data_A1CKP # _chem_comp.id A1CKP _chem_comp.name "(7P,8S)-7-{(5M)-5-[1-(oxan-4-yl)-1H-1,2,3-triazol-4-yl]-4-[(propan-2-yl)amino]pyridin-2-yl}pyrrolo[1,2-b]pyridazine-3-carbonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2025-07-28 _chem_comp.pdbx_modified_date 2026-01-23 _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 428.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1CKP _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 9PSS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1CKP C10 C1 C 0 1 Y N N N N N 14.521 16.613 9.560 5.110 -1.912 0.040 C10 A1CKP 1 A1CKP C13 C2 C 0 1 Y N N N N N 13.982 16.056 11.781 6.639 -0.060 0.122 C13 A1CKP 2 A1CKP C20 C3 C 0 1 N N N N N N 20.419 15.091 12.429 1.538 3.294 -1.375 C20 A1CKP 3 A1CKP C21 C4 C 0 1 N N N N N N 21.773 17.208 12.529 0.607 4.379 0.674 C21 A1CKP 4 A1CKP C22 C5 C 0 1 Y N N N N N 22.169 16.452 7.689 -2.390 0.386 -0.073 C22 A1CKP 5 A1CKP C26 C6 C 0 1 Y N N N N N 22.724 16.958 6.536 -3.537 -0.353 -0.120 C26 A1CKP 6 A1CKP C28 C7 C 0 1 N N N N N N 26.213 16.006 5.854 -6.493 -0.061 1.241 C28 A1CKP 7 A1CKP C01 C8 C 0 1 Y N N N N N 20.769 16.437 8.042 -0.999 -0.128 -0.049 C01 A1CKP 8 A1CKP C02 C9 C 0 1 Y N N N N N 19.794 16.580 7.078 -0.753 -1.497 -0.070 C02 A1CKP 9 A1CKP C04 C10 C 0 1 Y N N N N N 18.047 16.469 8.587 1.536 -1.153 -0.020 C04 A1CKP 10 A1CKP C05 C11 C 0 1 Y N N N N N 18.930 16.316 9.645 1.373 0.233 0.003 C05 A1CKP 11 A1CKP C06 C12 C 0 1 Y N N N N N 20.317 16.294 9.375 0.090 0.763 -0.012 C06 A1CKP 12 A1CKP C07 C13 C 0 1 Y N N N N N 16.596 16.563 8.711 2.893 -1.728 -0.004 C07 A1CKP 13 A1CKP C08 C14 C 0 1 Y N N N N N 15.720 16.990 7.732 3.200 -3.078 -0.023 C08 A1CKP 14 A1CKP C09 C15 C 0 1 Y N N N N N 14.408 17.012 8.250 4.581 -3.200 0.001 C09 A1CKP 15 A1CKP C12 C16 C 0 1 Y N N N N N 13.575 16.463 10.581 6.426 -1.433 0.082 C12 A1CKP 16 A1CKP C14 C17 C 0 1 Y N N N N N 15.434 15.814 11.959 5.530 0.819 0.119 C14 A1CKP 17 A1CKP C16 C18 C 0 1 N N N N N N 13.064 15.879 12.845 7.972 0.461 0.164 C16 A1CKP 18 A1CKP C19 C19 C 0 1 N N N N N N 20.689 16.441 11.773 1.033 3.050 0.049 C19 A1CKP 19 A1CKP C27 C20 C 0 1 N N N N N N 25.160 17.105 5.830 -5.982 0.206 -0.178 C27 A1CKP 20 A1CKP C29 C21 C 0 1 N N N N N N 27.422 16.430 5.038 -7.963 -0.482 1.175 C29 A1CKP 21 A1CKP C31 C22 C 0 1 N N N N N N 26.973 18.701 5.266 -7.670 -1.434 -1.007 C31 A1CKP 22 A1CKP C32 C23 C 0 1 N N N N N N 25.815 18.432 6.221 -6.188 -1.051 -1.028 C32 A1CKP 23 A1CKP N03 N1 N 0 1 Y N N N N N 18.466 16.619 7.317 0.479 -1.962 -0.055 N03 A1CKP 24 A1CKP N11 N2 N 0 1 Y N N N N N 15.845 16.357 9.855 4.059 -1.018 0.040 N11 A1CKP 25 A1CKP N15 N3 N 0 1 Y N N N N N 16.348 15.965 11.078 4.313 0.359 0.080 N15 A1CKP 26 A1CKP N17 N4 N 0 1 N N N N N N 12.285 15.740 13.680 9.029 0.875 0.198 N17 A1CKP 27 A1CKP N18 N5 N 0 1 N N N N N N 21.194 16.144 10.431 -0.114 2.139 0.009 N18 A1CKP 28 A1CKP N23 N6 N 0 1 Y N N N N N 23.185 16.026 8.501 -2.775 1.675 -0.057 N23 A1CKP 29 A1CKP N24 N7 N 0 1 Y N N N N N 24.339 16.233 7.871 -4.060 1.724 -0.093 N24 A1CKP 30 A1CKP N25 N8 N 0 1 Y N N N N N 24.062 16.788 6.709 -4.555 0.537 -0.131 N25 A1CKP 31 A1CKP O30 O1 O 0 1 N N N N N N 27.915 17.670 5.527 -8.089 -1.638 0.344 O30 A1CKP 32 A1CKP H201 H1 H 0 0 N N N N N N 20.035 15.248 13.448 2.392 3.972 -1.345 H201 A1CKP 33 A1CKP H202 H2 H 0 0 N N N N N N 19.674 14.538 11.837 1.841 2.347 -1.821 H202 A1CKP 34 A1CKP H203 H3 H 0 0 N N N N N N 21.353 14.512 12.475 0.742 3.739 -1.972 H203 A1CKP 35 A1CKP H211 H4 H 0 0 N N N N N N 21.417 17.444 13.543 -0.189 4.824 0.077 H211 A1CKP 36 A1CKP H212 H5 H 0 0 N N N N N N 22.681 16.591 12.594 0.247 4.205 1.688 H212 A1CKP 37 A1CKP H213 H6 H 0 0 N N N N N N 22.002 18.142 11.995 1.461 5.057 0.703 H213 A1CKP 38 A1CKP H261 H7 H 0 0 N N N N N N 22.214 17.391 5.688 -3.615 -1.430 -0.145 H261 A1CKP 39 A1CKP H281 H8 H 0 0 N N N N N N 26.522 15.819 6.893 -5.905 -0.858 1.696 H281 A1CKP 40 A1CKP H282 H9 H 0 0 N N N N N N 25.789 15.085 5.426 -6.400 0.846 1.839 H282 A1CKP 41 A1CKP H021 H10 H 0 0 N N N N N N 20.118 16.668 6.051 -1.583 -2.187 -0.099 H021 A1CKP 42 A1CKP H051 H11 H 0 0 N N N N N N 18.565 16.216 10.656 2.234 0.885 0.032 H051 A1CKP 43 A1CKP H081 H12 H 0 0 N N N N N N 15.997 17.265 6.725 2.490 -3.892 -0.052 H081 A1CKP 44 A1CKP H091 H13 H 0 0 N N N N N N 13.504 17.285 7.726 5.142 -4.122 -0.009 H091 A1CKP 45 A1CKP H121 H14 H 0 0 N N N N N N 12.532 16.674 10.398 7.261 -2.118 0.083 H121 A1CKP 46 A1CKP H141 H15 H 0 0 N N N N N N 15.752 15.475 12.934 5.696 1.886 0.148 H141 A1CKP 47 A1CKP H191 H16 H 0 0 N N N N N N 19.764 17.035 11.727 1.829 2.605 0.646 H191 A1CKP 48 A1CKP H271 H17 H 0 0 N N N N N N 24.785 17.199 4.800 -6.536 1.037 -0.615 H271 A1CKP 49 A1CKP H291 H18 H 0 0 N N N N N N 28.208 15.665 5.122 -8.320 -0.715 2.178 H291 A1CKP 50 A1CKP H292 H19 H 0 0 N N N N N N 27.131 16.542 3.983 -8.556 0.331 0.757 H292 A1CKP 51 A1CKP H311 H20 H 0 0 N N N N N N 27.416 19.688 5.464 -8.259 -0.633 -1.453 H311 A1CKP 52 A1CKP H312 H21 H 0 0 N N N N N N 26.631 18.656 4.222 -7.816 -2.353 -1.576 H312 A1CKP 53 A1CKP H321 H22 H 0 0 N N N N N N 25.078 19.245 6.148 -5.878 -0.852 -2.054 H321 A1CKP 54 A1CKP H322 H23 H 0 0 N N N N N N 26.192 18.370 7.253 -5.594 -1.869 -0.619 H322 A1CKP 55 A1CKP H181 H24 H 0 0 N N N N N N 21.504 15.193 10.431 -1.016 2.496 -0.002 H181 A1CKP 56 # 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 A1CKP C01 C02 DOUB Y N 1 A1CKP C01 C06 SING Y N 2 A1CKP C01 C22 SING N N 3 A1CKP C02 N03 SING Y N 4 A1CKP N03 C04 DOUB Y N 5 A1CKP C04 C05 SING Y N 6 A1CKP C04 C07 SING N N 7 A1CKP C05 C06 DOUB Y N 8 A1CKP C06 N18 SING N N 9 A1CKP C07 C08 DOUB Y N 10 A1CKP C07 N11 SING Y N 11 A1CKP C08 C09 SING Y N 12 A1CKP C09 C10 DOUB Y N 13 A1CKP C10 N11 SING Y N 14 A1CKP C10 C12 SING Y N 15 A1CKP N11 N15 SING Y N 16 A1CKP C12 C13 DOUB Y N 17 A1CKP C13 C14 SING Y N 18 A1CKP C13 C16 SING N N 19 A1CKP C14 N15 DOUB Y N 20 A1CKP C16 N17 TRIP N N 21 A1CKP N18 C19 SING N N 22 A1CKP C19 C20 SING N N 23 A1CKP C19 C21 SING N N 24 A1CKP C22 N23 SING Y N 25 A1CKP C22 C26 DOUB Y N 26 A1CKP N23 N24 DOUB Y N 27 A1CKP N24 N25 SING Y N 28 A1CKP N25 C26 SING Y N 29 A1CKP N25 C27 SING N N 30 A1CKP C27 C28 SING N N 31 A1CKP C27 C32 SING N N 32 A1CKP C28 C29 SING N N 33 A1CKP C29 O30 SING N N 34 A1CKP O30 C31 SING N N 35 A1CKP C31 C32 SING N N 36 A1CKP C20 H201 SING N N 37 A1CKP C20 H202 SING N N 38 A1CKP C20 H203 SING N N 39 A1CKP C21 H211 SING N N 40 A1CKP C21 H212 SING N N 41 A1CKP C21 H213 SING N N 42 A1CKP C26 H261 SING N N 43 A1CKP C28 H281 SING N N 44 A1CKP C28 H282 SING N N 45 A1CKP C02 H021 SING N N 46 A1CKP C05 H051 SING N N 47 A1CKP C08 H081 SING N N 48 A1CKP C09 H091 SING N N 49 A1CKP C12 H121 SING N N 50 A1CKP C14 H141 SING N N 51 A1CKP C19 H191 SING N N 52 A1CKP C27 H271 SING N N 53 A1CKP C29 H291 SING N N 54 A1CKP C29 H292 SING N N 55 A1CKP C31 H311 SING N N 56 A1CKP C31 H312 SING N N 57 A1CKP C32 H321 SING N N 58 A1CKP C32 H322 SING N N 59 A1CKP N18 H181 SING N N 60 # 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 A1CKP SMILES ACDLabs 14.52 "CC(C)Nc1cc(ncc1c1nnn(c1)C1CCOCC1)c1ccc2cc(C#N)cnn21" A1CKP InChI InChI 1.06 "InChI=1S/C23H24N8O/c1-15(2)27-20-10-21(23-4-3-18-9-16(11-24)12-26-31(18)23)25-13-19(20)22-14-30(29-28-22)17-5-7-32-8-6-17/h3-4,9-10,12-15,17H,5-8H2,1-2H3,(H,25,27)" A1CKP InChIKey InChI 1.06 RHQVHRVEDCPJPR-UHFFFAOYSA-N A1CKP SMILES_CANONICAL CACTVS 3.385 "CC(C)Nc1cc(ncc1c2cn(nn2)C3CCOCC3)c4ccc5cc(cnn45)C#N" A1CKP SMILES CACTVS 3.385 "CC(C)Nc1cc(ncc1c2cn(nn2)C3CCOCC3)c4ccc5cc(cnn45)C#N" A1CKP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)Nc1cc(ncc1c2cn(nn2)C3CCOCC3)c4ccc5n4ncc(c5)C#N" A1CKP SMILES "OpenEye OEToolkits" 3.1.0.0 "CC(C)Nc1cc(ncc1c2cn(nn2)C3CCOCC3)c4ccc5n4ncc(c5)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 A1CKP "SYSTEMATIC NAME" ACDLabs 14.52 "(7P,8S)-7-{(5M)-5-[1-(oxan-4-yl)-1H-1,2,3-triazol-4-yl]-4-[(propan-2-yl)amino]pyridin-2-yl}pyrrolo[1,2-b]pyridazine-3-carbonitrile" A1CKP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "7-[5-[1-(oxan-4-yl)-1,2,3-triazol-4-yl]-4-(propan-2-ylamino)pyridin-2-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1CKP "Create component" 2025-07-28 RCSB A1CKP "Initial release" 2026-01-28 RCSB #