data_L5Y # _chem_comp.id L5Y _chem_comp.name "2-{[2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino}ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 F3 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-18 _chem_comp.pdbx_modified_date 2014-06-13 _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 323.273 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L5Y _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 4CC6 _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 L5Y O1 O1 O 0 1 N N N 28.378 13.379 8.413 5.692 -2.756 -0.482 O1 L5Y 1 L5Y C2 C2 C 0 1 N N N 27.472 14.329 7.859 5.604 -1.929 0.680 C2 L5Y 2 L5Y C3 C3 C 0 1 N N N 27.630 15.683 8.534 4.513 -0.876 0.474 C3 L5Y 3 L5Y N4 N4 N 0 1 N N N 26.849 16.725 7.859 3.210 -1.537 0.370 N4 L5Y 4 L5Y C5 C5 C 0 1 Y N N 27.024 18.095 8.173 2.058 -0.779 0.179 C5 L5Y 5 L5Y C6 C6 C 0 1 Y N N 27.452 18.501 9.432 0.811 -1.389 0.078 C6 L5Y 6 L5Y C7 C7 C 0 1 Y N N 27.588 19.861 9.712 -0.315 -0.594 -0.113 C7 L5Y 7 L5Y N8 N8 N 0 1 Y N N 27.312 20.802 8.789 -0.204 0.727 -0.197 N8 L5Y 8 L5Y C9 C9 C 0 1 Y N N 26.891 20.409 7.581 0.964 1.333 -0.105 C9 L5Y 9 L5Y C10 C10 C 0 1 Y N N 26.667 19.076 7.261 2.124 0.613 0.090 C10 L5Y 10 L5Y C11 C11 C 0 1 N N N 26.605 21.535 6.591 1.031 2.835 -0.208 C11 L5Y 11 L5Y F12 F12 F 0 1 N N N 25.401 22.083 6.782 -0.265 3.355 -0.284 F12 L5Y 12 L5Y F13 F13 F 0 1 N N N 27.493 22.524 6.670 1.676 3.352 0.920 F13 L5Y 13 L5Y F14 F14 F 0 1 N N N 26.643 21.121 5.327 1.744 3.192 -1.358 F14 L5Y 14 L5Y C15 C15 C 0 1 Y N N 28.142 20.344 10.984 -1.650 -1.227 -0.223 C15 L5Y 15 L5Y N16 N16 N 0 1 Y N N 28.244 21.668 11.185 -1.897 -2.455 -0.613 N16 L5Y 16 L5Y N17 N17 N 0 1 Y N N 28.866 21.830 12.390 -3.275 -2.697 -0.590 N17 L5Y 17 L5Y C18 C18 C 0 1 Y N N 29.110 20.621 12.968 -3.925 -1.568 -0.166 C18 L5Y 18 L5Y C19 C19 C 0 1 Y N N 29.748 20.240 14.137 -5.257 -1.229 0.046 C19 L5Y 19 L5Y N20 N20 N 0 1 Y N N 29.957 18.954 14.453 -5.575 -0.025 0.471 N20 L5Y 20 L5Y C21 C21 C 0 1 Y N N 29.635 18.023 13.549 -4.668 0.907 0.713 C21 L5Y 21 L5Y C22 C22 C 0 1 Y N N 28.967 18.321 12.379 -3.335 0.666 0.532 C22 L5Y 22 L5Y C23 C23 C 0 1 Y N N 28.726 19.661 12.052 -2.934 -0.598 0.089 C23 L5Y 23 L5Y HO1 HO1 H 0 1 N N N 28.264 12.542 7.979 6.365 -3.448 -0.422 HO1 L5Y 24 L5Y H2 H2 H 0 1 N N N 27.675 14.436 6.783 5.357 -2.543 1.546 H2 L5Y 25 L5Y H2A H2A H 0 1 N N N 26.442 13.972 8.004 6.560 -1.433 0.846 H2A L5Y 26 L5Y H3 H3 H 0 1 N N N 27.289 15.602 9.577 4.505 -0.190 1.322 H3 L5Y 27 L5Y H3A H3A H 0 1 N N N 28.692 15.967 8.516 4.712 -0.320 -0.442 H3A L5Y 28 L5Y HN4 HN4 H 0 1 N N N 27.038 16.632 6.882 3.149 -2.503 0.434 HN4 L5Y 29 L5Y H6 H6 H 0 1 N N N 27.678 17.766 10.190 0.719 -2.463 0.145 H6 L5Y 30 L5Y H10 H10 H 0 1 N N N 26.221 18.808 6.315 3.074 1.120 0.170 H10 L5Y 31 L5Y HN17 HN17 H 0 0 N N N 29.108 22.713 12.792 -3.703 -3.532 -0.836 HN17 L5Y 32 L5Y H19 H19 H 0 1 N N N 30.089 21.006 14.818 -6.034 -1.957 -0.138 H19 L5Y 33 L5Y H21 H21 H 0 1 N N N 29.909 16.996 13.742 -4.987 1.879 1.060 H21 L5Y 34 L5Y H22 H22 H 0 1 N N N 28.634 17.530 11.723 -2.605 1.436 0.733 H22 L5Y 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 L5Y O1 C2 SING N N 1 L5Y O1 HO1 SING N N 2 L5Y C2 C3 SING N N 3 L5Y C2 H2 SING N N 4 L5Y C2 H2A SING N N 5 L5Y C3 N4 SING N N 6 L5Y C3 H3 SING N N 7 L5Y C3 H3A SING N N 8 L5Y N4 C5 SING N N 9 L5Y N4 HN4 SING N N 10 L5Y C5 C6 DOUB Y N 11 L5Y C5 C10 SING Y N 12 L5Y C6 C7 SING Y N 13 L5Y C6 H6 SING N N 14 L5Y C7 N8 DOUB Y N 15 L5Y C7 C15 SING N N 16 L5Y N8 C9 SING Y N 17 L5Y C9 C10 DOUB Y N 18 L5Y C9 C11 SING N N 19 L5Y C10 H10 SING N N 20 L5Y C11 F12 SING N N 21 L5Y C11 F13 SING N N 22 L5Y C11 F14 SING N N 23 L5Y C15 N16 DOUB Y N 24 L5Y C15 C23 SING Y N 25 L5Y N16 N17 SING Y N 26 L5Y N17 C18 SING Y N 27 L5Y N17 HN17 SING N N 28 L5Y C18 C19 DOUB Y N 29 L5Y C18 C23 SING Y N 30 L5Y C19 N20 SING Y N 31 L5Y C19 H19 SING N N 32 L5Y N20 C21 DOUB Y N 33 L5Y C21 C22 SING Y N 34 L5Y C21 H21 SING N N 35 L5Y C22 C23 DOUB Y N 36 L5Y C22 H22 SING N N 37 # 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 L5Y SMILES ACDLabs 12.01 "FC(F)(F)c3nc(c2nnc1cnccc12)cc(NCCO)c3" L5Y InChI InChI 1.03 "InChI=1S/C14H12F3N5O/c15-14(16,17)12-6-8(19-3-4-23)5-10(20-12)13-9-1-2-18-7-11(9)21-22-13/h1-2,5-7,23H,3-4H2,(H,19,20)(H,21,22)" L5Y InChIKey InChI 1.03 CNTAIQDCYAEVFL-UHFFFAOYSA-N L5Y SMILES_CANONICAL CACTVS 3.385 "OCCNc1cc(nc(c1)C(F)(F)F)c2n[nH]c3cnccc23" L5Y SMILES CACTVS 3.385 "OCCNc1cc(nc(c1)C(F)(F)F)c2n[nH]c3cnccc23" L5Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cncc2c1c(n[nH]2)c3cc(cc(n3)C(F)(F)F)NCCO" L5Y SMILES "OpenEye OEToolkits" 1.7.6 "c1cncc2c1c(n[nH]2)c3cc(cc(n3)C(F)(F)F)NCCO" # 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 L5Y "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino}ethanol" L5Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[[2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L5Y "Create component" 2013-10-18 EBI L5Y "Initial release" 2014-06-18 RCSB #