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 #