data_B6T # _chem_comp.id B6T _chem_comp.name "8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-19 _chem_comp.pdbx_modified_date 2018-04-27 _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 278.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B6T _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 6EIU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 B6T N N1 N 0 1 Y N N 88.923 66.392 14.991 3.445 -1.235 0.021 N B6T 1 B6T C C1 C 0 1 N N N 91.467 61.966 12.712 -2.379 -1.743 1.192 C B6T 2 B6T O O1 O 0 1 N N N 90.836 64.128 15.022 1.160 -3.176 0.052 O B6T 3 B6T C1 C2 C 0 1 N N N 90.221 61.702 13.584 -1.460 -2.159 0.042 C1 B6T 4 B6T C10 C3 C 0 1 Y N N 87.466 61.714 12.328 -1.747 0.721 0.002 C10 B6T 5 B6T C11 C4 C 0 1 Y N N 87.207 60.545 13.041 -2.383 1.027 1.204 C11 B6T 6 B6T C12 C5 C 0 1 Y N N 86.598 59.464 12.424 -3.647 1.581 1.192 C12 B6T 7 B6T C13 C6 C 0 1 Y N N 86.236 59.536 11.097 -4.283 1.832 -0.011 C13 B6T 8 B6T C14 C7 C 0 1 Y N N 86.471 60.691 10.384 -3.657 1.530 -1.207 C14 B6T 9 B6T C15 C8 C 0 1 Y N N 87.086 61.774 10.992 -2.391 0.982 -1.206 C15 B6T 10 B6T C2 C9 C 0 1 N N N 90.632 61.116 14.941 -2.207 -2.019 -1.285 C2 B6T 11 B6T C3 C10 C 0 1 Y N N 89.325 62.919 13.704 -0.241 -1.273 0.028 C3 B6T 12 B6T C4 C11 C 0 1 Y N N 89.684 64.033 14.395 1.008 -1.828 0.034 C4 B6T 13 B6T C5 C12 C 0 1 Y N N 88.860 65.191 14.432 2.139 -0.981 0.020 C5 B6T 14 B6T C6 C13 C 0 1 Y N N 87.817 67.066 14.551 4.121 -0.097 0.004 C6 B6T 15 B6T C7 C14 C 0 1 Y N N 87.058 66.300 13.707 3.208 0.947 -0.009 C7 B6T 16 B6T C8 C15 C 0 1 N N N 85.932 66.682 12.918 3.509 2.347 -0.030 C8 B6T 17 B6T C9 C16 C 0 1 Y N N 88.055 62.900 12.993 -0.388 0.126 0.009 C9 B6T 18 B6T N1 N2 N 0 1 N N N 85.046 67.045 12.301 3.747 3.458 -0.046 N1 B6T 19 B6T N2 N3 N 0 1 Y N N 87.721 65.081 13.669 1.958 0.373 0.001 N2 B6T 20 B6T N3 N4 N 0 1 Y N N 87.293 63.960 12.963 0.668 0.912 -0.004 N3 B6T 21 B6T H1 H1 H 0 1 N N N 92.079 61.053 12.660 -1.778 -1.490 2.065 H1 B6T 22 B6T H2 H2 H 0 1 N N N 91.151 62.254 11.699 -2.967 -0.876 0.892 H2 B6T 23 B6T H3 H3 H 0 1 N N N 92.060 62.779 13.156 -3.048 -2.568 1.438 H3 B6T 24 B6T H4 H4 H 0 1 N N N 90.899 64.978 15.442 2.082 -3.468 0.055 H4 B6T 25 B6T H5 H5 H 0 1 N N N 89.637 60.925 13.069 -1.153 -3.196 0.179 H5 B6T 26 B6T H6 H6 H 0 1 N N N 87.483 60.481 14.083 -1.887 0.831 2.143 H6 B6T 27 B6T H7 H7 H 0 1 N N N 86.406 58.562 12.986 -4.141 1.818 2.122 H7 B6T 28 B6T H8 H8 H 0 1 N N N 85.769 58.689 10.617 -5.273 2.265 -0.016 H8 B6T 29 B6T H9 H9 H 0 1 N N N 86.175 60.753 9.347 -4.157 1.732 -2.143 H9 B6T 30 B6T H10 H10 H 0 1 N N N 87.272 62.673 10.423 -1.902 0.747 -2.141 H10 B6T 31 B6T H11 H11 H 0 1 N N N 89.734 60.934 15.550 -2.662 -1.030 -1.344 H11 B6T 32 B6T H12 H12 H 0 1 N N N 91.167 60.168 14.784 -1.508 -2.147 -2.112 H12 B6T 33 B6T H13 H13 H 0 1 N N N 91.290 61.826 15.463 -2.985 -2.780 -1.346 H13 B6T 34 B6T H14 H14 H 0 1 N N N 87.572 68.079 14.835 5.196 0.001 0.001 H14 B6T 35 # 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 B6T C14 C15 DOUB Y N 1 B6T C14 C13 SING Y N 2 B6T C15 C10 SING Y N 3 B6T C13 C12 DOUB Y N 4 B6T N1 C8 TRIP N N 5 B6T C10 C9 SING N N 6 B6T C10 C11 DOUB Y N 7 B6T C12 C11 SING Y N 8 B6T C C1 SING N N 9 B6T C8 C7 SING N N 10 B6T N3 C9 DOUB Y N 11 B6T N3 N2 SING Y N 12 B6T C9 C3 SING Y N 13 B6T C1 C3 SING N N 14 B6T C1 C2 SING N N 15 B6T N2 C7 SING Y N 16 B6T N2 C5 SING Y N 17 B6T C3 C4 DOUB Y N 18 B6T C7 C6 DOUB Y N 19 B6T C4 C5 SING Y N 20 B6T C4 O SING N N 21 B6T C5 N DOUB Y N 22 B6T C6 N SING Y N 23 B6T C H1 SING N N 24 B6T C H2 SING N N 25 B6T C H3 SING N N 26 B6T O H4 SING N N 27 B6T C1 H5 SING N N 28 B6T C11 H6 SING N N 29 B6T C12 H7 SING N N 30 B6T C13 H8 SING N N 31 B6T C14 H9 SING N N 32 B6T C15 H10 SING N N 33 B6T C2 H11 SING N N 34 B6T C2 H12 SING N N 35 B6T C2 H13 SING N N 36 B6T C6 H14 SING N N 37 # 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 B6T InChI InChI 1.03 "InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-20-12(8-17)9-18-16(20)15(13)21/h3-7,9-10,21H,1-2H3" B6T InChIKey InChI 1.03 WZFZMEFQZHKQIH-UHFFFAOYSA-N B6T SMILES_CANONICAL CACTVS 3.385 "CC(C)c1c(O)c2ncc(C#N)n2nc1c3ccccc3" B6T SMILES CACTVS 3.385 "CC(C)c1c(O)c2ncc(C#N)n2nc1c3ccccc3" B6T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1c(c2ncc(n2nc1c3ccccc3)C#N)O" B6T SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1c(c2ncc(n2nc1c3ccccc3)C#N)O" # 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 B6T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[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 B6T "Create component" 2017-09-19 EBI B6T "Initial release" 2018-05-02 RCSB #