N 13 
6XE C11 N14  DOUB Y N 14 
6XE C11 C18  SING N N 15 
6XE C12 N13  DOUB Y N 16 
6XE N13 C23  SING Y N 17 
6XE N14 N22  SING Y N 18 
6XE C15 C16  SING Y N 19 
6XE C15 C20  DOUB Y N 20 
6XE C15 F21  SING N N 21 
6XE C16 C17  DOUB Y N 22 
6XE C17 C18  SING Y N 23 
6XE C18 C19  DOUB Y N 24 
6XE C19 C20  SING Y N 25 
6XE N22 C23  SING Y N 26 
6XE N22 C26  SING Y N 27 
6XE C23 N24  DOUB Y N 28 
6XE N24 N25  SING Y N 29 
6XE N25 C26  DOUB Y N 30 
6XE C26 C27  SING N N 31 
6XE C6  H6   SING N N 32 
6XE C10 H10  SING N N 33 
6XE C9  H9   SING N N 34 
6XE C4  H4   SING N N 35 
6XE C5  H5   SING N N 36 
6XE C8  H8   SING N N 37 
6XE C27 H271 SING N N 38 
6XE C27 H272 SING N N 39 
6XE C12 H12  SING N N 40 
6XE C16 H16  SING N N 41 
6XE C20 H20  SING N N 42 
6XE C17 H17  SING N N 43 
6XE C19 H19  SING N N 44 
# 
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 
6XE SMILES           ACDLabs              12.01 "Fc5ccc(c1nn2c(nnc2nc1)Cc4cc3cccnc3cc4)cc5"                                                                                 
6XE InChI            InChI                1.03  "InChI=1S/C20H13FN6/c21-16-6-4-14(5-7-16)18-12-23-20-25-24-19(27(20)26-18)11-13-3-8-17-15(10-13)2-1-9-22-17/h1-10,12H,11H2" 
6XE InChIKey         InChI                1.03  KKIVWQQSFDGQSG-UHFFFAOYSA-N                                                                                                 
6XE SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(cc1)c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2"                                                                                 
6XE SMILES           CACTVS               3.385 "Fc1ccc(cc1)c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2"                                                                                 
6XE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2cc(ccc2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)F"                                                                               
6XE SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc2cc(ccc2nc1)Cc3nnc4n3nc(cn4)c5ccc(cc5)F"                                                                               
# 
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 
6XE "SYSTEMATIC NAME" ACDLabs              12.01 "6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl}quinoline"  
6XE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6XE "Create component"  2012-11-13 EBI  
6XE "Initial release"   2013-11-27 RCSB 
6XE "Modify descriptor" 2014-09-05 RCSB 
# 
