data_AX0 # _chem_comp.id AX0 _chem_comp.name "N-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-04 _chem_comp.pdbx_modified_date 2019-11-01 _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 440.454 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AX0 _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 6IUP _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 AX0 C13 C1 C 0 1 N N N 33.535 2.016 144.502 4.329 -2.955 0.150 C13 AX0 1 AX0 C17 C2 C 0 1 N N N 36.088 1.234 143.773 4.272 -0.124 0.299 C17 AX0 2 AX0 C20 C3 C 0 1 Y N N 34.785 -0.545 142.262 1.667 -0.445 0.013 C20 AX0 3 AX0 C21 C4 C 0 1 Y N N 35.854 -1.267 141.662 1.150 0.929 0.035 C21 AX0 4 AX0 C24 C5 C 0 1 Y N N 38.775 -3.457 141.891 0.613 4.182 1.457 C24 AX0 5 AX0 C26 C6 C 0 1 Y N N 39.348 -3.565 139.524 -0.662 5.117 -0.355 C26 AX0 6 AX0 C28 C7 C 0 1 Y N N 38.273 -2.741 139.216 -0.568 3.946 -1.054 C28 AX0 7 AX0 C01 C8 C 0 1 N N N 29.859 -7.718 137.592 -7.649 -1.632 1.286 C01 AX0 8 AX0 C02 C9 C 0 1 N N N 29.887 -6.390 137.564 -6.860 -1.778 0.225 C02 AX0 9 AX0 C03 C10 C 0 1 N N N 30.856 -5.625 138.420 -5.404 -1.633 0.366 C03 AX0 10 AX0 C06 C11 C 0 1 Y N N 31.283 -3.385 139.779 -3.215 -1.735 -0.559 C06 AX0 11 AX0 C07 C12 C 0 1 Y N N 32.258 -3.898 140.659 -2.405 -2.549 -1.341 C07 AX0 12 AX0 C08 C13 C 0 1 Y N N 33.003 -3.048 141.441 -1.033 -2.500 -1.197 C08 AX0 13 AX0 C09 C14 C 0 1 Y N N 32.775 -1.670 141.352 -0.463 -1.635 -0.271 C09 AX0 14 AX0 C12 C15 C 0 1 Y N N 33.701 0.951 143.588 3.020 -2.292 0.052 C12 AX0 15 AX0 C19 C16 C 0 1 Y N N 34.942 0.538 143.212 2.997 -0.826 0.129 C19 AX0 16 AX0 C23 C17 C 0 1 Y N N 37.689 -2.603 141.584 0.726 2.984 0.764 C23 AX0 17 AX0 C25 C18 C 0 1 Y N N 39.610 -3.924 140.848 -0.076 5.238 0.897 C25 AX0 18 AX0 C27 C19 C 0 1 N N N 40.237 -4.084 138.471 -1.410 6.284 -0.947 C27 AX0 19 AX0 C29 C20 C 0 1 Y N N 37.418 -2.241 140.293 0.128 2.867 -0.505 C29 AX0 20 AX0 C30 C21 C 0 1 Y N N 36.235 -1.384 140.327 0.421 1.507 -0.957 C30 AX0 21 AX0 C31 C22 C 0 1 N N N 35.579 -0.755 139.135 0.001 0.874 -2.259 C31 AX0 22 AX0 C32 C23 C 0 1 Y N N 31.794 -1.157 140.500 -1.273 -0.821 0.510 C32 AX0 23 AX0 C33 C24 C 0 1 Y N N 31.058 -2.005 139.715 -2.644 -0.870 0.367 C33 AX0 24 AX0 N05 N1 N 0 1 N N N 30.449 -4.273 138.923 -4.605 -1.781 -0.709 N05 AX0 25 AX0 N10 N2 N 0 1 Y N N 33.454 -0.754 142.128 0.929 -1.586 -0.125 N10 AX0 26 AX0 N11 N3 N 0 1 Y N N 32.785 0.135 142.915 1.780 -2.697 -0.098 N11 AX0 27 AX0 N15 N4 N 0 1 N N N 34.642 2.650 145.013 5.432 -2.196 0.310 N15 AX0 28 AX0 N16 N5 N 0 1 N N N 35.904 2.241 144.631 5.383 -0.806 0.380 N16 AX0 29 AX0 N18 N6 N 0 1 N N N 37.414 0.835 143.383 4.299 1.265 0.377 N18 AX0 30 AX0 O04 O1 O 0 1 N N N 31.923 -6.099 138.681 -4.920 -1.379 1.453 O04 AX0 31 AX0 O14 O2 O 0 1 N N N 32.406 2.380 144.826 4.415 -4.169 0.093 O14 AX0 32 AX0 O22 O3 O 0 1 Y N N 36.727 -2.008 142.403 1.321 1.807 1.044 O22 AX0 33 AX0 H1 H1 H 0 1 N N N 38.965 -3.750 142.913 1.064 4.287 2.433 H1 AX0 34 AX0 H2 H2 H 0 1 N N N 38.070 -2.472 138.190 -1.026 3.858 -2.027 H2 AX0 35 AX0 H3 H3 H 0 1 N N N 30.538 -8.259 138.235 -8.719 -1.739 1.183 H3 AX0 36 AX0 H4 H4 H 0 1 N N N 29.158 -8.257 136.972 -7.219 -1.407 2.251 H4 AX0 37 AX0 H5 H5 H 0 1 N N N 29.206 -5.855 136.919 -7.290 -2.004 -0.740 H5 AX0 38 AX0 H6 H6 H 0 1 N N N 32.420 -4.964 140.719 -2.848 -3.221 -2.060 H6 AX0 39 AX0 H7 H7 H 0 1 N N N 33.753 -3.437 142.114 -0.403 -3.133 -1.804 H7 AX0 40 AX0 H8 H8 H 0 1 N N N 40.452 -4.560 141.077 -0.159 6.169 1.438 H8 AX0 41 AX0 H9 H9 H 0 1 N N N 41.068 -3.381 138.313 -0.722 6.899 -1.528 H9 AX0 42 AX0 H10 H10 H 0 1 N N N 40.637 -5.061 138.778 -2.204 5.916 -1.595 H10 AX0 43 AX0 H11 H11 H 0 1 N N N 39.670 -4.198 137.535 -1.843 6.883 -0.145 H11 AX0 44 AX0 H12 H12 H 0 1 N N N 34.809 -1.433 138.739 0.792 1.004 -2.998 H12 AX0 45 AX0 H13 H13 H 0 1 N N N 35.112 0.196 139.433 -0.180 -0.190 -2.104 H13 AX0 46 AX0 H14 H14 H 0 1 N N N 36.335 -0.565 138.358 -0.912 1.350 -2.616 H14 AX0 47 AX0 H15 H15 H 0 1 N N N 31.616 -0.093 140.460 -0.829 -0.149 1.230 H15 AX0 48 AX0 H16 H16 H 0 1 N N N 30.306 -1.610 139.048 -3.274 -0.237 0.974 H16 AX0 49 AX0 H17 H17 H 0 1 N N N 29.543 -3.940 138.662 -4.994 -1.919 -1.587 H17 AX0 50 AX0 H18 H18 H 0 1 N N N 34.534 3.405 145.659 6.294 -2.635 0.378 H18 AX0 51 AX0 H19 H19 H 0 1 N N N 38.210 1.313 143.755 5.130 1.724 0.576 H19 AX0 52 AX0 H20 H20 H 0 1 N N N 37.540 0.080 142.740 3.486 1.774 0.234 H20 AX0 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 AX0 C02 C01 DOUB N N 1 AX0 C02 C03 SING N N 2 AX0 C03 O04 DOUB N N 3 AX0 C03 N05 SING N N 4 AX0 C27 C26 SING N N 5 AX0 N05 C06 SING N N 6 AX0 C31 C30 SING N N 7 AX0 C28 C26 DOUB Y N 8 AX0 C28 C29 SING Y N 9 AX0 C26 C25 SING Y N 10 AX0 C33 C06 DOUB Y N 11 AX0 C33 C32 SING Y N 12 AX0 C06 C07 SING Y N 13 AX0 C29 C30 SING Y N 14 AX0 C29 C23 DOUB Y N 15 AX0 C30 C21 DOUB Y N 16 AX0 C32 C09 DOUB Y N 17 AX0 C07 C08 DOUB Y N 18 AX0 C25 C24 DOUB Y N 19 AX0 C09 C08 SING Y N 20 AX0 C09 N10 SING N N 21 AX0 C23 C24 SING Y N 22 AX0 C23 O22 SING Y N 23 AX0 C21 C20 SING N N 24 AX0 C21 O22 SING Y N 25 AX0 N10 C20 SING Y N 26 AX0 N10 N11 SING Y N 27 AX0 C20 C19 DOUB Y N 28 AX0 N11 C12 DOUB Y N 29 AX0 C19 C12 SING Y N 30 AX0 C19 C17 SING N N 31 AX0 N18 C17 SING N N 32 AX0 C12 C13 SING N N 33 AX0 C17 N16 DOUB N N 34 AX0 C13 O14 DOUB N N 35 AX0 C13 N15 SING N N 36 AX0 N16 N15 SING N N 37 AX0 C24 H1 SING N N 38 AX0 C28 H2 SING N N 39 AX0 C01 H3 SING N N 40 AX0 C01 H4 SING N N 41 AX0 C02 H5 SING N N 42 AX0 C07 H6 SING N N 43 AX0 C08 H7 SING N N 44 AX0 C25 H8 SING N N 45 AX0 C27 H9 SING N N 46 AX0 C27 H10 SING N N 47 AX0 C27 H11 SING N N 48 AX0 C31 H12 SING N N 49 AX0 C31 H13 SING N N 50 AX0 C31 H14 SING N N 51 AX0 C32 H15 SING N N 52 AX0 C33 H16 SING N N 53 AX0 N05 H17 SING N N 54 AX0 N15 H18 SING N N 55 AX0 N18 H19 SING N N 56 AX0 N18 H20 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 AX0 SMILES ACDLabs 12.01 "C4(=O)NN=C(c5c(c2oc1ccc(cc1c2C)C)n(c3ccc(cc3)NC(/C=C)=O)nc45)N" AX0 InChI InChI 1.03 "InChI=1S/C24H20N6O3/c1-4-18(31)26-14-6-8-15(9-7-14)30-21(19-20(29-30)24(32)28-27-23(19)25)22-13(3)16-11-12(2)5-10-17(16)33-22/h4-11H,1H2,2-3H3,(H2,25,27)(H,26,31)(H,28,32)" AX0 InChIKey InChI 1.03 HKMTYQNMRIBAHX-UHFFFAOYSA-N AX0 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccc(NC(=O)C=C)cc5" AX0 SMILES CACTVS 3.385 "Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccc(NC(=O)C=C)cc5" AX0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccc(cc5)NC(=O)C=C)C(=O)NN=C4N)C" AX0 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccc(cc5)NC(=O)C=C)C(=O)NN=C4N)C" # # 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 AX0 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}prop-2-enamide" AX0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxidanylidene-6~{H}-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]prop-2-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AX0 "Create component" 2018-12-04 RCSB AX0 "Initial release" 2019-11-06 RCSB ##