data_5XV # _chem_comp.id 5XV _chem_comp.name "~{N}-[6-[5-azanyl-6-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 F3 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-28 _chem_comp.pdbx_modified_date 2016-01-29 _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 380.325 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5XV _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 5FI4 _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 5XV C1 C1 C 0 1 Y N N 14.006 -22.155 -16.231 -1.367 3.116 0.150 C1 5XV 1 5XV C2 C2 C 0 1 Y N N 15.141 -22.783 -15.507 -0.601 1.932 0.044 C2 5XV 2 5XV C3 C3 C 0 1 Y N N 16.009 -23.574 -16.207 -1.223 0.722 -0.018 C3 5XV 3 5XV C11 C4 C 0 1 Y N N 15.328 -22.450 -14.057 0.879 2.007 -0.001 C11 5XV 4 5XV C12 C5 C 0 1 N N N 17.169 -26.173 -20.764 -5.836 -2.012 -0.057 C12 5XV 5 5XV C13 C6 C 0 1 N N N 17.287 -26.841 -22.097 -7.109 -2.818 -0.068 C13 5XV 6 5XV C16 C7 C 0 1 Y N N 16.451 -22.831 -12.025 2.920 0.960 -0.135 C16 5XV 7 5XV C17 C8 C 0 1 Y N N 15.806 -21.746 -11.427 3.555 2.206 -0.077 C17 5XV 8 5XV C19 C9 C 0 1 Y N N 14.674 -21.377 -13.443 1.514 3.243 0.063 C19 5XV 9 5XV C21 C10 C 0 1 N N S 17.893 -24.789 -11.675 2.941 -1.411 -0.291 C21 5XV 10 5XV C22 C11 C 0 1 N N N 17.237 -25.914 -10.856 3.793 -2.521 0.327 C22 5XV 11 5XV C23 C12 C 0 1 N N N 19.413 -24.728 -11.372 2.632 -1.758 -1.749 C23 5XV 12 5XV N4 N1 N 0 1 Y N N 15.755 -23.830 -17.470 -2.583 0.641 0.021 N4 5XV 13 5XV C5 C13 C 0 1 Y N N 14.748 -23.339 -18.127 -3.346 1.774 0.124 C5 5XV 14 5XV C6 C14 C 0 1 Y N N 13.806 -22.394 -17.519 -2.722 3.036 0.196 C6 5XV 15 5XV C7 C15 C 0 1 Y N N 16.413 -24.660 -18.230 -3.446 -0.423 -0.024 C7 5XV 16 5XV C8 C16 C 0 1 Y N N 15.828 -24.681 -19.445 -4.704 0.080 0.053 C8 5XV 17 5XV N9 N2 N 0 1 Y N N 14.714 -23.793 -19.270 -4.623 1.413 0.146 N9 5XV 18 5XV N10 N3 N 0 1 N N N 16.115 -25.354 -20.575 -5.889 -0.669 0.042 N10 5XV 19 5XV O14 O1 O 0 1 N N N 18.043 -26.419 -19.950 -4.763 -2.572 -0.137 O14 5XV 20 5XV N15 N4 N 0 1 Y N N 16.214 -23.138 -13.316 1.600 0.891 -0.095 N15 5XV 21 5XV N18 N5 N 0 1 Y N N 14.930 -21.040 -12.166 2.834 3.313 0.023 N18 5XV 22 5XV N20 N6 N 0 1 N N N 15.995 -21.463 -10.119 4.944 2.282 -0.124 N20 5XV 23 5XV F24 F1 F 0 1 N N N 17.290 -25.629 -9.526 4.990 -2.644 -0.387 F24 5XV 24 5XV F25 F2 F 0 1 N N N 15.944 -26.103 -11.228 4.076 -2.204 1.660 F25 5XV 25 5XV F26 F3 F 0 1 N N N 17.950 -27.027 -11.130 3.092 -3.731 0.274 F26 5XV 26 5XV O27 O2 O 0 1 N N N 17.330 -23.545 -11.251 3.657 -0.175 -0.237 O27 5XV 27 5XV H28 H1 H 0 1 N N N 13.335 -21.495 -15.701 -0.877 4.077 0.200 H28 5XV 28 5XV H29 H2 H 0 1 N N N 16.888 -23.981 -15.730 -0.635 -0.180 -0.100 H29 5XV 29 5XV H34 H3 H 0 1 N N N 18.188 -27.471 -22.113 -7.965 -2.147 0.012 H34 5XV 30 5XV H35 H4 H 0 1 N N N 16.399 -27.466 -22.274 -7.175 -3.381 -0.999 H35 5XV 31 5XV H33 H5 H 0 1 N N N 17.360 -26.077 -22.885 -7.110 -3.509 0.775 H33 5XV 32 5XV H36 H6 H 0 1 N N N 13.949 -20.807 -14.005 0.928 4.147 0.144 H36 5XV 33 5XV H39 H7 H 0 1 N N N 17.732 -24.962 -12.749 2.009 -1.316 0.265 H39 5XV 34 5XV H42 H8 H 0 1 N N N 19.888 -25.670 -11.684 2.086 -2.700 -1.790 H42 5XV 35 5XV H41 H9 H 0 1 N N N 19.863 -23.890 -11.924 2.025 -0.967 -2.190 H41 5XV 36 5XV H40 H10 H 0 1 N N N 19.566 -24.581 -10.293 3.564 -1.853 -2.305 H40 5XV 37 5XV H30 H11 H 0 1 N N N 13.009 -21.928 -18.079 -3.317 3.934 0.278 H30 5XV 38 5XV H31 H12 H 0 1 N N N 17.280 -25.234 -17.936 -3.176 -1.466 -0.105 H31 5XV 39 5XV H32 H13 H 0 1 N N N 15.489 -25.235 -21.345 -6.747 -0.221 0.106 H32 5XV 40 5XV H37 H14 H 0 1 N N N 15.406 -20.700 -9.854 5.472 1.472 -0.196 H37 5XV 41 5XV H38 H15 H 0 1 N N N 15.768 -22.266 -9.568 5.385 3.145 -0.083 H38 5XV 42 # 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 5XV C13 C12 SING N N 1 5XV C12 N10 SING N N 2 5XV C12 O14 DOUB N N 3 5XV N10 C8 SING N N 4 5XV C8 N9 SING Y N 5 5XV C8 C7 DOUB Y N 6 5XV N9 C5 DOUB Y N 7 5XV C7 N4 SING Y N 8 5XV C5 C6 SING Y N 9 5XV C5 N4 SING Y N 10 5XV C6 C1 DOUB Y N 11 5XV N4 C3 SING Y N 12 5XV C1 C2 SING Y N 13 5XV C3 C2 DOUB Y N 14 5XV C2 C11 SING N N 15 5XV C11 C19 DOUB Y N 16 5XV C11 N15 SING Y N 17 5XV C19 N18 SING Y N 18 5XV N15 C16 DOUB Y N 19 5XV N18 C17 DOUB Y N 20 5XV C16 C17 SING Y N 21 5XV C16 O27 SING N N 22 5XV C21 C23 SING N N 23 5XV C21 O27 SING N N 24 5XV C21 C22 SING N N 25 5XV C17 N20 SING N N 26 5XV F25 C22 SING N N 27 5XV F26 C22 SING N N 28 5XV C22 F24 SING N N 29 5XV C1 H28 SING N N 30 5XV C3 H29 SING N N 31 5XV C13 H34 SING N N 32 5XV C13 H35 SING N N 33 5XV C13 H33 SING N N 34 5XV C19 H36 SING N N 35 5XV C21 H39 SING N N 36 5XV C23 H42 SING N N 37 5XV C23 H41 SING N N 38 5XV C23 H40 SING N N 39 5XV C6 H30 SING N N 40 5XV C7 H31 SING N N 41 5XV N10 H32 SING N N 42 5XV N20 H37 SING N N 43 5XV N20 H38 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 5XV InChI InChI 1.03 "InChI=1S/C16H15F3N6O2/c1-8(16(17,18)19)27-15-14(20)21-5-11(23-15)10-3-4-13-24-12(22-9(2)26)7-25(13)6-10/h3-8H,1-2H3,(H2,20,21)(H,22,26)/t8-/m0/s1" 5XV InChIKey InChI 1.03 ADLJEZREHNJMCU-QMMMGPOBSA-N 5XV SMILES_CANONICAL CACTVS 3.385 "C[C@H](Oc1nc(cnc1N)c2ccc3nc(NC(C)=O)cn3c2)C(F)(F)F" 5XV SMILES CACTVS 3.385 "C[CH](Oc1nc(cnc1N)c2ccc3nc(NC(C)=O)cn3c2)C(F)(F)F" 5XV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H](C(F)(F)F)Oc1c(ncc(n1)c2ccc3nc(cn3c2)NC(=O)C)N" 5XV SMILES "OpenEye OEToolkits" 2.0.4 "CC(C(F)(F)F)Oc1c(ncc(n1)c2ccc3nc(cn3c2)NC(=O)C)N" # 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 5XV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[6-[5-azanyl-6-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-pyrazin-2-yl]imidazo[1,2-a]pyridin-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5XV "Create component" 2015-12-28 RCSB 5XV "Initial release" 2016-02-03 RCSB #