data_7EA # _chem_comp.id 7EA _chem_comp.name "6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-14 _chem_comp.pdbx_modified_date 2017-09-22 _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 270.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7EA _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 5M39 _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 7EA N3 N1 N 0 1 Y N N -9.123 -5.788 -7.304 1.514 0.323 -0.001 N3 7EA 1 7EA C4 C1 C 0 1 Y N N -10.682 -7.147 -6.145 1.296 -2.037 0.002 C4 7EA 2 7EA C5 C2 C 0 1 Y N N -8.308 -7.777 -4.414 -1.292 0.704 -0.001 C5 7EA 3 7EA C6 C3 C 0 1 Y N N -6.906 -7.162 -6.299 -1.562 -1.694 0.002 C6 7EA 4 7EA C8 C4 C 0 1 Y N N -11.738 -6.672 -6.889 2.645 -2.201 0.002 C8 7EA 5 7EA C10 C5 C 0 1 Y N N -5.789 -7.680 -5.662 -2.934 -1.539 0.002 C10 7EA 6 7EA C13 C6 C 0 1 Y N N -5.936 -8.253 -4.398 -3.490 -0.269 -0.006 C13 7EA 7 7EA C17 C7 C 0 1 N N N -8.939 -3.616 -9.455 3.816 2.568 -0.003 C17 7EA 8 7EA C20 C8 C 0 1 N N N -3.555 -8.698 -4.273 -5.625 -1.315 0.001 C20 7EA 9 7EA C1 C9 C 0 1 Y N N -9.360 -6.681 -6.390 0.740 -0.740 0.001 C1 7EA 10 7EA C11 C10 C 0 1 Y N N -11.484 -5.679 -7.863 3.474 -1.063 0.001 C11 7EA 11 7EA C12 C11 C 0 1 Y N N -10.187 -4.320 -8.982 3.930 1.065 -0.002 C12 7EA 12 7EA C19 C12 C 0 1 N N N -8.563 -8.969 -1.917 -2.310 3.206 0.007 C19 7EA 13 7EA C2 C13 C 0 1 Y N N -8.170 -7.216 -5.681 -0.734 -0.574 0.001 C2 7EA 14 7EA C9 C14 C 0 1 Y N N -7.186 -8.297 -3.778 -2.667 0.854 -0.002 C9 7EA 15 7EA N15 N2 N 0 1 Y N N -12.209 -4.959 -8.717 4.785 -0.886 0.001 N15 7EA 16 7EA N16 N3 N 0 1 Y N N -11.424 -4.177 -9.382 5.043 0.375 -0.002 N16 7EA 17 7EA N7 N4 N 0 1 Y N N -10.185 -5.255 -8.030 2.904 0.187 -0.001 N7 7EA 18 7EA O14 O1 O 0 1 N N N -7.280 -8.885 -2.552 -3.214 2.099 0.002 O14 7EA 19 7EA O18 O2 O 0 1 N N N -4.876 -8.786 -3.719 -4.841 -0.120 -0.007 O18 7EA 20 7EA H1 H1 H 0 1 N N N -10.858 -7.878 -5.370 0.648 -2.901 0.004 H1 7EA 21 7EA H2 H2 H 0 1 N N N -9.274 -7.808 -3.932 -0.652 1.574 0.002 H2 7EA 22 7EA H3 H3 H 0 1 N N N -6.806 -6.714 -7.276 -1.131 -2.685 0.003 H3 7EA 23 7EA H4 H4 H 0 1 N N N -12.738 -7.049 -6.732 3.075 -3.191 0.004 H4 7EA 24 7EA H5 H5 H 0 1 N N N -4.820 -7.641 -6.137 -3.574 -2.408 0.003 H5 7EA 25 7EA H6 H6 H 0 1 N N N -9.200 -2.900 -10.248 3.789 2.931 1.024 H6 7EA 26 7EA H7 H7 H 0 1 N N N -8.480 -3.078 -8.612 4.675 2.997 -0.518 H7 7EA 27 7EA H8 H8 H 0 1 N N N -8.227 -4.357 -9.849 2.900 2.862 -0.517 H8 7EA 28 7EA H9 H9 H 0 1 N N N -2.838 -9.178 -3.591 -5.396 -1.906 -0.885 H9 7EA 29 7EA H10 H10 H 0 1 N N N -3.532 -9.208 -5.248 -5.395 -1.895 0.895 H10 7EA 30 7EA H11 H11 H 0 1 N N N -3.283 -7.640 -4.406 -6.684 -1.055 -0.000 H11 7EA 31 7EA H12 H12 H 0 1 N N N -8.458 -9.468 -0.943 -2.876 4.137 0.010 H12 7EA 32 7EA H13 H13 H 0 1 N N N -8.965 -7.956 -1.768 -1.683 3.159 0.898 H13 7EA 33 7EA H14 H14 H 0 1 N N N -9.250 -9.547 -2.553 -1.682 3.165 -0.882 H14 7EA 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 7EA C17 C12 SING N N 1 7EA N16 C12 DOUB Y N 2 7EA N16 N15 SING Y N 3 7EA C12 N7 SING Y N 4 7EA N15 C11 DOUB Y N 5 7EA N7 C11 SING Y N 6 7EA N7 N3 SING Y N 7 7EA C11 C8 SING Y N 8 7EA N3 C1 DOUB Y N 9 7EA C8 C4 DOUB Y N 10 7EA C1 C4 SING Y N 11 7EA C1 C2 SING N N 12 7EA C6 C2 DOUB Y N 13 7EA C6 C10 SING Y N 14 7EA C2 C5 SING Y N 15 7EA C10 C13 DOUB Y N 16 7EA C5 C9 DOUB Y N 17 7EA C13 C9 SING Y N 18 7EA C13 O18 SING N N 19 7EA C20 O18 SING N N 20 7EA C9 O14 SING N N 21 7EA O14 C19 SING N N 22 7EA C4 H1 SING N N 23 7EA C5 H2 SING N N 24 7EA C6 H3 SING N N 25 7EA C8 H4 SING N N 26 7EA C10 H5 SING N N 27 7EA C17 H6 SING N N 28 7EA C17 H7 SING N N 29 7EA C17 H8 SING N N 30 7EA C20 H9 SING N N 31 7EA C20 H10 SING N N 32 7EA C20 H11 SING N N 33 7EA C19 H12 SING N N 34 7EA C19 H13 SING N N 35 7EA C19 H14 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 7EA InChI InChI 1.03 "InChI=1S/C14H14N4O2/c1-9-15-16-14-7-5-11(17-18(9)14)10-4-6-12(19-2)13(8-10)20-3/h4-8H,1-3H3" 7EA InChIKey InChI 1.03 SBNMXRKZAVLTHG-UHFFFAOYSA-N 7EA SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1OC)c2ccc3nnc(C)n3n2" 7EA SMILES CACTVS 3.385 "COc1ccc(cc1OC)c2ccc3nnc(C)n3n2" 7EA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nnc2n1nc(cc2)c3ccc(c(c3)OC)OC" 7EA SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nnc2n1nc(cc2)c3ccc(c(c3)OC)OC" # 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 7EA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-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 7EA "Create component" 2016-10-14 EBI 7EA "Initial release" 2017-09-27 RCSB #