data_63J # _chem_comp.id 63J _chem_comp.name "2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 F3 N7 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-19 _chem_comp.pdbx_modified_date 2016-07-29 _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 571.574 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 63J _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 63J C10 C1 C 0 1 N N N ? ? ? -10.198 -1.994 0.565 C10 63J 1 63J C13 C2 C 0 1 Y N N ? ? ? -13.580 -0.912 -0.699 C13 63J 2 63J C15 C3 C 0 1 Y N N ? ? ? -12.560 0.822 0.586 C15 63J 3 63J C20 C4 C 0 1 Y N N ? ? ? 1.064 2.403 0.893 C20 63J 4 63J C21 C5 C 0 1 Y N N ? ? ? 1.478 3.720 1.032 C21 63J 5 63J C22 C6 C 0 1 Y N N ? ? ? 2.803 4.020 0.756 C22 63J 6 63J C26 C7 C 0 1 N N N ? ? ? 7.279 2.459 -0.419 C26 63J 7 63J C28 C8 C 0 1 Y N N ? ? ? 8.109 0.739 -2.037 C28 63J 8 63J C01 C9 C 0 1 N N N ? ? ? -0.962 1.326 -0.047 C01 63J 9 63J C02 C10 C 0 1 N N N ? ? ? -2.416 0.946 0.239 C02 63J 10 63J C03 C11 C 0 1 N N N ? ? ? -3.010 0.243 -0.983 C03 63J 11 63J C04 C12 C 0 1 Y N N ? ? ? -4.442 -0.131 -0.701 C04 63J 12 63J N05 N1 N 0 1 Y N N ? ? ? -5.484 0.600 -0.941 N05 63J 13 63J N06 N2 N 0 1 Y N N ? ? ? -6.604 0.104 -0.635 N06 63J 14 63J C07 C13 C 0 1 Y N N ? ? ? -6.615 -1.086 -0.113 C07 63J 15 63J N08 N3 N 0 1 N N N ? ? ? -7.749 -1.787 0.283 N08 63J 16 63J C09 C14 C 0 1 N N N ? ? ? -8.969 -1.234 0.136 C09 63J 17 63J C11 C15 C 0 1 Y N N ? ? ? -11.424 -1.160 0.295 C11 63J 18 63J C12 C16 C 0 1 Y N N ? ? ? -12.454 -1.686 -0.461 C12 63J 19 63J C14 C17 C 0 1 Y N N ? ? ? -13.628 0.366 -0.165 C14 63J 20 63J N16 N4 N 0 1 Y N N ? ? ? -11.507 0.057 0.796 N16 63J 21 63J O17 O1 O 0 1 N N N ? ? ? -9.078 -0.124 -0.342 O17 63J 22 63J S18 S1 S 0 1 Y N N ? ? ? -5.001 -1.647 0.008 S18 63J 23 63J C19 C18 C 0 1 N N N ? ? ? -0.368 2.029 1.175 C19 63J 24 63J C23 C19 C 0 1 Y N N ? ? ? 3.638 2.978 0.356 C23 63J 25 63J N24 N5 N 0 1 N N N ? ? ? 4.979 3.227 0.067 N24 63J 26 63J C25 C20 C 0 1 N N N ? ? ? 5.808 2.204 -0.220 C25 63J 27 63J C27 C21 C 0 1 Y N N ? ? ? 7.978 1.160 -0.726 C27 63J 28 63J C29 C22 C 0 1 Y N N ? ? ? 8.750 -0.452 -2.322 C29 63J 29 63J C30 C23 C 0 1 Y N N ? ? ? 9.265 -1.224 -1.299 C30 63J 30 63J C31 C24 C 0 1 Y N N ? ? ? 9.139 -0.801 0.017 C31 63J 31 63J C32 C25 C 0 1 Y N N ? ? ? 8.486 0.389 0.301 C32 63J 32 63J O33 O2 O 0 1 N N N ? ? ? 9.645 -1.558 1.026 O33 63J 33 63J C34 C26 C 0 1 N N N ? ? ? 10.294 -2.777 0.660 C34 63J 34 63J F35 F1 F 0 1 N N N ? ? ? 11.378 -2.496 -0.179 F35 63J 35 63J F36 F2 F 0 1 N N N ? ? ? 10.752 -3.426 1.812 F36 63J 36 63J F37 F3 F 0 1 N N N ? ? ? 9.387 -3.604 -0.012 F37 63J 37 63J O38 O3 O 0 1 N N N ? ? ? 5.369 1.077 -0.318 O38 63J 38 63J N39 N6 N 0 1 Y N N ? ? ? 3.151 1.751 0.252 N39 63J 39 63J N40 N7 N 0 1 Y N N ? ? ? 1.923 1.480 0.508 N40 63J 40 63J H1 H1 H 0 1 N N N ? ? ? -10.262 -2.926 0.004 H1 63J 41 63J H2 H2 H 0 1 N N N ? ? ? -10.135 -2.214 1.630 H2 63J 42 63J H3 H3 H 0 1 N N N ? ? ? -14.399 -1.295 -1.290 H3 63J 43 63J H4 H4 H 0 1 N N N ? ? ? -12.589 1.817 1.005 H4 63J 44 63J H5 H5 H 0 1 N N N ? ? ? 0.787 4.489 1.346 H5 63J 45 63J H6 H6 H 0 1 N N N ? ? ? 3.176 5.029 0.848 H6 63J 46 63J H7 H7 H 0 1 N N N ? ? ? 7.419 3.152 -1.249 H7 63J 47 63J H8 H8 H 0 1 N N N ? ? ? 7.699 2.891 0.489 H8 63J 48 63J H9 H9 H 0 1 N N N ? ? ? 7.707 1.341 -2.839 H9 63J 49 63J H10 H10 H 0 1 N N N ? ? ? -0.387 0.425 -0.264 H10 63J 50 63J H11 H11 H 0 1 N N N ? ? ? -0.924 1.996 -0.906 H11 63J 51 63J H12 H12 H 0 1 N N N ? ? ? -2.454 0.275 1.098 H12 63J 52 63J H13 H13 H 0 1 N N N ? ? ? -2.991 1.846 0.456 H13 63J 53 63J H14 H14 H 0 1 N N N ? ? ? -2.972 0.913 -1.842 H14 63J 54 63J H15 H15 H 0 1 N N N ? ? ? -2.435 -0.657 -1.200 H15 63J 55 63J H16 H16 H 0 1 N N N ? ? ? -7.661 -2.674 0.665 H16 63J 56 63J H17 H17 H 0 1 N N N ? ? ? -12.383 -2.686 -0.861 H17 63J 57 63J H18 H18 H 0 1 N N N ? ? ? -14.487 0.998 -0.333 H18 63J 58 63J H19 H19 H 0 1 N N N ? ? ? -0.406 1.358 2.033 H19 63J 59 63J H20 H20 H 0 1 N N N ? ? ? -0.943 2.929 1.391 H20 63J 60 63J H21 H21 H 0 1 N N N ? ? ? 5.315 4.137 0.073 H21 63J 61 63J H22 H22 H 0 1 N N N ? ? ? 8.847 -0.781 -3.347 H22 63J 62 63J H23 H23 H 0 1 N N N ? ? ? 9.764 -2.155 -1.522 H23 63J 63 63J H24 H24 H 0 1 N N N ? ? ? 8.388 0.720 1.325 H24 63J 64 # # 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 63J N06 N05 SING Y N 1 63J N06 C07 DOUB Y N 2 63J C10 C11 SING N N 3 63J C10 C09 SING N N 4 63J N08 C07 SING N N 5 63J N08 C09 SING N N 6 63J N05 C04 DOUB Y N 7 63J C12 C11 DOUB Y N 8 63J C12 C13 SING Y N 9 63J C07 S18 SING Y N 10 63J C11 N16 SING Y N 11 63J C09 O17 DOUB N N 12 63J F37 C34 SING N N 13 63J C13 C14 DOUB Y N 14 63J N16 C15 DOUB Y N 15 63J F36 C34 SING N N 16 63J F35 C34 SING N N 17 63J C14 C15 SING Y N 18 63J C34 O33 SING N N 19 63J C04 S18 SING Y N 20 63J C04 C03 SING N N 21 63J C01 C02 SING N N 22 63J C01 C19 SING N N 23 63J C02 C03 SING N N 24 63J C21 C22 DOUB Y N 25 63J C21 C20 SING Y N 26 63J C19 C20 SING N N 27 63J C22 C23 SING Y N 28 63J C20 N40 DOUB Y N 29 63J O33 C31 SING N N 30 63J O38 C25 DOUB N N 31 63J C32 C31 DOUB Y N 32 63J C32 C27 SING Y N 33 63J C31 C30 SING Y N 34 63J C23 N24 SING N N 35 63J C23 N39 DOUB Y N 36 63J N40 N39 SING Y N 37 63J C25 N24 SING N N 38 63J C25 C26 SING N N 39 63J C26 C27 SING N N 40 63J C27 C28 DOUB Y N 41 63J C30 C29 DOUB Y N 42 63J C28 C29 SING Y N 43 63J C10 H1 SING N N 44 63J C10 H2 SING N N 45 63J C13 H3 SING N N 46 63J C15 H4 SING N N 47 63J C21 H5 SING N N 48 63J C22 H6 SING N N 49 63J C26 H7 SING N N 50 63J C26 H8 SING N N 51 63J C28 H9 SING N N 52 63J C01 H10 SING N N 53 63J C01 H11 SING N N 54 63J C02 H12 SING N N 55 63J C02 H13 SING N N 56 63J C03 H14 SING N N 57 63J C03 H15 SING N N 58 63J N08 H16 SING N N 59 63J C12 H17 SING N N 60 63J C14 H18 SING N N 61 63J C19 H19 SING N N 62 63J C19 H20 SING N N 63 63J N24 H21 SING N N 64 63J C29 H22 SING N N 65 63J C30 H23 SING N N 66 63J C32 H24 SING N N 67 # # 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 63J SMILES ACDLabs 12.01 "C(c1ncccc1)C(Nc4nnc(CCCCc2nnc(cc2)NC(Cc3cccc(c3)OC(F)(F)F)=O)s4)=O" 63J InChI InChI 1.03 "InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)" 63J InChIKey InChI 1.03 PRAAPINBUWJLGA-UHFFFAOYSA-N 63J SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCc3sc(NC(=O)Cc4ccccn4)nn3)nn2)c1" 63J SMILES CACTVS 3.385 "FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCc3sc(NC(=O)Cc4ccccn4)nn3)nn2)c1" 63J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccnc(c1)CC(=O)Nc2nnc(s2)CCCCc3ccc(nn3)NC(=O)Cc4cccc(c4)OC(F)(F)F" 63J SMILES "OpenEye OEToolkits" 2.0.4 "c1ccnc(c1)CC(=O)Nc2nnc(s2)CCCCc3ccc(nn3)NC(=O)Cc4cccc(c4)OC(F)(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 63J "SYSTEMATIC NAME" ACDLabs 12.01 "2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide" 63J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[6-[4-[5-(2-pyridin-2-ylethanoylamino)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethyloxy)phenyl]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 63J "Create component" 2016-01-19 RCSB 63J "Initial release" 2016-08-03 RCSB ##