data_OFG # _chem_comp.id OFG _chem_comp.name "3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 F N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-21 _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 379.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OFG _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 4CCB _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 OFG C13 C13 C 0 1 Y N N 34.515 47.004 8.873 -4.529 1.004 -0.382 C13 OFG 1 OFG C14 C14 C 0 1 Y N N 34.858 46.853 10.239 -5.268 -0.162 -0.340 C14 OFG 2 OFG C6 C6 C 0 1 Y N N 29.769 45.902 8.540 1.572 -0.569 0.043 C6 OFG 3 OFG C16 C16 C 0 1 Y N N 33.444 44.849 10.374 -3.299 -1.394 0.263 C16 OFG 4 OFG C26 C26 C 0 1 Y N N 32.648 47.269 5.133 -0.870 3.520 -0.603 C26 OFG 5 OFG C27 C27 C 0 1 Y N N 33.209 46.041 4.792 -1.824 4.156 0.195 C27 OFG 6 OFG C4 C4 C 0 1 Y N N 27.643 46.334 9.549 3.402 -1.985 -0.613 C4 OFG 7 OFG C19 C19 C 0 1 Y N N 29.695 48.862 7.493 3.649 1.650 -0.807 C19 OFG 8 OFG C5 C5 C 0 1 Y N N 28.650 46.774 8.665 2.928 -0.726 -0.263 C5 OFG 9 OFG C18 C18 C 0 1 Y N N 28.600 48.046 7.906 3.850 0.438 -0.215 C18 OFG 10 OFG C10 C10 C 0 1 Y N N 33.069 44.969 8.987 -2.556 -0.230 0.221 C10 OFG 11 OFG C12 C12 C 0 1 Y N N 33.626 46.073 8.239 -3.170 0.973 -0.101 C12 OFG 12 OFG C1 C1 C 0 1 Y N N 29.870 44.669 9.260 0.751 -1.682 -0.016 C1 OFG 13 OFG C15 C15 C 0 1 Y N N 34.322 45.781 10.977 -4.655 -1.361 -0.018 C15 OFG 14 OFG C22 C22 C 0 1 Y N N 27.485 48.753 7.419 5.090 0.489 0.449 C22 OFG 15 OFG C2 C2 C 0 1 Y N N 28.789 44.335 10.119 1.302 -2.914 -0.376 C2 OFG 16 OFG C23 C23 C 0 1 N N N 26.008 48.555 7.446 5.718 -0.630 1.240 C23 OFG 17 OFG C11 C11 C 0 1 N N N 32.766 42.546 8.290 -0.856 0.092 1.997 C11 OFG 18 OFG C9 C9 C 0 1 N N R 32.101 43.925 8.396 -1.081 -0.266 0.527 C9 OFG 19 OFG N3 N3 N 0 1 Y N N 27.695 45.157 10.259 2.589 -3.024 -0.659 N3 OFG 20 OFG N25 N25 N 0 1 Y N N 32.722 47.451 6.448 -1.302 2.290 -0.770 N25 OFG 21 OFG N28 N28 N 0 1 Y N N 33.651 45.423 5.888 -2.748 3.253 0.439 N28 OFG 22 OFG N20 N20 N 0 1 Y N N 29.329 49.956 6.824 4.717 2.424 -0.525 N20 OFG 23 OFG N21 N21 N 0 1 Y N N 27.998 49.861 6.797 5.603 1.677 0.261 N21 OFG 24 OFG N24 N24 N 0 1 Y N N 33.337 46.307 6.863 -2.417 2.156 -0.143 N24 OFG 25 OFG N8 N8 N 0 1 N N N 28.824 43.133 10.859 0.485 -4.041 -0.438 N8 OFG 26 OFG O7 O7 O 0 1 N N N 30.911 43.745 9.221 -0.574 -1.578 0.273 O7 OFG 27 OFG F17 F17 F 0 1 N N N 34.648 45.643 12.265 -5.380 -2.500 0.023 F17 OFG 28 OFG H13 H13 H 0 1 N N N 34.925 47.826 8.305 -5.007 1.938 -0.637 H13 OFG 29 OFG H14 H14 H 0 1 N N N 35.527 47.557 10.712 -6.326 -0.139 -0.558 H14 OFG 30 OFG H6 H6 H 0 1 N N N 30.573 46.182 7.876 1.176 0.396 0.322 H6 OFG 31 OFG H16 H16 H 0 1 N N N 33.048 44.034 10.963 -2.822 -2.330 0.513 H16 OFG 32 OFG H26 H26 H 0 1 N N N 32.217 47.970 4.433 0.035 3.952 -1.005 H26 OFG 33 OFG H27 H27 H 0 1 N N N 33.276 45.647 3.789 -1.806 5.179 0.540 H27 OFG 34 OFG H4 H4 H 0 1 N N N 26.774 46.962 9.677 4.447 -2.115 -0.851 H4 OFG 35 OFG H19 H19 H 0 1 N N N 30.726 48.616 7.703 2.792 1.936 -1.399 H19 OFG 36 OFG H20 H20 H 0 1 N N N 29.910 50.672 6.437 4.848 3.340 -0.815 H20 OFG 37 OFG H9 H9 H 0 1 N N N 31.806 44.252 7.388 -0.561 0.453 -0.106 H9 OFG 38 OFG H231 H231 H 0 0 N N N 25.516 49.389 6.924 6.339 -1.236 0.581 H231 OFG 39 OFG H232 H232 H 0 0 N N N 25.756 47.609 6.944 6.334 -0.211 2.036 H232 OFG 40 OFG H233 H233 H 0 0 N N N 25.662 48.520 8.490 4.935 -1.251 1.675 H233 OFG 41 OFG H81N H81N H 0 0 N N N 27.993 43.056 11.410 -0.460 -3.967 -0.232 H81N OFG 42 OFG H82N H82N H 0 0 N N N 28.881 42.357 10.231 0.862 -4.900 -0.688 H82N OFG 43 OFG H111 H111 H 0 0 N N N 32.051 41.825 7.866 0.211 0.066 2.218 H111 OFG 44 OFG H112 H112 H 0 0 N N N 33.649 42.614 7.637 -1.242 1.093 2.191 H112 OFG 45 OFG H113 H113 H 0 0 N N N 33.075 42.210 9.291 -1.375 -0.627 2.630 H113 OFG 46 # 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 OFG C13 C14 SING Y N 1 OFG C13 C12 DOUB Y N 2 OFG C14 C15 DOUB Y N 3 OFG C6 C5 SING Y N 4 OFG C6 C1 DOUB Y N 5 OFG C16 C10 DOUB Y N 6 OFG C16 C15 SING Y N 7 OFG C26 C27 SING Y N 8 OFG C26 N25 DOUB Y N 9 OFG C27 N28 DOUB Y N 10 OFG C4 C5 DOUB Y N 11 OFG C4 N3 SING Y N 12 OFG C19 C18 DOUB Y N 13 OFG C19 N20 SING Y N 14 OFG C5 C18 SING N N 15 OFG C18 C22 SING Y N 16 OFG C10 C12 SING Y N 17 OFG C10 C9 SING N N 18 OFG C12 N24 SING N N 19 OFG C1 C2 SING Y N 20 OFG C1 O7 SING N N 21 OFG C15 F17 SING N N 22 OFG C22 C23 SING N N 23 OFG C22 N21 DOUB Y N 24 OFG C2 N3 DOUB Y N 25 OFG C2 N8 SING N N 26 OFG C11 C9 SING N N 27 OFG C9 O7 SING N N 28 OFG N25 N24 SING Y N 29 OFG N28 N24 SING Y N 30 OFG N20 N21 SING Y N 31 OFG C13 H13 SING N N 32 OFG C14 H14 SING N N 33 OFG C6 H6 SING N N 34 OFG C16 H16 SING N N 35 OFG C26 H26 SING N N 36 OFG C27 H27 SING N N 37 OFG C4 H4 SING N N 38 OFG C19 H19 SING N N 39 OFG N20 H20 SING N N 40 OFG C9 H9 SING N N 41 OFG C23 H231 SING N N 42 OFG C23 H232 SING N N 43 OFG C23 H233 SING N N 44 OFG N8 H81N SING N N 45 OFG N8 H82N SING N N 46 OFG C11 H111 SING N N 47 OFG C11 H112 SING N N 48 OFG C11 H113 SING N N 49 # 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 OFG SMILES ACDLabs 12.01 "Fc1cc(c(cc1)n2nccn2)C(Oc4cc(c3cnnc3C)cnc4N)C" OFG InChI InChI 1.03 "InChI=1S/C19H18FN7O/c1-11-16(10-23-26-11)13-7-18(19(21)22-9-13)28-12(2)15-8-14(20)3-4-17(15)27-24-5-6-25-27/h3-10,12H,1-2H3,(H2,21,22)(H,23,26)/t12-/m1/s1" OFG InChIKey InChI 1.03 PYGCMVOPOMFFCX-GFCCVEGCSA-N OFG SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc3n4nccn4" OFG SMILES CACTVS 3.385 "C[CH](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc3n4nccn4" OFG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c[nH]n1)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3n4nccn4)F" OFG SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c[nH]n1)c2cc(c(nc2)N)OC(C)c3cc(ccc3n4nccn4)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 OFG "SYSTEMATIC NAME" ACDLabs 12.01 "3-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine" OFG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-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 OFG "Create component" 2013-10-21 EBI OFG "Initial release" 2014-01-29 RCSB OFG "Modify descriptor" 2014-09-05 RCSB #