data_FYV # _chem_comp.id FYV _chem_comp.name "3-(pyridin-4-yl)imidazo[1,2-b]pyridazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-26 _chem_comp.pdbx_modified_date 2018-05-04 _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 196.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FYV _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 6CJW _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 FYV C14 C1 C 0 1 Y N N 42.320 -35.719 -1.557 3.780 -0.622 -0.079 C14 FYV 1 FYV C15 C2 C 0 1 Y N N 43.562 -35.186 -1.238 2.497 -1.124 -0.074 C15 FYV 2 FYV N13 N1 N 0 1 Y N N 41.228 -35.361 -0.854 4.000 0.678 -0.007 N13 FYV 3 FYV C12 C3 C 0 1 Y N N 41.277 -34.486 0.173 3.014 1.552 0.072 C12 FYV 4 FYV C11 C4 C 0 1 Y N N 42.486 -33.906 0.534 1.700 1.138 0.083 C11 FYV 5 FYV C10 C5 C 0 1 Y N N 43.641 -34.269 -0.183 1.419 -0.233 0.008 C10 FYV 6 FYV C9 C6 C 0 1 Y N N 44.973 -33.675 0.146 0.027 -0.724 0.017 C9 FYV 7 FYV N5 N2 N 0 1 Y N N 45.111 -33.110 1.353 -1.111 0.041 -0.003 N5 FYV 8 FYV N4 N3 N 0 1 Y N N 44.154 -32.999 2.379 -1.329 1.422 -0.034 N4 FYV 9 FYV C3 C7 C 0 1 Y N N 44.506 -32.388 3.521 -2.544 1.904 -0.047 C3 FYV 10 FYV C2 C8 C 0 1 Y N N 45.799 -31.874 3.673 -3.655 1.052 -0.030 C2 FYV 11 FYV C8 C9 C 0 1 Y N N 46.158 -33.560 -0.574 -0.381 -2.041 0.040 C8 FYV 12 FYV N7 N4 N 0 1 Y N N 47.008 -32.908 0.261 -1.709 -2.066 0.041 N7 FYV 13 FYV C6 C10 C 0 1 Y N N 46.362 -32.641 1.446 -2.175 -0.822 0.015 C6 FYV 14 FYV C1 C11 C 0 1 Y N N 46.733 -31.999 2.636 -3.481 -0.299 0.001 C1 FYV 15 FYV H1 H1 H 0 1 N N N 42.229 -36.423 -2.371 4.618 -1.301 -0.137 H1 FYV 16 FYV H2 H2 H 0 1 N N N 44.445 -35.472 -1.790 2.325 -2.189 -0.133 H2 FYV 17 FYV H3 H3 H 0 1 N N N 40.376 -34.237 0.714 3.241 2.607 0.128 H3 FYV 18 FYV H4 H4 H 0 1 N N N 42.538 -33.194 1.345 0.898 1.859 0.148 H4 FYV 19 FYV H5 H5 H 0 1 N N N 43.790 -32.293 4.324 -2.693 2.973 -0.071 H5 FYV 20 FYV H6 H6 H 0 1 N N N 46.078 -31.380 4.592 -4.652 1.467 -0.040 H6 FYV 21 FYV H7 H7 H 0 1 N N N 46.358 -33.911 -1.575 0.268 -2.905 0.055 H7 FYV 22 FYV H8 H8 H 0 1 N N N 47.731 -31.604 2.752 -4.335 -0.959 0.015 H8 FYV 23 # 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 FYV C14 C15 DOUB Y N 1 FYV C14 N13 SING Y N 2 FYV C15 C10 SING Y N 3 FYV N13 C12 DOUB Y N 4 FYV C8 C9 DOUB Y N 5 FYV C8 N7 SING Y N 6 FYV C10 C9 SING N N 7 FYV C10 C11 DOUB Y N 8 FYV C9 N5 SING Y N 9 FYV C12 C11 SING Y N 10 FYV N7 C6 DOUB Y N 11 FYV N5 C6 SING Y N 12 FYV N5 N4 SING Y N 13 FYV C6 C1 SING Y N 14 FYV N4 C3 DOUB Y N 15 FYV C1 C2 DOUB Y N 16 FYV C3 C2 SING Y N 17 FYV C14 H1 SING N N 18 FYV C15 H2 SING N N 19 FYV C12 H3 SING N N 20 FYV C11 H4 SING N N 21 FYV C3 H5 SING N N 22 FYV C2 H6 SING N N 23 FYV C8 H7 SING N N 24 FYV C1 H8 SING N N 25 # 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 FYV SMILES ACDLabs 12.01 "c1cc(ccn1)c2n3c(nc2)cccn3" FYV InChI InChI 1.03 "InChI=1S/C11H8N4/c1-2-11-13-8-10(15(11)14-5-1)9-3-6-12-7-4-9/h1-8H" FYV InChIKey InChI 1.03 JVTKTZKSPATBCI-UHFFFAOYSA-N FYV SMILES_CANONICAL CACTVS 3.385 "c1cnn2c(c1)ncc2c3ccncc3" FYV SMILES CACTVS 3.385 "c1cnn2c(c1)ncc2c3ccncc3" FYV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2ncc(n2nc1)c3ccncc3" FYV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2ncc(n2nc1)c3ccncc3" # 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 FYV "SYSTEMATIC NAME" ACDLabs 12.01 "3-(pyridin-4-yl)imidazo[1,2-b]pyridazine" FYV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-pyridin-4-ylimidazo[1,2-b]pyridazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FYV "Create component" 2018-04-26 RCSB FYV "Initial release" 2018-05-09 RCSB #