data_O2Q # _chem_comp.id O2Q _chem_comp.name "~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 F2 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-21 _chem_comp.pdbx_modified_date 2020-07-03 _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 289.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O2Q _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 6XV7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 O2Q N1 N1 N 0 1 Y N N -10.358 6.722 0.347 2.789 0.407 0.133 N1 O2Q 1 O2Q C4 C1 C 0 1 Y N N -8.173 6.088 1.744 1.998 -2.040 -0.823 C4 O2Q 2 O2Q C5 C2 C 0 1 Y N N -8.178 7.014 0.656 1.220 -1.345 0.124 C5 O2Q 3 O2Q C10 C3 C 0 1 N N N -11.879 7.779 -1.362 2.962 2.626 1.373 C10 O2Q 4 O2Q C13 C4 C 0 1 Y N N -7.294 7.795 -2.241 -1.775 -0.320 0.859 C13 O2Q 5 O2Q C15 C5 C 0 1 Y N N -6.902 5.862 -3.584 -3.937 -0.014 -0.127 C15 O2Q 6 O2Q C17 C6 C 0 1 Y N N -8.360 7.555 -4.397 -2.355 1.790 -0.116 C17 O2Q 7 O2Q C12 C7 C 0 1 N N N -7.086 8.569 -0.955 -0.779 -1.197 1.573 C12 O2Q 8 O2Q C14 C8 C 0 1 Y N N -6.706 6.543 -2.408 -3.022 -0.818 0.529 C14 O2Q 9 O2Q C16 C9 C 0 1 Y N N -7.768 6.326 -4.534 -3.602 1.292 -0.453 C16 O2Q 10 O2Q C18 C10 C 0 1 Y N N -8.157 8.263 -3.226 -1.443 0.983 0.539 C18 O2Q 11 O2Q C19 C11 C 0 1 N N N -5.742 7.476 0.848 -0.392 -3.221 0.094 C19 O2Q 12 O2Q C2 C12 C 0 1 Y N N -10.517 5.832 1.389 3.566 -0.241 -0.796 C2 O2Q 13 O2Q C3 C13 C 0 1 Y N N -9.346 5.494 2.110 3.156 -1.497 -1.284 C3 O2Q 14 O2Q C9 C14 C 0 1 Y N N -11.603 6.888 -0.207 3.424 1.566 0.407 C9 O2Q 15 O2Q F20 F1 F 0 1 N N N -7.921 5.624 -5.683 -4.494 2.080 -1.093 F20 O2Q 16 O2Q F21 F2 F 0 1 N N N -6.282 4.677 -3.787 -5.155 -0.500 -0.450 F21 O2Q 17 O2Q N11 N2 N 0 1 N N N -7.046 7.691 0.239 0.037 -1.911 0.589 N11 O2Q 18 O2Q N6 N3 N 0 1 Y N N -9.222 7.361 -0.012 1.603 -0.177 0.582 N6 O2Q 19 O2Q N7 N4 N 0 1 Y N N -11.767 5.413 1.411 4.609 0.538 -1.034 N7 O2Q 20 O2Q N8 N5 N 0 1 Y N N -12.449 6.097 0.406 4.515 1.604 -0.318 N8 O2Q 21 O2Q H23 H1 H 0 1 N N N -7.256 5.862 2.268 1.671 -3.002 -1.188 H23 O2Q 22 O2Q H26 H2 H 0 1 N N N -12.936 7.687 -1.653 3.370 2.418 2.363 H26 O2Q 23 O2Q H24 H3 H 0 1 N N N -11.666 8.821 -1.080 3.309 3.602 1.035 H24 O2Q 24 O2Q H25 H4 H 0 1 N N N -11.239 7.490 -2.209 1.873 2.624 1.421 H25 O2Q 25 O2Q H30 H5 H 0 1 N N N -8.973 7.962 -5.188 -2.095 2.807 -0.366 H30 O2Q 26 O2Q H28 H6 H 0 1 N N N -6.134 9.115 -1.023 -0.136 -0.579 2.200 H28 O2Q 27 O2Q H27 H7 H 0 1 N N N -7.912 9.286 -0.838 -1.310 -1.916 2.196 H27 O2Q 28 O2Q H29 H8 H 0 1 N N N -6.103 6.113 -1.622 -3.282 -1.835 0.782 H29 O2Q 29 O2Q H31 H9 H 0 1 N N N -8.678 9.197 -3.074 -0.470 1.372 0.801 H31 O2Q 30 O2Q H32 H10 H 0 1 N N N -5.848 6.812 1.718 -1.016 -3.089 -0.790 H32 O2Q 31 O2Q H33 H11 H 0 1 N N N -5.066 7.013 0.114 0.484 -3.816 -0.166 H33 O2Q 32 O2Q H34 H12 H 0 1 N N N -5.325 8.441 1.172 -0.963 -3.733 0.868 H34 O2Q 33 O2Q H22 H13 H 0 1 N N N -9.380 4.787 2.926 3.753 -2.021 -2.014 H22 O2Q 34 # # 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 O2Q F20 C16 SING N N 1 O2Q C16 C17 DOUB Y N 2 O2Q C16 C15 SING Y N 3 O2Q C17 C18 SING Y N 4 O2Q F21 C15 SING N N 5 O2Q C15 C14 DOUB Y N 6 O2Q C18 C13 DOUB Y N 7 O2Q C14 C13 SING Y N 8 O2Q C13 C12 SING N N 9 O2Q C10 C9 SING N N 10 O2Q C12 N11 SING N N 11 O2Q C9 N1 SING Y N 12 O2Q C9 N8 DOUB Y N 13 O2Q N6 N1 SING Y N 14 O2Q N6 C5 DOUB Y N 15 O2Q N11 C5 SING N N 16 O2Q N11 C19 SING N N 17 O2Q N1 C2 SING Y N 18 O2Q N8 N7 SING Y N 19 O2Q C5 C4 SING Y N 20 O2Q C2 N7 DOUB Y N 21 O2Q C2 C3 SING Y N 22 O2Q C4 C3 DOUB Y N 23 O2Q C4 H23 SING N N 24 O2Q C10 H26 SING N N 25 O2Q C10 H24 SING N N 26 O2Q C10 H25 SING N N 27 O2Q C17 H30 SING N N 28 O2Q C12 H28 SING N N 29 O2Q C12 H27 SING N N 30 O2Q C14 H29 SING N N 31 O2Q C18 H31 SING N N 32 O2Q C19 H32 SING N N 33 O2Q C19 H33 SING N N 34 O2Q C19 H34 SING N N 35 O2Q C3 H22 SING N N 36 # # 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 O2Q InChI InChI 1.03 "InChI=1S/C14H13F2N5/c1-9-17-18-13-5-6-14(19-21(9)13)20(2)8-10-3-4-11(15)12(16)7-10/h3-7H,8H2,1-2H3" O2Q InChIKey InChI 1.03 IMVNQFXQGOBNKJ-UHFFFAOYSA-N O2Q SMILES_CANONICAL CACTVS 3.385 "CN(Cc1ccc(F)c(F)c1)c2ccc3nnc(C)n3n2" O2Q SMILES CACTVS 3.385 "CN(Cc1ccc(F)c(F)c1)c2ccc3nnc(C)n3n2" O2Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1nc(cc2)N(C)Cc3ccc(c(c3)F)F" O2Q SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nnc2n1nc(cc2)N(C)Cc3ccc(c(c3)F)F" # _pdbx_chem_comp_identifier.comp_id O2Q _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-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 O2Q "Create component" 2020-01-21 PDBE O2Q "Initial release" 2020-07-08 RCSB ##