data_7DJ # _chem_comp.id 7DJ _chem_comp.name "N-[(2R)-2,3-dihydroxy-2-methylpropyl]-8-(methylamino)-6-[(2,3,5,6-tetrafluorophenyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 F4 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-10 _chem_comp.pdbx_modified_date 2016-12-22 _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 442.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7DJ _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 5TKB _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 7DJ C13 C1 C 0 1 Y N N 19.386 -3.427 28.856 3.024 1.961 -0.908 C13 7DJ 1 7DJ C17 C2 C 0 1 Y N N 20.911 -1.989 27.773 3.260 0.618 1.074 C17 7DJ 2 7DJ C16 C3 C 0 1 Y N N 20.398 -2.381 26.554 4.623 0.868 1.077 C16 7DJ 3 7DJ C15 C4 C 0 1 Y N N 19.390 -3.309 26.454 5.183 1.670 0.098 C15 7DJ 4 7DJ C11 C5 C 0 1 N N N 21.182 -8.919 28.177 -3.598 2.107 1.382 C11 7DJ 5 7DJ C12 C6 C 0 1 Y N N 20.414 -2.493 28.974 2.457 1.165 0.080 C12 7DJ 6 7DJ F3 F1 F 0 1 N N N 18.800 -3.912 29.963 2.247 2.494 -1.875 F3 7DJ 7 7DJ C14 C7 C 0 1 Y N N 18.904 -3.827 27.629 4.386 2.211 -0.897 C14 7DJ 8 7DJ F2 F2 F 0 1 N N N 17.913 -4.751 27.591 4.938 2.984 -1.857 F2 7DJ 9 7DJ F1 F3 F 0 1 N N N 20.896 -1.815 25.430 5.404 0.336 2.043 F1 7DJ 10 7DJ F F4 F 0 1 N N N 21.914 -1.093 27.801 2.712 -0.156 2.036 F 7DJ 11 7DJ N5 N1 N 0 1 N N N 20.900 -2.035 30.245 1.079 0.915 0.075 N5 7DJ 12 7DJ C1 C8 C 0 1 Y N N 21.459 -2.846 31.259 0.609 -0.390 -0.041 C1 7DJ 13 7DJ N N2 N 0 1 Y N N 21.791 -4.110 30.916 -0.686 -0.612 -0.097 N 7DJ 14 7DJ N1 N3 N 0 1 Y N N 22.287 -4.887 31.957 -1.186 -1.912 -0.213 N1 7DJ 15 7DJ C6 C9 C 0 1 Y N N 22.699 -6.214 31.871 -2.467 -2.413 -0.290 C6 7DJ 16 7DJ C7 C10 C 0 1 N N N 22.839 -7.013 30.615 -3.710 -1.645 -0.267 C7 7DJ 17 7DJ N4 N4 N 0 1 N N N 22.396 -6.425 29.501 -3.677 -0.315 -0.050 N4 7DJ 18 7DJ C8 C11 C 0 1 N N N 22.709 -6.820 28.135 -4.927 0.437 0.083 C8 7DJ 19 7DJ C9 C12 C 0 1 N N R 21.583 -7.643 27.448 -4.612 1.925 0.251 C9 7DJ 20 7DJ O2 O1 O 0 1 N N N 20.484 -6.725 27.354 -4.064 2.436 -0.966 O2 7DJ 21 7DJ C10 C13 C 0 1 N N N 22.113 -7.981 26.039 -5.896 2.683 0.591 C10 7DJ 22 7DJ O1 O2 O 0 1 N N N 21.004 -8.443 25.278 -5.602 4.073 0.748 O1 7DJ 23 7DJ O O3 O 0 1 N N N 23.396 -8.106 30.615 -4.776 -2.206 -0.444 O 7DJ 24 7DJ C5 C14 C 0 1 Y N N 23.072 -6.563 33.141 -2.343 -3.792 -0.394 C5 7DJ 25 7DJ N3 N5 N 0 1 Y N N 22.933 -5.496 33.994 -1.056 -4.091 -0.379 N3 7DJ 26 7DJ C2 C15 C 0 1 Y N N 22.469 -4.490 33.265 -0.337 -2.975 -0.271 C2 7DJ 27 7DJ C3 C16 C 0 1 Y N N 22.145 -3.072 33.625 1.059 -2.747 -0.213 C3 7DJ 28 7DJ C C17 C 0 1 Y N N 21.625 -2.279 32.625 1.521 -1.453 -0.103 C 7DJ 29 7DJ N2 N6 N 0 1 N N N 22.462 -2.697 34.936 1.950 -3.813 -0.269 N2 7DJ 30 7DJ C4 C18 C 0 1 N N N 22.268 -1.381 35.515 3.393 -3.565 -0.207 C4 7DJ 31 7DJ H1 H1 H 0 1 N N N 18.998 -3.617 25.496 6.246 1.863 0.102 H1 7DJ 32 7DJ H2 H2 H 0 1 N N N 20.806 -8.666 29.179 -2.708 1.514 1.171 H2 7DJ 33 7DJ H3 H3 H 0 1 N N N 20.393 -9.433 27.609 -3.323 3.159 1.459 H3 7DJ 34 7DJ H4 H4 H 0 1 N N N 22.057 -9.579 28.269 -4.039 1.778 2.323 H4 7DJ 35 7DJ H5 H5 H 0 1 N N N 20.837 -1.054 30.430 0.452 1.652 0.153 H5 7DJ 36 7DJ H6 H6 H 0 1 N N N 21.791 -5.637 29.616 -2.825 0.144 0.019 H6 7DJ 37 7DJ H7 H7 H 0 1 N N N 23.624 -7.430 28.151 -5.534 0.293 -0.810 H7 7DJ 38 7DJ H8 H8 H 0 1 N N N 22.885 -5.910 27.542 -5.474 0.081 0.956 H8 7DJ 39 7DJ H9 H9 H 0 1 N N N 20.164 -6.523 28.225 -4.654 2.354 -1.728 H9 7DJ 40 7DJ H10 H10 H 0 1 N N N 22.881 -8.766 26.102 -6.619 2.554 -0.215 H10 7DJ 41 7DJ H11 H11 H 0 1 N N N 22.544 -7.083 25.572 -6.313 2.293 1.519 H11 7DJ 42 7DJ H12 H12 H 0 1 N N N 21.292 -8.662 24.400 -6.372 4.616 0.965 H12 7DJ 43 7DJ H13 H13 H 0 1 N N N 23.426 -7.541 33.432 -3.158 -4.497 -0.472 H13 7DJ 44 7DJ H14 H14 H 0 1 N N N 21.341 -1.257 32.830 2.583 -1.259 -0.060 H14 7DJ 45 7DJ H15 H15 H 0 1 N N N 21.942 -3.320 35.520 1.617 -4.720 -0.349 H15 7DJ 46 7DJ H16 H16 H 0 1 N N N 22.609 -1.386 36.561 3.927 -4.513 -0.265 H16 7DJ 47 7DJ H17 H17 H 0 1 N N N 22.847 -0.640 34.944 3.688 -2.930 -1.042 H17 7DJ 48 7DJ H18 H18 H 0 1 N N N 21.200 -1.118 35.479 3.636 -3.067 0.732 H18 7DJ 49 # 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 7DJ O1 C10 SING N N 1 7DJ F1 C16 SING N N 2 7DJ C10 C9 SING N N 3 7DJ C15 C16 DOUB Y N 4 7DJ C15 C14 SING Y N 5 7DJ C16 C17 SING Y N 6 7DJ O2 C9 SING N N 7 7DJ C9 C8 SING N N 8 7DJ C9 C11 SING N N 9 7DJ F2 C14 SING N N 10 7DJ C14 C13 DOUB Y N 11 7DJ C17 F SING N N 12 7DJ C17 C12 DOUB Y N 13 7DJ C8 N4 SING N N 14 7DJ C13 C12 SING Y N 15 7DJ C13 F3 SING N N 16 7DJ C12 N5 SING N N 17 7DJ N4 C7 SING N N 18 7DJ N5 C1 SING N N 19 7DJ O C7 DOUB N N 20 7DJ C7 C6 SING N N 21 7DJ N C1 DOUB Y N 22 7DJ N N1 SING Y N 23 7DJ C1 C SING Y N 24 7DJ C6 N1 SING Y N 25 7DJ C6 C5 DOUB Y N 26 7DJ N1 C2 SING Y N 27 7DJ C C3 DOUB Y N 28 7DJ C5 N3 SING Y N 29 7DJ C2 C3 SING Y N 30 7DJ C2 N3 DOUB Y N 31 7DJ C3 N2 SING N N 32 7DJ N2 C4 SING N N 33 7DJ C15 H1 SING N N 34 7DJ C11 H2 SING N N 35 7DJ C11 H3 SING N N 36 7DJ C11 H4 SING N N 37 7DJ N5 H5 SING N N 38 7DJ N4 H6 SING N N 39 7DJ C8 H7 SING N N 40 7DJ C8 H8 SING N N 41 7DJ O2 H9 SING N N 42 7DJ C10 H10 SING N N 43 7DJ C10 H11 SING N N 44 7DJ O1 H12 SING N N 45 7DJ C5 H13 SING N N 46 7DJ C H14 SING N N 47 7DJ N2 H15 SING N N 48 7DJ C4 H16 SING N N 49 7DJ C4 H17 SING N N 50 7DJ C4 H18 SING N N 51 # 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 7DJ SMILES ACDLabs 12.01 "c1(c(c(F)c(cc1F)F)Nc2cc(c3n(n2)c(cn3)C(NCC(C)(O)CO)=O)NC)F" 7DJ InChI InChI 1.03 "InChI=1S/C18H18F4N6O3/c1-18(31,7-29)6-25-17(30)11-5-24-16-10(23-2)4-12(27-28(11)16)26-15-13(21)8(19)3-9(20)14(15)22/h3-5,23,29,31H,6-7H2,1-2H3,(H,25,30)(H,26,27)/t18-/m1/s1" 7DJ InChIKey InChI 1.03 HNSFAKGAIZARCR-GOSISDBHSA-N 7DJ SMILES_CANONICAL CACTVS 3.385 "CNc1cc(Nc2c(F)c(F)cc(F)c2F)nn3c(cnc13)C(=O)NC[C@@](C)(O)CO" 7DJ SMILES CACTVS 3.385 "CNc1cc(Nc2c(F)c(F)cc(F)c2F)nn3c(cnc13)C(=O)NC[C](C)(O)CO" 7DJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@](CNC(=O)c1cnc2n1nc(cc2NC)Nc3c(c(cc(c3F)F)F)F)(CO)O" 7DJ SMILES "OpenEye OEToolkits" 2.0.6 "CC(CNC(=O)c1cnc2n1nc(cc2NC)Nc3c(c(cc(c3F)F)F)F)(CO)O" # 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 7DJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2R)-2,3-dihydroxy-2-methylpropyl]-8-(methylamino)-6-[(2,3,5,6-tetrafluorophenyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide" 7DJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "8-(methylamino)-~{N}-[(2~{R})-2-methyl-2,3-bis(oxidanyl)propyl]-6-[[2,3,5,6-tetrakis(fluoranyl)phenyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7DJ "Create component" 2016-10-10 RCSB 7DJ "Initial release" 2016-12-28 RCSB #