data_1EO # _chem_comp.id 1EO _chem_comp.name "(1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 F N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-07 _chem_comp.pdbx_modified_date 2014-06-06 _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 339.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1EO _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 4IJU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 1EO C1 C1 C 0 1 Y N N 41.976 61.838 86.088 3.621 0.027 -0.019 C1 1EO 1 1EO C2 C2 C 0 1 Y N N 42.385 63.053 86.611 4.829 0.499 -0.519 C2 1EO 2 1EO C3 C3 C 0 1 Y N N 41.583 63.741 87.532 5.416 1.619 0.039 C3 1EO 3 1EO C4 C4 C 0 1 Y N N 40.357 63.164 87.906 4.803 2.269 1.095 C4 1EO 4 1EO C5 C5 C 0 1 Y N N 39.946 61.918 87.386 3.602 1.801 1.594 C5 1EO 5 1EO C6 C6 C 0 1 Y N N 40.762 61.239 86.461 3.010 0.682 1.040 C6 1EO 6 1EO C7 C7 C 0 1 Y N N 44.093 61.192 83.171 0.688 -0.593 -0.386 C7 1EO 7 1EO C8 C8 C 0 1 Y N N 45.404 61.002 81.407 -1.405 0.017 -0.338 C8 1EO 8 1EO N9 N9 N 0 1 Y N N 45.888 60.216 82.348 -0.697 0.916 -0.973 N9 1EO 9 1EO N10 N10 N 0 1 Y N N 45.035 60.345 83.499 0.540 0.563 -1.011 N10 1EO 10 1EO C11 C11 C 0 1 Y N N 43.400 62.519 81.288 -0.720 -2.131 0.756 C11 1EO 11 1EO C12 C12 C 0 1 Y N N 42.954 61.704 83.939 1.802 -1.423 -0.130 C12 1EO 12 1EO C13 C13 C 0 1 Y N N 42.097 62.592 83.364 1.619 -2.586 0.562 C13 1EO 13 1EO C14 C14 C 0 1 Y N N 42.340 63.019 81.959 0.334 -2.935 1.008 C14 1EO 14 1EO N15 N15 N 0 1 Y N N 44.273 61.614 81.876 -0.555 -0.968 0.058 N15 1EO 15 1EO C16 C16 C 0 1 N N N 45.969 61.123 80.026 -2.888 0.072 -0.077 C16 1EO 16 1EO C17 C17 C 0 1 N N N 45.077 60.466 78.945 -3.730 -1.095 -0.677 C17 1EO 17 1EO C18 C18 C 0 1 N N N 46.048 60.117 77.801 -5.176 -0.551 -0.724 C18 1EO 18 1EO C19 C19 C 0 1 N N N 47.398 60.681 78.286 -5.072 0.894 -0.148 C19 1EO 19 1EO C20 C20 C 0 1 N N N 47.327 62.232 78.349 -4.777 0.689 1.370 C20 1EO 20 1EO C21 C21 C 0 1 N N N 46.393 62.522 79.545 -3.315 0.131 1.421 C21 1EO 21 1EO C22 C22 C 0 1 N N N 47.208 60.241 79.756 -3.651 1.311 -0.666 C22 1EO 22 1EO O23 O23 O 0 1 N N N 48.617 60.098 77.838 -6.156 1.771 -0.460 O23 1EO 23 1EO O24 O24 O 0 1 N N N 42.821 61.240 85.208 3.038 -1.071 -0.569 O24 1EO 24 1EO F25 F25 F 0 1 N N N 43.577 63.540 86.192 5.428 -0.137 -1.550 F25 1EO 25 1EO H1 H1 H 0 1 N N N 41.898 64.689 87.943 6.355 1.987 -0.349 H1 1EO 26 1EO H2 H2 H 0 1 N N N 39.718 63.684 88.604 5.263 3.144 1.530 H2 1EO 27 1EO H3 H3 H 0 1 N N N 39.007 61.486 87.697 3.126 2.310 2.419 H3 1EO 28 1EO H4 H4 H 0 1 N N N 40.463 60.286 86.051 2.072 0.317 1.431 H4 1EO 29 1EO H6 H6 H 0 1 N N N 43.573 62.831 80.269 -1.702 -2.408 1.108 H6 1EO 30 1EO H7 H7 H 0 1 N N N 41.255 62.980 83.918 2.459 -3.233 0.767 H7 1EO 31 1EO H8 H8 H 0 1 N N N 41.675 63.722 81.480 0.188 -3.852 1.561 H8 1EO 32 1EO H9 H9 H 0 1 N N N 44.305 61.169 78.599 -3.382 -1.337 -1.681 H9 1EO 33 1EO H10 H10 H 0 1 N N N 44.596 59.558 79.337 -3.673 -1.974 -0.034 H10 1EO 34 1EO H11 H11 H 0 1 N N N 45.737 60.597 76.862 -5.539 -0.525 -1.751 H11 1EO 35 1EO H12 H12 H 0 1 N N N 46.107 59.028 77.654 -5.832 -1.161 -0.103 H12 1EO 36 1EO H13 H13 H 0 1 N N N 48.325 62.661 78.521 -4.843 1.639 1.901 H13 1EO 37 1EO H14 H14 H 0 1 N N N 46.907 62.641 77.418 -5.470 -0.035 1.797 H14 1EO 38 1EO H15 H15 H 0 1 N N N 46.929 63.064 80.338 -3.303 -0.860 1.874 H15 1EO 39 1EO H16 H16 H 0 1 N N N 45.519 63.109 79.226 -2.668 0.811 1.976 H16 1EO 40 1EO H17 H17 H 0 1 N N N 46.995 59.166 79.854 -3.312 2.248 -0.222 H17 1EO 41 1EO H18 H18 H 0 1 N N N 48.065 60.505 80.393 -3.605 1.340 -1.755 H18 1EO 42 1EO H19 H19 H 0 1 N N N 49.351 60.559 78.227 -7.013 1.470 -0.128 H19 1EO 43 # 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 1EO C18 C19 SING N N 1 1EO C18 C17 SING N N 2 1EO O23 C19 SING N N 3 1EO C19 C20 SING N N 4 1EO C19 C22 SING N N 5 1EO C20 C21 SING N N 6 1EO C17 C16 SING N N 7 1EO C21 C16 SING N N 8 1EO C22 C16 SING N N 9 1EO C16 C8 SING N N 10 1EO C11 N15 SING Y N 11 1EO C11 C14 DOUB Y N 12 1EO C8 N15 SING Y N 13 1EO C8 N9 DOUB Y N 14 1EO N15 C7 SING Y N 15 1EO C14 C13 SING Y N 16 1EO N9 N10 SING Y N 17 1EO C7 N10 DOUB Y N 18 1EO C7 C12 SING Y N 19 1EO C13 C12 DOUB Y N 20 1EO C12 O24 SING N N 21 1EO O24 C1 SING N N 22 1EO C1 C6 DOUB Y N 23 1EO C1 C2 SING Y N 24 1EO F25 C2 SING N N 25 1EO C6 C5 SING Y N 26 1EO C2 C3 DOUB Y N 27 1EO C5 C4 DOUB Y N 28 1EO C3 C4 SING Y N 29 1EO C3 H1 SING N N 30 1EO C4 H2 SING N N 31 1EO C5 H3 SING N N 32 1EO C6 H4 SING N N 33 1EO C11 H6 SING N N 34 1EO C13 H7 SING N N 35 1EO C14 H8 SING N N 36 1EO C17 H9 SING N N 37 1EO C17 H10 SING N N 38 1EO C18 H11 SING N N 39 1EO C18 H12 SING N N 40 1EO C20 H13 SING N N 41 1EO C20 H14 SING N N 42 1EO C21 H15 SING N N 43 1EO C21 H16 SING N N 44 1EO C22 H17 SING N N 45 1EO C22 H18 SING N N 46 1EO O23 H19 SING N N 47 # 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 1EO SMILES ACDLabs 12.01 "Fc5ccccc5Oc4cccn1c4nnc1C23CCC(O)(CC2)C3" 1EO InChI InChI 1.03 "InChI=1S/C19H18FN3O2/c20-13-4-1-2-5-14(13)25-15-6-3-11-23-16(15)21-22-17(23)18-7-9-19(24,12-18)10-8-18/h1-6,11,24H,7-10,12H2/t18-,19+" 1EO InChIKey InChI 1.03 WEOITARZWXYXSX-KDURUIRLSA-N 1EO SMILES_CANONICAL CACTVS 3.370 "OC12CCC(CC1)(C2)c3nnc4n3cccc4Oc5ccccc5F" 1EO SMILES CACTVS 3.370 "OC12CCC(CC1)(C2)c3nnc4n3cccc4Oc5ccccc5F" 1EO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)Oc2cccn3c2nnc3C45CCC(C4)(CC5)O)F" 1EO SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)Oc2cccn3c2nnc3C45CCC(C4)(CC5)O)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 1EO "SYSTEMATIC NAME" ACDLabs 12.01 "(1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol" 1EO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[8-(2-fluoranylphenoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-4-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1EO "Create component" 2013-01-07 RCSB 1EO "Initial release" 2014-06-11 RCSB #