data_J4M # _chem_comp.id J4M _chem_comp.name "N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 F2 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-10 _chem_comp.pdbx_modified_date 2019-04-26 _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 354.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J4M _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 6EDL _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 J4M C5 C1 C 0 1 Y N N 20.305 -9.121 -6.488 0.219 1.946 0.233 C5 J4M 1 J4M C6 C2 C 0 1 Y N N 20.828 -7.926 -5.960 0.590 3.295 0.077 C6 J4M 2 J4M C7 C3 C 0 1 Y N N 22.098 -7.549 -6.266 1.886 3.621 -0.173 C7 J4M 3 J4M C8 C4 C 0 1 Y N N 22.874 -8.365 -7.111 2.848 2.597 -0.272 C8 J4M 4 J4M C10 C5 C 0 1 Y N N 24.394 -9.296 -8.347 4.624 1.373 -0.502 C10 J4M 5 J4M C13 C6 C 0 1 Y N N 22.041 -12.207 -9.131 2.556 -1.825 0.088 C13 J4M 6 J4M C15 C7 C 0 1 N N N 21.399 -14.445 -10.247 2.219 -4.338 0.327 C15 J4M 7 J4M C21 C8 C 0 1 Y N N 18.170 -10.872 -8.030 -2.949 0.057 0.258 C21 J4M 8 J4M C22 C9 C 0 1 Y N N 17.874 -9.700 -8.698 -3.822 1.123 0.368 C22 J4M 9 J4M C24 C10 C 0 1 Y N N 17.518 -10.939 -10.718 -5.603 -0.246 -0.465 C24 J4M 10 J4M C26 C11 C 0 1 Y N N 17.814 -12.115 -10.054 -4.732 -1.316 -0.572 C26 J4M 11 J4M C1 C12 C 0 1 N N N 17.290 -11.211 -5.738 -1.325 -0.191 2.115 C1 J4M 12 J4M C11 C13 C 0 1 Y N N 23.285 -10.118 -8.387 3.573 0.516 -0.255 C11 J4M 13 J4M C12 C14 C 0 1 Y N N 23.147 -11.384 -9.127 3.640 -0.959 -0.166 C12 J4M 14 J4M C14 C15 C 0 1 Y N N 22.330 -13.296 -9.952 3.030 -3.089 0.095 C14 J4M 15 J4M C2 C16 C 0 1 N N S 18.526 -10.846 -6.564 -1.504 0.221 0.653 C2 J4M 16 J4M C23 C17 C 0 1 Y N N 17.547 -9.732 -10.040 -5.147 0.974 0.007 C23 J4M 17 J4M C27 C18 C 0 1 Y N N 18.141 -12.079 -8.709 -3.404 -1.164 -0.209 C27 J4M 18 J4M F25 F1 F 0 1 N N N 17.199 -10.966 -12.031 -6.899 -0.392 -0.818 F25 J4M 19 J4M F28 F2 F 0 1 N N N 18.433 -13.226 -8.054 -2.552 -2.208 -0.313 F28 J4M 20 J4M N16 N1 N 0 1 Y N N 23.540 -13.155 -10.428 4.358 -3.039 -0.144 N16 J4M 21 J4M N17 N2 N 0 1 Y N N 24.087 -11.969 -9.929 4.722 -1.697 -0.310 N17 J4M 22 J4M N19 N3 N 0 1 Y N N 22.332 -9.522 -7.607 2.455 1.294 -0.115 N19 J4M 23 J4M N20 N4 N 0 1 Y N N 21.027 -9.882 -7.274 1.115 0.991 0.146 N20 J4M 24 J4M N4 N5 N 0 1 N N N 19.003 -9.511 -6.177 -1.110 1.623 0.489 N4 J4M 25 J4M N9 N6 N 0 1 Y N N 24.116 -8.252 -7.572 4.155 2.617 -0.504 N9 J4M 26 J4M H1 H1 H 0 1 N N N 20.222 -7.309 -5.313 -0.156 4.072 0.155 H1 J4M 27 J4M H2 H2 H 0 1 N N N 22.507 -6.633 -5.865 2.175 4.655 -0.294 H2 J4M 28 J4M H3 H3 H 0 1 N N N 25.329 -9.471 -8.859 5.652 1.084 -0.663 H3 J4M 29 J4M H4 H4 H 0 1 N N N 21.118 -12.039 -8.595 1.531 -1.529 0.252 H4 J4M 30 J4M H5 H5 H 0 1 N N N 21.551 -15.241 -9.503 1.845 -4.711 -0.626 H5 J4M 31 J4M H6 H6 H 0 1 N N N 20.357 -14.094 -10.200 2.846 -5.097 0.794 H6 J4M 32 J4M H7 H7 H 0 1 N N N 21.609 -14.838 -11.253 1.378 -4.108 0.983 H7 J4M 33 J4M H8 H8 H 0 1 N N N 17.898 -8.758 -8.171 -3.467 2.075 0.737 H8 J4M 34 J4M H9 H9 H 0 1 N N N 17.790 -13.057 -10.582 -5.087 -2.267 -0.940 H9 J4M 35 J4M H10 H10 H 0 1 N N N 17.545 -11.193 -4.668 -1.949 0.439 2.750 H10 J4M 36 J4M H11 H11 H 0 1 N N N 16.489 -10.484 -5.936 -1.618 -1.234 2.237 H11 J4M 37 J4M H12 H12 H 0 1 N N N 16.947 -12.219 -6.017 -0.280 -0.072 2.401 H12 J4M 38 J4M H13 H13 H 0 1 N N N 19.313 -11.590 -6.372 -0.880 -0.408 0.019 H13 J4M 39 J4M H14 H14 H 0 1 N N N 17.314 -8.815 -10.561 -5.828 1.808 0.094 H14 J4M 40 J4M H15 H15 H 0 1 N N N 23.999 -13.792 -11.048 4.956 -3.801 -0.195 H15 J4M 41 J4M H16 H16 H 0 1 N N N 18.392 -8.849 -6.610 -1.775 2.325 0.558 H16 J4M 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 J4M F25 C24 SING N N 1 J4M C24 C26 DOUB Y N 2 J4M C24 C23 SING Y N 3 J4M N16 C14 SING Y N 4 J4M N16 N17 SING Y N 5 J4M C15 C14 SING N N 6 J4M C26 C27 SING Y N 7 J4M C23 C22 DOUB Y N 8 J4M C14 C13 DOUB Y N 9 J4M N17 C12 DOUB Y N 10 J4M C13 C12 SING Y N 11 J4M C12 C11 SING N N 12 J4M C27 F28 SING N N 13 J4M C27 C21 DOUB Y N 14 J4M C22 C21 SING Y N 15 J4M C11 C10 DOUB Y N 16 J4M C11 N19 SING Y N 17 J4M C10 N9 SING Y N 18 J4M C21 C2 SING N N 19 J4M N19 N20 SING Y N 20 J4M N19 C8 SING Y N 21 J4M N9 C8 DOUB Y N 22 J4M N20 C5 DOUB Y N 23 J4M C8 C7 SING Y N 24 J4M C2 N4 SING N N 25 J4M C2 C1 SING N N 26 J4M C5 N4 SING N N 27 J4M C5 C6 SING Y N 28 J4M C7 C6 DOUB Y N 29 J4M C6 H1 SING N N 30 J4M C7 H2 SING N N 31 J4M C10 H3 SING N N 32 J4M C13 H4 SING N N 33 J4M C15 H5 SING N N 34 J4M C15 H6 SING N N 35 J4M C15 H7 SING N N 36 J4M C22 H8 SING N N 37 J4M C26 H9 SING N N 38 J4M C1 H10 SING N N 39 J4M C1 H11 SING N N 40 J4M C1 H12 SING N N 41 J4M C2 H13 SING N N 42 J4M C23 H14 SING N N 43 J4M N16 H15 SING N N 44 J4M N4 H16 SING N N 45 # # 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 J4M SMILES ACDLabs 12.01 "c4(NC(c1ccc(cc1F)F)C)ccc2n(c(cn2)c3cc(C)nn3)n4" J4M InChI InChI 1.03 "InChI=1S/C18H16F2N6/c1-10-7-15(24-23-10)16-9-21-18-6-5-17(25-26(16)18)22-11(2)13-4-3-12(19)8-14(13)20/h3-9,11H,1-2H3,(H,22,25)(H,23,24)/t11-/m0/s1" J4M InChIKey InChI 1.03 SMKJDFHRUWJNRS-NSHDSACASA-N J4M SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4ccc(F)cc4F" J4M SMILES CACTVS 3.385 "C[CH](Nc1ccc2ncc(n2n1)c3cc(C)[nH]n3)c4ccc(F)cc4F" J4M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(n[nH]1)c2cnc3n2nc(cc3)N[C@@H](C)c4ccc(cc4F)F" J4M SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(n[nH]1)c2cnc3n2nc(cc3)NC(C)c4ccc(cc4F)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 J4M "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine" J4M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{S})-1-[2,4-bis(fluoranyl)phenyl]ethyl]-3-(5-methyl-1~{H}-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-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 J4M "Create component" 2018-08-10 RCSB J4M "Initial release" 2019-05-01 RCSB ##