data_AXU # _chem_comp.id AXU _chem_comp.name "4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~{H}-pyrazolo[3,4-d]pyridazin-7-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-05 _chem_comp.pdbx_modified_date 2019-10-18 _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 371.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AXU _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 6ITJ _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 AXU C10 C1 C 0 1 N N N 405.729 0.223 83.589 -2.108 -2.452 -0.118 C10 AXU 1 AXU N12 N1 N 0 1 N N N 405.971 -0.705 84.539 -3.288 -3.008 -0.180 N12 AXU 2 AXU C20 C2 C 0 1 Y N N 407.328 5.499 82.387 0.334 2.435 1.077 C20 AXU 3 AXU C21 C3 C 0 1 Y N N 407.824 6.602 81.717 1.048 3.614 1.166 C21 AXU 4 AXU C22 C4 C 0 1 Y N N 409.029 6.533 81.030 0.662 4.715 0.423 C22 AXU 5 AXU C24 C5 C 0 1 Y N N 409.268 4.250 81.676 -1.153 3.462 -0.508 C24 AXU 6 AXU C26 C6 C 0 1 N N N 407.018 2.689 79.360 1.168 1.099 -1.883 C26 AXU 7 AXU C28 C7 C 0 1 Y N N 403.863 3.375 78.484 3.998 -0.385 -0.880 C28 AXU 8 AXU C01 C8 C 0 1 N N N 401.809 3.897 77.064 6.411 -0.984 -0.806 C01 AXU 9 AXU C02 C9 C 0 1 Y N N 402.485 3.646 78.395 5.000 -1.106 -0.292 C02 AXU 10 AXU C03 C10 C 0 1 Y N N 401.679 3.685 79.530 4.726 -1.948 0.777 C03 AXU 11 AXU C04 C11 C 0 1 Y N N 402.245 3.452 80.776 3.441 -2.074 1.263 C04 AXU 12 AXU C05 C12 C 0 1 Y N N 403.628 3.185 80.872 2.408 -1.352 0.681 C05 AXU 13 AXU C07 C13 C 0 1 Y N N 405.693 2.713 81.607 0.488 -0.414 0.075 C07 AXU 14 AXU C08 C14 C 0 1 Y N N 406.638 2.443 82.594 -0.945 -0.089 0.067 C08 AXU 15 AXU C09 C15 C 0 1 Y N N 406.581 1.341 83.470 -1.994 -0.995 -0.016 C09 AXU 16 AXU C14 C16 C 0 1 N N N 407.863 0.479 85.300 -4.504 -0.937 -0.064 C14 AXU 17 AXU C16 C17 C 0 1 Y N N 407.649 1.464 84.317 -3.231 -0.205 0.012 C16 AXU 18 AXU C19 C18 C 0 1 Y N N 408.066 4.329 82.368 -0.769 2.355 0.237 C19 AXU 19 AXU C23 C19 C 0 1 Y N N 409.760 5.351 81.004 -0.439 4.640 -0.410 C23 AXU 20 AXU C25 C20 C 0 1 Y N N 405.772 2.834 80.215 1.412 0.106 -0.775 C25 AXU 21 AXU C27 C21 C 0 1 Y N N 404.449 3.137 79.761 2.691 -0.499 -0.402 C27 AXU 22 AXU N11 N2 N 0 1 N N N 404.637 0.073 82.700 -0.963 -3.241 -0.142 N11 AXU 23 AXU N13 N3 N 0 1 N N N 407.031 -0.579 85.371 -4.476 -2.282 -0.155 N13 AXU 24 AXU N17 N4 N 0 1 Y N N 408.311 2.614 83.994 -2.888 1.060 0.105 N17 AXU 25 AXU N18 N5 N 0 1 Y N N 407.666 3.210 82.974 -1.492 1.160 0.140 N18 AXU 26 AXU O06 O1 O 0 1 Y N N 404.402 2.919 81.972 1.085 -1.269 0.929 O06 AXU 27 AXU O15 O2 O 0 1 N N N 408.821 0.583 86.049 -5.565 -0.339 -0.046 O15 AXU 28 AXU H1 H1 H 0 1 N N N 406.386 5.550 82.913 0.635 1.576 1.658 H1 AXU 29 AXU H2 H2 H 0 1 N N N 407.268 7.528 81.728 1.908 3.676 1.816 H2 AXU 30 AXU H3 H3 H 0 1 N N N 409.401 7.405 80.512 1.222 5.636 0.494 H3 AXU 31 AXU H4 H4 H 0 1 N N N 409.821 3.322 81.664 -2.010 3.403 -1.163 H4 AXU 32 AXU H5 H5 H 0 1 N N N 407.509 3.668 79.258 1.360 2.107 -1.516 H5 AXU 33 AXU H6 H6 H 0 1 N N N 407.710 1.980 79.838 1.836 0.883 -2.717 H6 AXU 34 AXU H7 H7 H 0 1 N N N 406.738 2.314 78.365 0.133 1.024 -2.216 H7 AXU 35 AXU H8 H8 H 0 1 N N N 404.471 3.348 77.592 4.217 0.272 -1.708 H8 AXU 36 AXU H9 H9 H 0 1 N N N 401.456 2.943 76.646 6.923 -0.181 -0.276 H9 AXU 37 AXU H10 H10 H 0 1 N N N 400.953 4.573 77.209 6.940 -1.923 -0.642 H10 AXU 38 AXU H11 H11 H 0 1 N N N 402.527 4.358 76.370 6.391 -0.760 -1.873 H11 AXU 39 AXU H12 H12 H 0 1 N N N 400.623 3.895 79.442 5.527 -2.510 1.232 H12 AXU 40 AXU H13 H13 H 0 1 N N N 401.632 3.475 81.665 3.240 -2.733 2.094 H13 AXU 41 AXU H14 H14 H 0 1 N N N 410.696 5.295 80.468 -0.738 5.502 -0.988 H14 AXU 42 AXU H15 H15 H 0 1 N N N 404.039 -0.725 82.773 -1.039 -4.208 -0.107 H15 AXU 43 AXU H16 H16 H 0 1 N N N 404.464 0.765 81.999 -0.088 -2.826 -0.194 H16 AXU 44 AXU H17 H17 H 0 1 N N N 407.201 -1.288 86.055 -5.317 -2.763 -0.205 H17 AXU 45 # # 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 AXU C01 C02 SING N N 1 AXU C02 C28 DOUB Y N 2 AXU C02 C03 SING Y N 3 AXU C28 C27 SING Y N 4 AXU C26 C25 SING N N 5 AXU C03 C04 DOUB Y N 6 AXU C27 C25 SING Y N 7 AXU C27 C05 DOUB Y N 8 AXU C25 C07 DOUB Y N 9 AXU C04 C05 SING Y N 10 AXU C05 O06 SING Y N 11 AXU C23 C22 DOUB Y N 12 AXU C23 C24 SING Y N 13 AXU C22 C21 SING Y N 14 AXU C07 O06 SING Y N 15 AXU C07 C08 SING N N 16 AXU C24 C19 DOUB Y N 17 AXU C21 C20 DOUB Y N 18 AXU C19 C20 SING Y N 19 AXU C19 N18 SING N N 20 AXU C08 N18 SING Y N 21 AXU C08 C09 DOUB Y N 22 AXU N11 C10 SING N N 23 AXU N18 N17 SING Y N 24 AXU C09 C10 SING N N 25 AXU C09 C16 SING Y N 26 AXU C10 N12 DOUB N N 27 AXU N17 C16 DOUB Y N 28 AXU C16 C14 SING N N 29 AXU N12 N13 SING N N 30 AXU C14 N13 SING N N 31 AXU C14 O15 DOUB N N 32 AXU C20 H1 SING N N 33 AXU C21 H2 SING N N 34 AXU C22 H3 SING N N 35 AXU C24 H4 SING N N 36 AXU C26 H5 SING N N 37 AXU C26 H6 SING N N 38 AXU C26 H7 SING N N 39 AXU C28 H8 SING N N 40 AXU C01 H9 SING N N 41 AXU C01 H10 SING N N 42 AXU C01 H11 SING N N 43 AXU C03 H12 SING N N 44 AXU C04 H13 SING N N 45 AXU C23 H14 SING N N 46 AXU N11 H15 SING N N 47 AXU N11 H16 SING N N 48 AXU N13 H17 SING N N 49 # # 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 AXU InChI InChI 1.03 "InChI=1S/C21H17N5O2/c1-11-8-9-15-14(10-11)12(2)19(28-15)18-16-17(21(27)24-23-20(16)22)25-26(18)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,22,23)(H,24,27)" AXU InChIKey InChI 1.03 PTWNXRVSEAJTJH-UHFFFAOYSA-N AXU SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccccc5" AXU SMILES CACTVS 3.385 "Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccccc5" AXU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccccc5)C(=O)NN=C4N)C" AXU SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccccc5)C(=O)NN=C4N)C" # _pdbx_chem_comp_identifier.comp_id AXU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~{H}-pyrazolo[3,4-d]pyridazin-7-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AXU "Create component" 2018-12-05 RCSB AXU "Initial release" 2019-10-23 RCSB ##