data_E46 # _chem_comp.id E46 _chem_comp.name "N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 F3 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-12 _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 392.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E46 _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 4A7C _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 E46 FAA FAA F 0 1 N N N -45.769 -2.133 2.185 -5.536 -2.507 1.014 FAA E46 1 E46 CBB CBB C 0 1 N N N -45.977 -1.395 1.107 -6.172 -1.426 0.394 CBB E46 2 E46 FAB FAB F 0 1 N N N -46.631 -0.302 1.453 -6.340 -1.702 -0.967 FAB E46 3 E46 FAC FAC F 0 1 N N N -46.650 -2.017 0.156 -7.423 -1.219 0.986 FAC E46 4 E46 OAT OAT O 0 1 N N N -44.699 -1.048 0.629 -5.372 -0.252 0.547 OAT E46 5 E46 CAU CAU C 0 1 Y N N -44.144 -1.564 -0.506 -4.119 -0.287 0.024 CAU E46 6 E46 CAI CAI C 0 1 Y N N -42.830 -1.978 -0.439 -3.289 0.818 0.136 CAI E46 7 E46 CAE CAE C 0 1 Y N N -44.840 -1.637 -1.697 -3.666 -1.431 -0.618 CAE E46 8 E46 CAD CAD C 0 1 Y N N -44.185 -2.148 -2.804 -2.391 -1.468 -1.150 CAD E46 9 E46 CAF CAF C 0 1 Y N N -42.861 -2.562 -2.709 -1.563 -0.367 -1.045 CAF E46 10 E46 CAW CAW C 0 1 Y N N -42.140 -2.495 -1.521 -2.010 0.779 -0.399 CAW E46 11 E46 NBA NBA N 0 1 Y N N -40.872 -2.888 -1.437 -1.168 1.894 -0.287 NBA E46 12 E46 NAP NAP N 0 1 Y N N -40.218 -3.401 -2.550 -1.554 3.242 -0.326 NAP E46 13 E46 NAO NAO N 0 1 Y N N -38.942 -3.692 -2.031 -0.516 3.990 -0.192 NAO E46 14 E46 CAX CAX C 0 1 Y N N -38.910 -3.366 -0.715 0.592 3.226 -0.058 CAX E46 15 E46 CAH CAH C 0 1 Y N N -37.896 -3.463 0.213 1.953 3.527 0.115 CAH E46 16 E46 CAG CAG C 0 1 Y N N -38.123 -3.050 1.512 2.840 2.493 0.219 CAG E46 17 E46 CAY CAY C 0 1 Y N N -40.140 -2.849 -0.324 0.195 1.879 -0.111 CAY E46 18 E46 NAQ NAQ N 0 1 Y N N -40.349 -2.447 0.957 1.093 0.909 0.001 NAQ E46 19 E46 CAV CAV C 0 1 Y N N -39.354 -2.540 1.883 2.378 1.176 0.153 CAV E46 20 E46 NAS NAS N 0 1 N N N -39.488 -2.143 3.176 3.284 0.129 0.260 NAS E46 21 E46 CAN CAN C 0 1 N N N -40.728 -1.664 3.753 4.711 0.411 0.441 CAN E46 22 E46 CAZ CAZ C 0 1 N N N -41.608 -2.853 4.115 5.483 -0.907 0.530 CAZ E46 23 E46 CAL CAL C 0 1 N N N -42.528 -2.454 5.274 6.954 -0.618 0.843 CAL E46 24 E46 CAM CAM C 0 1 N N N -40.737 -4.056 4.492 5.390 -1.646 -0.809 CAM E46 25 E46 CAK CAK C 0 1 N N N -41.599 -5.241 4.927 6.215 -2.933 -0.734 CAK E46 26 E46 NAR NAR N 0 1 N N N -42.996 -4.847 4.988 7.614 -2.603 -0.433 NAR E46 27 E46 CAJ CAJ C 0 1 N N N -43.373 -3.644 5.723 7.733 -1.935 0.870 CAJ E46 28 E46 HAI HAI H 0 1 N N N -42.314 -1.894 0.506 -3.639 1.708 0.638 HAI E46 29 E46 HAE HAE H 0 1 N N N -45.866 -1.305 -1.762 -4.311 -2.293 -0.702 HAE E46 30 E46 HAD HAD H 0 1 N N N -44.705 -2.226 -3.747 -2.040 -2.359 -1.648 HAD E46 31 E46 HAF HAF H 0 1 N N N -42.374 -2.950 -3.591 -0.567 -0.398 -1.461 HAF E46 32 E46 HAH HAH H 0 1 N N N -36.932 -3.858 -0.072 2.291 4.552 0.163 HAH E46 33 E46 HAG HAG H 0 1 N N N -37.332 -3.126 2.244 3.893 2.692 0.353 HAG E46 34 E46 HAS HAS H 0 1 N N N -39.217 -2.930 3.730 2.973 -0.788 0.215 HAS E46 35 E46 HAN1 HAN1 H 0 0 N N N -40.510 -1.079 4.659 5.077 0.990 -0.406 HAN1 E46 36 E46 HAN2 HAN2 H 0 0 N N N -41.251 -1.028 3.023 4.855 0.979 1.360 HAN2 E46 37 E46 HAZ HAZ H 0 1 N N N -42.226 -3.119 3.245 5.057 -1.527 1.319 HAZ E46 38 E46 HAL1 HAL1 H 0 0 N N N -41.915 -2.106 6.119 7.368 0.034 0.074 HAL1 E46 39 E46 HAL2 HAL2 H 0 0 N N N -43.193 -1.642 4.945 7.030 -0.130 1.815 HAL2 E46 40 E46 HAM1 HAM1 H 0 0 N N N -40.134 -4.351 3.621 4.349 -1.892 -1.017 HAM1 E46 41 E46 HAM2 HAM2 H 0 0 N N N -40.071 -3.772 5.320 5.780 -1.010 -1.603 HAM2 E46 42 E46 HAJ1 HAJ1 H 0 0 N N N -43.217 -3.813 6.799 8.783 -1.731 1.079 HAJ1 E46 43 E46 HAJ2 HAJ2 H 0 0 N N N -44.435 -3.424 5.537 7.327 -2.581 1.648 HAJ2 E46 44 E46 HAK1 HAK1 H 0 0 N N N -41.483 -6.060 4.202 5.816 -3.574 0.052 HAK1 E46 45 E46 HAK2 HAK2 H 0 0 N N N -41.274 -5.582 5.921 6.162 -3.454 -1.690 HAK2 E46 46 E46 HAR HAR H 0 1 N N N -43.304 -4.720 4.045 8.196 -3.426 -0.472 HAR E46 47 # 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 E46 FAA CBB SING N N 1 E46 CBB FAB SING N N 2 E46 CBB FAC SING N N 3 E46 CBB OAT SING N N 4 E46 OAT CAU SING N N 5 E46 CAU CAI SING Y N 6 E46 CAU CAE DOUB Y N 7 E46 CAI CAW DOUB Y N 8 E46 CAE CAD SING Y N 9 E46 CAD CAF DOUB Y N 10 E46 CAF CAW SING Y N 11 E46 CAW NBA SING N N 12 E46 NBA NAP SING Y N 13 E46 NBA CAY SING Y N 14 E46 NAP NAO DOUB Y N 15 E46 NAO CAX SING Y N 16 E46 CAX CAH SING Y N 17 E46 CAX CAY DOUB Y N 18 E46 CAH CAG DOUB Y N 19 E46 CAG CAV SING Y N 20 E46 CAY NAQ SING Y N 21 E46 NAQ CAV DOUB Y N 22 E46 CAV NAS SING N N 23 E46 NAS CAN SING N N 24 E46 CAN CAZ SING N N 25 E46 CAZ CAL SING N N 26 E46 CAZ CAM SING N N 27 E46 CAL CAJ SING N N 28 E46 CAM CAK SING N N 29 E46 CAK NAR SING N N 30 E46 NAR CAJ SING N N 31 E46 CAI HAI SING N N 32 E46 CAE HAE SING N N 33 E46 CAD HAD SING N N 34 E46 CAF HAF SING N N 35 E46 CAH HAH SING N N 36 E46 CAG HAG SING N N 37 E46 NAS HAS SING N N 38 E46 CAN HAN1 SING N N 39 E46 CAN HAN2 SING N N 40 E46 CAZ HAZ SING N N 41 E46 CAL HAL1 SING N N 42 E46 CAL HAL2 SING N N 43 E46 CAM HAM1 SING N N 44 E46 CAM HAM2 SING N N 45 E46 CAJ HAJ1 SING N N 46 E46 CAJ HAJ2 SING N N 47 E46 CAK HAK1 SING N N 48 E46 CAK HAK2 SING N N 49 E46 NAR HAR SING N N 50 # 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 E46 SMILES ACDLabs 12.01 "FC(F)(F)Oc1cccc(c1)n3nnc2ccc(nc23)NCC4CCNCC4" E46 InChI InChI 1.03 "InChI=1S/C18H19F3N6O/c19-18(20,21)28-14-3-1-2-13(10-14)27-17-15(25-26-27)4-5-16(24-17)23-11-12-6-8-22-9-7-12/h1-5,10,12,22H,6-9,11H2,(H,23,24)" E46 InChIKey InChI 1.03 OZAALIWIRMBCOR-UHFFFAOYSA-N E46 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)Oc1cccc(c1)n2nnc3ccc(NCC4CCNCC4)nc23" E46 SMILES CACTVS 3.385 "FC(F)(F)Oc1cccc(c1)n2nnc3ccc(NCC4CCNCC4)nc23" E46 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)OC(F)(F)F)n2c3c(ccc(n3)NCC4CCNCC4)nn2" E46 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)OC(F)(F)F)n2c3c(ccc(n3)NCC4CCNCC4)nn2" # 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 E46 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethoxy)phenyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine" E46 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-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 E46 "Create component" 2011-11-12 EBI E46 "Modify name" 2011-11-15 EBI E46 "Other modification" 2011-11-15 EBI E46 "Modify descriptor" 2014-09-05 RCSB #