data_5N8 # _chem_comp.id 5N8 _chem_comp.name "4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H17 F5 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-27 _chem_comp.pdbx_modified_date 2016-02-26 _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 504.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5N8 _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 5EBT _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 5N8 C1 C1 C 0 1 N N N 11.793 -31.056 21.077 2.850 -2.461 -2.175 C1 5N8 1 5N8 C2 C2 C 0 1 N N S 10.358 -30.698 21.426 3.511 -1.983 -0.881 C2 5N8 2 5N8 C3 C3 C 0 1 N N N 10.285 -29.800 22.644 4.506 -0.861 -1.198 C3 5N8 3 5N8 N6 N1 N 0 1 N N N 4.177 -32.736 21.904 -4.064 -1.006 0.557 N6 5N8 4 5N8 C7 C4 C 0 1 N N N 9.771 -28.722 19.892 2.903 -1.032 1.380 C7 5N8 5 5N8 C8 C5 C 0 1 N N N 8.410 -30.730 19.793 1.188 -1.406 -0.340 C8 5N8 6 5N8 C9 C6 C 0 1 Y N N 8.299 -32.208 19.945 0.187 -0.793 0.558 C9 5N8 7 5N8 C10 C7 C 0 1 Y N N 9.207 -33.111 19.382 0.337 -0.886 1.943 C10 5N8 8 5N8 C11 C8 C 0 1 Y N N 8.970 -34.472 19.461 -0.601 -0.311 2.775 C11 5N8 9 5N8 C12 C9 C 0 1 Y N N 7.835 -34.939 20.105 -1.689 0.356 2.240 C12 5N8 10 5N8 C13 C10 C 0 1 Y N N 6.933 -34.052 20.689 -1.843 0.452 0.869 C13 5N8 11 5N8 C14 C11 C 0 1 Y N N 7.168 -32.689 20.590 -0.909 -0.113 0.025 C14 5N8 12 5N8 C15 C12 C 0 1 N N N 5.785 -34.479 21.518 -3.031 1.181 0.295 C15 5N8 13 5N8 C16 C13 C 0 1 N N N 4.416 -33.749 21.150 -4.196 0.231 0.181 C16 5N8 14 5N8 C19 C14 C 0 1 Y N N 2.959 -35.486 18.095 -6.878 2.414 -1.268 C19 5N8 15 5N8 C20 C15 C 0 1 Y N N 1.905 -34.637 17.817 -7.931 1.513 -1.360 C20 5N8 16 5N8 C21 C16 C 0 1 Y N N 1.642 -33.551 18.645 -7.774 0.205 -0.956 C21 5N8 17 5N8 C22 C17 C 0 1 Y N N 2.461 -33.296 19.748 -6.546 -0.215 -0.449 C22 5N8 18 5N8 F5 F1 F 0 1 N N N 5.723 -35.840 21.543 -3.377 2.243 1.137 F5 5N8 19 5N8 F4 F2 F 0 1 N N N 6.073 -34.207 22.822 -2.707 1.676 -0.972 F4 5N8 20 5N8 N5 N2 N 0 1 N N N 3.098 -31.961 21.623 -5.104 -1.933 0.476 N5 5N8 21 5N8 C23 C18 C 0 1 N N N 2.213 -32.140 20.622 -6.320 -1.596 -0.003 C23 5N8 22 5N8 O2 O1 O 0 1 N N N 1.256 -31.380 20.497 -7.213 -2.422 -0.064 O2 5N8 23 5N8 C18 C19 C 0 1 Y N N 3.787 -35.249 19.185 -5.656 2.021 -0.771 C18 5N8 24 5N8 C17 C20 C 0 1 Y N N 3.562 -34.144 20.011 -5.473 0.701 -0.355 C17 5N8 25 5N8 O1 O2 O 0 1 N N N 7.634 -30.163 19.057 0.846 -1.852 -1.418 O1 5N8 26 5N8 N4 N3 N 0 1 N N N 9.468 -30.088 20.345 2.481 -1.472 0.036 N4 5N8 27 5N8 C4 C21 C 0 1 Y N N 10.255 -27.852 21.026 4.173 -0.234 1.203 C4 5N8 28 5N8 N2 N4 N 0 1 Y N N 10.517 -26.569 21.003 4.795 0.501 2.071 N2 5N8 29 5N8 N3 N5 N 0 1 Y N N 10.994 -26.223 22.257 5.848 1.009 1.527 N3 5N8 30 5N8 C5 C22 C 0 1 Y N N 10.984 -27.307 22.998 5.936 0.615 0.282 C5 5N8 31 5N8 C6 C23 C 0 1 N N N 11.283 -27.376 24.471 7.019 0.982 -0.698 C6 5N8 32 5N8 F3 F3 F 0 1 N N N 11.420 -26.183 25.000 6.525 1.921 -1.610 F3 5N8 33 5N8 F2 F4 F 0 1 N N N 12.374 -28.076 24.707 8.107 1.529 -0.009 F2 5N8 34 5N8 F1 F5 F 0 1 N N N 10.270 -27.905 25.166 7.433 -0.164 -1.387 F1 5N8 35 5N8 N1 N6 N 0 1 Y N N 10.523 -28.397 22.248 4.874 -0.179 0.042 N1 5N8 36 5N8 H1 H1 H 0 1 N N N 12.291 -31.481 21.961 3.615 -2.836 -2.856 H1 5N8 37 5N8 H2 H2 H 0 1 N N N 11.799 -31.795 20.263 2.143 -3.259 -1.949 H2 5N8 38 5N8 H3 H3 H 0 1 N N N 12.328 -30.151 20.754 2.323 -1.630 -2.643 H3 5N8 39 5N8 H4 H4 H 0 1 N N N 9.874 -31.642 21.716 4.037 -2.814 -0.412 H4 5N8 40 5N8 H5 H5 H 0 1 N N N 9.288 -29.886 23.102 5.399 -1.285 -1.659 H5 5N8 41 5N8 H6 H6 H 0 1 N N N 11.050 -30.109 23.371 4.047 -0.149 -1.884 H6 5N8 42 5N8 H7 H7 H 0 1 N N N 10.553 -28.768 19.119 2.130 -0.406 1.826 H7 5N8 43 5N8 H8 H8 H 0 1 N N N 8.860 -28.277 19.466 3.093 -1.899 2.012 H8 5N8 44 5N8 H9 H9 H 0 1 N N N 10.094 -32.746 18.885 1.185 -1.408 2.361 H9 5N8 45 5N8 H10 H10 H 0 1 N N N 9.668 -35.169 19.022 -0.486 -0.383 3.847 H10 5N8 46 5N8 H11 H11 H 0 1 N N N 7.648 -36.001 20.155 -2.420 0.804 2.896 H11 5N8 47 5N8 H12 H12 H 0 1 N N N 6.463 -31.993 21.020 -1.029 -0.034 -1.045 H12 5N8 48 5N8 H13 H13 H 0 1 N N N 3.141 -36.341 17.460 -7.021 3.435 -1.590 H13 5N8 49 5N8 H14 H14 H 0 1 N N N 1.283 -34.817 16.953 -8.882 1.840 -1.753 H14 5N8 50 5N8 H15 H15 H 0 1 N N N 0.803 -32.904 18.435 -8.598 -0.490 -1.030 H15 5N8 51 5N8 H16 H16 H 0 1 N N N 2.944 -31.175 22.221 -4.949 -2.844 0.771 H16 5N8 52 5N8 H17 H17 H 0 1 N N N 4.607 -35.920 19.395 -4.843 2.730 -0.703 H17 5N8 53 # 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 5N8 C20 C19 DOUB Y N 1 5N8 C20 C21 SING Y N 2 5N8 C19 C18 SING Y N 3 5N8 C21 C22 DOUB Y N 4 5N8 O1 C8 DOUB N N 5 5N8 C18 C17 DOUB Y N 6 5N8 C10 C11 DOUB Y N 7 5N8 C10 C9 SING Y N 8 5N8 C11 C12 SING Y N 9 5N8 C22 C17 SING Y N 10 5N8 C22 C23 SING N N 11 5N8 C8 C9 SING N N 12 5N8 C8 N4 SING N N 13 5N8 C7 N4 SING N N 14 5N8 C7 C4 SING N N 15 5N8 C9 C14 DOUB Y N 16 5N8 C17 C16 SING N N 17 5N8 C12 C13 DOUB Y N 18 5N8 N4 C2 SING N N 19 5N8 O2 C23 DOUB N N 20 5N8 C14 C13 SING Y N 21 5N8 C23 N5 SING N N 22 5N8 C13 C15 SING N N 23 5N8 N2 C4 DOUB Y N 24 5N8 N2 N3 SING Y N 25 5N8 C4 N1 SING Y N 26 5N8 C1 C2 SING N N 27 5N8 C16 C15 SING N N 28 5N8 C16 N6 DOUB N N 29 5N8 C2 C3 SING N N 30 5N8 C15 F5 SING N N 31 5N8 C15 F4 SING N N 32 5N8 N5 N6 SING N N 33 5N8 N1 C3 SING N N 34 5N8 N1 C5 SING Y N 35 5N8 N3 C5 DOUB Y N 36 5N8 C5 C6 SING N N 37 5N8 C6 F2 SING N N 38 5N8 C6 F3 SING N N 39 5N8 C6 F1 SING N N 40 5N8 C1 H1 SING N N 41 5N8 C1 H2 SING N N 42 5N8 C1 H3 SING N N 43 5N8 C2 H4 SING N N 44 5N8 C3 H5 SING N N 45 5N8 C3 H6 SING N N 46 5N8 C7 H7 SING N N 47 5N8 C7 H8 SING N N 48 5N8 C10 H9 SING N N 49 5N8 C11 H10 SING N N 50 5N8 C12 H11 SING N N 51 5N8 C14 H12 SING N N 52 5N8 C19 H13 SING N N 53 5N8 C20 H14 SING N N 54 5N8 C21 H15 SING N N 55 5N8 N5 H16 SING N N 56 5N8 C18 H17 SING N N 57 # 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 5N8 InChI InChI 1.03 "InChI=1S/C23H17F5N6O2/c1-12-10-34-17(29-32-21(34)23(26,27)28)11-33(12)20(36)13-5-4-6-14(9-13)22(24,25)18-15-7-2-3-8-16(15)19(35)31-30-18/h2-9,12H,10-11H2,1H3,(H,31,35)/t12-/m0/s1" 5N8 InChIKey InChI 1.03 SRNBPLVNLYRSLY-LBPRGKRZSA-N 5N8 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1Cn2c(CN1C(=O)c3cccc(c3)C(F)(F)C4=NNC(=O)c5ccccc45)nnc2C(F)(F)F" 5N8 SMILES CACTVS 3.385 "C[CH]1Cn2c(CN1C(=O)c3cccc(c3)C(F)(F)C4=NNC(=O)c5ccccc45)nnc2C(F)(F)F" 5N8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)c3cccc(c3)C(C4=NNC(=O)c5c4cccc5)(F)F" 5N8 SMILES "OpenEye OEToolkits" 2.0.4 "CC1Cn2c(nnc2C(F)(F)F)CN1C(=O)c3cccc(c3)C(C4=NNC(=O)c5c4cccc5)(F)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 5N8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5N8 "Create component" 2015-10-27 RCSB 5N8 "Initial release" 2016-03-02 RCSB #