data_7E7 # _chem_comp.id 7E7 _chem_comp.name "3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N6 O" _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 306.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7E7 _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 5M3A _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 7E7 C4 C1 C 0 1 Y N N 27.336 50.265 -5.217 -2.175 -3.551 0.016 C4 7E7 1 7E7 C5 C2 C 0 1 Y N N 27.240 51.238 -4.239 -1.860 -2.485 -0.804 C5 7E7 2 7E7 C6 C3 C 0 1 Y N N 28.003 51.121 -3.090 -1.843 -1.196 -0.289 C6 7E7 3 7E7 C8 C4 C 0 1 Y N N 28.507 51.808 -0.907 -1.633 1.103 -0.576 C8 7E7 4 7E7 C10 C5 C 0 1 Y N N 29.242 51.107 1.042 -1.157 3.074 0.395 C10 7E7 5 7E7 N12 N1 N 0 1 Y N N 29.764 52.317 -0.629 -2.753 1.853 -0.506 N12 7E7 6 7E7 C13 C6 C 0 1 Y N N 26.872 50.350 0.337 0.806 1.421 0.124 C13 7E7 7 7E7 C15 C7 C 0 1 Y N N 25.433 48.896 1.636 3.038 1.919 0.854 C15 7E7 8 7E7 C21 C8 C 0 1 Y N N 24.412 49.158 0.694 3.437 0.654 0.381 C21 7E7 9 7E7 C22 C9 C 0 1 N N N 23.450 51.021 -2.271 2.578 -2.513 -1.210 C22 7E7 10 7E7 C1 C10 C 0 1 Y N N 28.857 50.045 -2.919 -2.142 -0.982 1.049 C1 7E7 11 7E7 C14 C11 C 0 1 Y N N 26.638 49.491 1.465 1.740 2.296 0.721 C14 7E7 12 7E7 C19 C12 C 0 1 Y N N 23.577 50.140 -1.082 3.171 -1.299 -0.541 C19 7E7 13 7E7 C2 C13 C 0 1 Y N N 28.945 49.086 -3.911 -2.456 -2.052 1.865 C2 7E7 14 7E7 C23 C14 C 0 1 N N N 30.619 53.188 -1.425 -4.081 1.459 -0.982 C23 7E7 15 7E7 C3 C15 C 0 1 Y N N 28.187 49.194 -5.055 -2.473 -3.335 1.349 C3 7E7 16 7E7 C9 C16 C 0 1 Y N N 28.157 51.030 0.152 -0.607 1.844 -0.016 C9 7E7 17 7E7 N11 N2 N 0 1 Y N N 30.207 51.883 0.578 -2.429 3.072 0.102 N11 7E7 18 7E7 N16 N3 N 0 1 Y N N 25.936 50.621 -0.562 1.178 0.238 -0.314 N16 7E7 19 7E7 N17 N4 N 0 1 Y N N 23.156 48.769 0.576 4.593 0.010 0.353 N17 7E7 20 7E7 N18 N5 N 0 1 Y N N 22.636 49.399 -0.557 4.423 -1.145 -0.190 N18 7E7 21 7E7 N20 N6 N 0 1 Y N N 24.726 50.016 -0.338 2.506 -0.176 -0.196 N20 7E7 22 7E7 O7 O1 O 0 1 N N N 27.852 52.069 -2.065 -1.533 -0.146 -1.093 O7 7E7 23 7E7 H1 H1 H 0 1 N N N 26.740 50.345 -6.114 -2.193 -4.553 -0.385 H1 7E7 24 7E7 H2 H2 H 0 1 N N N 26.577 52.080 -4.370 -1.628 -2.654 -1.845 H2 7E7 25 7E7 H3 H3 H 0 1 N N N 29.283 50.594 1.991 -0.619 3.880 0.872 H3 7E7 26 7E7 H4 H4 H 0 1 N N N 25.256 48.237 2.473 3.756 2.583 1.310 H4 7E7 27 7E7 H5 H5 H 0 1 N N N 22.424 50.964 -2.663 2.227 -3.211 -0.451 H5 7E7 28 7E7 H6 H6 H 0 1 N N N 23.675 52.059 -1.984 1.742 -2.208 -1.839 H6 7E7 29 7E7 H7 H7 H 0 1 N N N 24.157 50.693 -3.047 3.338 -2.996 -1.825 H7 7E7 30 7E7 H8 H8 H 0 1 N N N 29.449 49.956 -2.020 -2.128 0.019 1.453 H8 7E7 31 7E7 H9 H9 H 0 1 N N N 27.428 49.319 2.181 1.421 3.267 1.072 H9 7E7 32 7E7 H10 H10 H 0 1 N N N 29.613 48.246 -3.788 -2.688 -1.886 2.907 H10 7E7 33 7E7 H11 H11 H 0 1 N N N 31.560 53.372 -0.885 -4.654 1.038 -0.156 H11 7E7 34 7E7 H12 H12 H 0 1 N N N 30.838 52.705 -2.389 -4.600 2.333 -1.376 H12 7E7 35 7E7 H13 H13 H 0 1 N N N 30.105 54.144 -1.602 -3.977 0.712 -1.770 H13 7E7 36 7E7 H14 H14 H 0 1 N N N 28.259 48.440 -5.825 -2.718 -4.170 1.989 H14 7E7 37 # 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 7E7 C4 C3 DOUB Y N 1 7E7 C4 C5 SING Y N 2 7E7 C3 C2 SING Y N 3 7E7 C5 C6 DOUB Y N 4 7E7 C2 C1 DOUB Y N 5 7E7 C6 C1 SING Y N 6 7E7 C6 O7 SING N N 7 7E7 C22 C19 SING N N 8 7E7 O7 C8 SING N N 9 7E7 C23 N12 SING N N 10 7E7 C19 N18 DOUB Y N 11 7E7 C19 N20 SING Y N 12 7E7 C8 N12 SING Y N 13 7E7 C8 C9 DOUB Y N 14 7E7 N12 N11 SING Y N 15 7E7 N16 N20 SING Y N 16 7E7 N16 C13 DOUB Y N 17 7E7 N18 N17 SING Y N 18 7E7 N20 C21 SING Y N 19 7E7 C9 C13 SING N N 20 7E7 C9 C10 SING Y N 21 7E7 C13 C14 SING Y N 22 7E7 N17 C21 DOUB Y N 23 7E7 N11 C10 DOUB Y N 24 7E7 C21 C15 SING Y N 25 7E7 C14 C15 DOUB Y N 26 7E7 C4 H1 SING N N 27 7E7 C5 H2 SING N N 28 7E7 C10 H3 SING N N 29 7E7 C15 H4 SING N N 30 7E7 C22 H5 SING N N 31 7E7 C22 H6 SING N N 32 7E7 C22 H7 SING N N 33 7E7 C1 H8 SING N N 34 7E7 C14 H9 SING N N 35 7E7 C2 H10 SING N N 36 7E7 C23 H11 SING N N 37 7E7 C23 H12 SING N N 38 7E7 C23 H13 SING N N 39 7E7 C3 H14 SING N N 40 # 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 7E7 InChI InChI 1.03 "InChI=1S/C16H14N6O/c1-11-18-19-15-9-8-14(20-22(11)15)13-10-17-21(2)16(13)23-12-6-4-3-5-7-12/h3-10H,1-2H3" 7E7 InChIKey InChI 1.03 PABNTFSOLMJZLZ-UHFFFAOYSA-N 7E7 SMILES_CANONICAL CACTVS 3.385 "Cn1ncc(c1Oc2ccccc2)c3ccc4nnc(C)n4n3" 7E7 SMILES CACTVS 3.385 "Cn1ncc(c1Oc2ccccc2)c3ccc4nnc(C)n4n3" 7E7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nnc2n1nc(cc2)c3cnn(c3Oc4ccccc4)C" 7E7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nnc2n1nc(cc2)c3cnn(c3Oc4ccccc4)C" # 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 7E7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[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 7E7 "Create component" 2016-10-14 RCSB 7E7 "Initial release" 2017-09-27 RCSB #