data_F29 # _chem_comp.id F29 _chem_comp.name "1-ALLYL-5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H17 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms FR296110 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-11 _chem_comp.pdbx_modified_date 2021-03-01 _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 367.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F29 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1WZY _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 F29 C1 C1 C 0 1 Y N N 2.045 9.476 41.254 -4.926 -2.781 0.370 C1 F29 1 F29 C2 C2 C 0 1 Y N N 2.266 9.037 42.621 -5.000 -1.451 0.152 C2 F29 2 F29 N3 N3 N 0 1 Y N N 3.581 8.817 43.088 -3.868 -0.692 0.081 N3 F29 3 F29 C4 C4 C 0 1 Y N N 4.763 9.015 42.342 -2.638 -1.278 0.232 C4 F29 4 F29 C5 C5 C 0 1 Y N N 4.568 9.405 40.941 -2.540 -2.660 0.460 C5 F29 5 F29 C6 C6 C 0 1 Y N N 3.226 9.645 40.413 -3.678 -3.406 0.528 C6 F29 6 F29 N7 N7 N 0 1 Y N N 3.923 8.307 44.418 -3.670 0.678 -0.130 N7 F29 7 F29 C8 C8 C 0 1 Y N N 5.335 8.257 44.464 -2.376 0.939 -0.107 C8 F29 8 F29 C9 C9 C 0 1 Y N N 5.908 8.720 43.203 -1.680 -0.264 0.113 C9 F29 9 F29 C10 C10 C 0 1 Y N N 7.317 8.915 42.850 -0.212 -0.426 0.206 C10 F29 10 F29 C11 C11 C 0 1 Y N N 5.907 7.774 45.716 -1.759 2.275 -0.291 C11 F29 11 F29 C12 C12 C 0 1 Y N N 5.173 6.799 46.525 -0.616 2.416 -1.076 C12 F29 12 F29 C13 C13 C 0 1 Y N N 5.682 6.258 47.776 -0.046 3.662 -1.244 C13 F29 13 F29 C14 C14 C 0 1 Y N N 6.988 6.652 48.268 -0.607 4.769 -0.635 C14 F29 14 F29 C15 C15 C 0 1 Y N N 7.745 7.622 47.500 -1.742 4.636 0.145 C15 F29 15 F29 C16 C16 C 0 1 Y N N 7.201 8.175 46.273 -2.323 3.396 0.316 C16 F29 16 F29 C22 C22 C 0 1 Y N N 8.329 7.869 43.001 0.424 -1.448 -0.499 C22 F29 17 F29 C23 C23 C 0 1 Y N N 9.743 8.031 42.679 1.811 -1.547 -0.375 C23 F29 18 F29 C24 C24 C 0 1 Y N N 10.330 9.246 42.147 2.480 -0.622 0.458 C24 F29 19 F29 N25 N25 N 0 1 Y N N 9.408 10.315 42.001 1.779 0.312 1.086 N25 F29 20 F29 N26 N26 N 0 1 Y N N 7.858 10.135 42.352 0.503 0.403 0.964 N26 F29 21 F29 C27 C27 C 0 1 Y N N 10.743 6.995 42.632 2.836 -2.439 -0.912 C27 F29 22 F29 N28 N28 N 0 1 Y N N 11.893 7.555 42.039 3.988 -2.048 -0.432 N28 F29 23 F29 N29 N29 N 0 1 Y N N 11.646 8.979 41.693 3.809 -0.943 0.407 N29 F29 24 F29 N30 N30 N 0 1 N N N 10.593 5.630 42.960 2.626 -3.510 -1.784 N30 F29 25 F29 C3 C3 C 0 1 N N N 12.511 9.613 40.763 4.879 -0.239 1.120 C3 F29 26 F29 C7 C7 C 0 1 N N N 12.224 9.383 39.359 5.412 0.872 0.253 C7 F29 27 F29 C17 C17 C 0 1 N N N 11.281 8.413 38.826 5.441 2.101 0.707 C17 F29 28 F29 H1 H1 H 0 1 N N N 1.029 9.672 40.873 -5.831 -3.368 0.423 H1 F29 29 F29 H2 H2 H 0 1 N N N 1.424 8.869 43.314 -5.966 -0.983 0.032 H2 F29 30 F29 H5 H5 H 0 1 N N N 5.441 9.519 40.277 -1.574 -3.127 0.579 H5 F29 31 F29 H6 H6 H 0 1 N N N 3.103 9.959 39.363 -3.622 -4.471 0.702 H6 F29 32 F29 H12 H12 H 0 1 N N N 4.186 6.454 46.174 -0.176 1.551 -1.551 H12 F29 33 F29 H13 H13 H 0 1 N N N 5.073 5.544 48.356 0.840 3.772 -1.852 H13 F29 34 F29 H14 H14 H 0 1 N N N 7.394 6.226 49.201 -0.158 5.742 -0.769 H14 F29 35 F29 H15 H15 H 0 1 N N N 8.741 7.941 47.851 -2.175 5.504 0.619 H15 F29 36 F29 H16 H16 H 0 1 N N N 7.798 8.934 45.740 -3.209 3.293 0.925 H16 F29 37 F29 H22 H22 H 0 1 N N N 8.002 6.888 43.385 -0.134 -2.133 -1.120 H22 F29 38 F29 H301 1H30 H 0 0 N N N 9.817 5.292 42.391 3.377 -4.042 -2.089 H301 F29 39 F29 H302 2H30 H 0 0 N N N 11.301 4.897 42.927 1.727 -3.723 -2.082 H302 F29 40 F29 H31 1H3 H 0 1 N N N 13.568 9.335 40.982 4.484 0.179 2.045 H31 F29 41 F29 H32 2H3 H 0 1 N N N 12.544 10.709 40.966 5.683 -0.938 1.350 H32 F29 42 F29 H7 H7 H 0 1 N N N 12.773 10.002 38.630 5.771 0.656 -0.742 H7 F29 43 F29 H171 1H17 H 0 0 N N N 11.063 8.238 37.759 5.082 2.317 1.703 H171 F29 44 F29 H172 2H17 H 0 0 N N N 10.732 7.794 39.555 5.823 2.897 0.086 H172 F29 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 F29 C1 C2 DOUB Y N 1 F29 C1 C6 SING Y N 2 F29 C1 H1 SING N N 3 F29 C2 N3 SING Y N 4 F29 C2 H2 SING N N 5 F29 N3 C4 SING Y N 6 F29 N3 N7 SING Y N 7 F29 C4 C5 SING Y N 8 F29 C4 C9 DOUB Y N 9 F29 C5 C6 DOUB Y N 10 F29 C5 H5 SING N N 11 F29 C6 H6 SING N N 12 F29 N7 C8 DOUB Y N 13 F29 C8 C9 SING Y N 14 F29 C8 C11 SING Y N 15 F29 C9 C10 SING Y N 16 F29 C10 C22 SING Y N 17 F29 C10 N26 DOUB Y N 18 F29 C11 C12 DOUB Y N 19 F29 C11 C16 SING Y N 20 F29 C12 C13 SING Y N 21 F29 C12 H12 SING N N 22 F29 C13 C14 DOUB Y N 23 F29 C13 H13 SING N N 24 F29 C14 C15 SING Y N 25 F29 C14 H14 SING N N 26 F29 C15 C16 DOUB Y N 27 F29 C15 H15 SING N N 28 F29 C16 H16 SING N N 29 F29 C22 C23 DOUB Y N 30 F29 C22 H22 SING N N 31 F29 C23 C24 SING Y N 32 F29 C23 C27 SING Y N 33 F29 C24 N25 DOUB Y N 34 F29 C24 N29 SING Y N 35 F29 N25 N26 SING Y N 36 F29 C27 N28 DOUB Y N 37 F29 C27 N30 SING N N 38 F29 N28 N29 SING Y N 39 F29 N29 C3 SING N N 40 F29 N30 H301 SING N N 41 F29 N30 H302 SING N N 42 F29 C3 C7 SING N N 43 F29 C3 H31 SING N N 44 F29 C3 H32 SING N N 45 F29 C7 C17 DOUB N N 46 F29 C7 H7 SING N N 47 F29 C17 H171 SING N N 48 F29 C17 H172 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 F29 SMILES ACDLabs 10.04 "n1nc5c(cc1c3c4ccccn4nc3c2ccccc2)c(nn5C\C=C)N" F29 SMILES_CANONICAL CACTVS 3.341 "Nc1nn(CC=C)c2nnc(cc12)c3c4ccccn4nc3c5ccccc5" F29 SMILES CACTVS 3.341 "Nc1nn(CC=C)c2nnc(cc12)c3c4ccccn4nc3c5ccccc5" F29 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)N" F29 SMILES "OpenEye OEToolkits" 1.5.0 "C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)N" F29 InChI InChI 1.03 "InChI=1S/C21H17N7/c1-2-11-28-21-15(20(22)26-28)13-16(23-24-21)18-17-10-6-7-12-27(17)25-19(18)14-8-4-3-5-9-14/h2-10,12-13H,1,11H2,(H2,22,26)" F29 InChIKey InChI 1.03 WHPQRPGHYADIAQ-UHFFFAOYSA-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 F29 "SYSTEMATIC NAME" ACDLabs 10.04 "5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1-prop-2-en-1-yl-1H-pyrazolo[3,4-c]pyridazin-3-amine" F29 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1-prop-2-enyl-pyrazolo[5,4-c]pyridazin-3-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 F29 "Create component" 2005-03-11 RCSB F29 "Modify aromatic_flag" 2011-06-04 RCSB F29 "Modify descriptor" 2011-06-04 RCSB F29 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id F29 _pdbx_chem_comp_synonyms.name FR296110 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##