data_3QT # _chem_comp.id 3QT _chem_comp.name "6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl}quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-24 _chem_comp.pdbx_modified_date 2011-07-01 _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 340.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3QT _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 3QTI _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 3QT C1 C1 C 0 1 Y N N 12.891 26.701 -15.771 -3.780 -1.529 -0.330 C1 3QT 1 3QT N1 N1 N 0 1 Y N N 12.264 27.438 -14.810 -4.640 -2.291 -1.012 N1 3QT 2 3QT C2 C2 C 0 1 Y N N 12.208 25.624 -16.389 -2.447 -1.933 -0.139 C2 3QT 3 3QT N2 N2 N 0 1 Y N N 16.231 22.631 -17.596 0.858 1.678 0.315 N2 3QT 4 3QT C3 C3 C 0 1 Y N N 12.831 24.858 -17.403 -1.594 -1.135 0.561 C3 3QT 5 3QT N3 N3 N 0 1 Y N N 17.110 23.532 -17.065 1.783 0.631 0.368 N3 3QT 6 3QT C4 C4 C 0 1 Y N N 14.173 25.124 -17.786 -2.019 0.080 1.094 C4 3QT 7 3QT N4 N4 N 0 1 Y N N 20.183 25.846 -15.386 5.666 -1.646 -0.611 N4 3QT 8 3QT C5 C5 C 0 1 N N N 14.848 24.324 -18.889 -1.045 0.936 1.862 C5 3QT 9 3QT N5 N5 N 0 1 Y N N 20.759 24.822 -14.719 4.822 -2.330 0.272 N5 3QT 10 3QT C6 C6 C 0 1 Y N N 15.181 22.937 -18.438 -0.349 1.879 0.914 C6 3QT 11 3QT N6 N6 N 0 1 Y N N 15.186 20.690 -18.062 0.087 3.614 -0.336 N6 3QT 12 3QT C7 C7 C 0 1 Y N N 18.045 22.977 -16.274 2.901 0.692 -0.322 C7 3QT 13 3QT C8 C8 C 0 1 Y N N 19.033 23.923 -15.735 3.869 -0.430 -0.250 C8 3QT 14 3QT C9 C9 C 0 1 Y N N 19.159 25.309 -16.033 5.102 -0.510 -0.927 C9 3QT 15 3QT C10 C10 C 0 1 Y N N 20.094 23.634 -14.923 3.728 -1.573 0.483 C10 3QT 16 3QT C11 C11 C 0 1 N N N 21.956 25.061 -13.943 5.084 -3.644 0.866 C11 3QT 17 3QT C12 C12 C 0 1 Y N N 18.117 21.569 -16.004 3.189 1.812 -1.128 C12 3QT 18 3QT C13 C13 C 0 1 Y N N 17.201 20.704 -16.554 2.309 2.845 -1.199 C13 3QT 19 3QT C14 C14 C 0 1 Y N N 16.190 21.233 -17.394 1.111 2.780 -0.461 C14 3QT 20 3QT C15 C15 C 0 1 Y N N 14.553 21.749 -18.701 -0.807 3.084 0.500 C15 3QT 21 3QT C16 C16 C 0 1 Y N N 14.892 26.176 -17.155 -3.302 0.504 0.929 C16 3QT 22 3QT C17 C17 C 0 1 Y N N 14.253 26.963 -16.159 -4.211 -0.295 0.218 C17 3QT 23 3QT C18 C18 C 0 1 Y N N 14.964 27.987 -15.494 -5.546 0.107 0.025 C18 3QT 24 3QT C19 C19 C 0 1 Y N N 14.309 28.734 -14.483 -6.374 -0.722 -0.677 C19 3QT 25 3QT C20 C20 C 0 1 Y N N 12.959 28.423 -14.187 -5.884 -1.920 -1.193 C20 3QT 26 3QT H2 H2 H 0 1 N N N 11.200 25.385 -16.083 -2.101 -2.872 -0.544 H2 3QT 27 3QT H3 H3 H 0 1 N N N 12.282 24.065 -17.889 -0.571 -1.450 0.706 H3 3QT 28 3QT H5 H5 H 0 1 N N N 14.166 24.262 -19.750 -1.583 1.510 2.616 H5 3QT 29 3QT H5A H5A H 0 1 N N N 15.778 24.835 -19.178 -0.306 0.299 2.348 H5A 3QT 30 3QT H9 H9 H 0 1 N N N 18.505 25.852 -16.699 5.511 0.237 -1.592 H9 3QT 31 3QT H10 H10 H 0 1 N N N 20.358 22.667 -14.522 2.890 -1.825 1.116 H10 3QT 32 3QT H11 H11 H 0 1 N N N 22.237 26.122 -14.019 5.615 -3.517 1.809 H11 3QT 33 3QT H11A H11A H 0 0 N N N 21.767 24.807 -12.890 4.139 -4.156 1.047 H11A 3QT 34 3QT H11B H11B H 0 0 N N N 22.774 24.436 -14.330 5.693 -4.236 0.183 H11B 3QT 35 3QT H12 H12 H 0 1 N N N 18.897 21.186 -15.363 4.111 1.849 -1.690 H12 3QT 36 3QT H13 H13 H 0 1 N N N 17.251 19.645 -16.350 2.525 3.705 -1.815 H13 3QT 37 3QT H15 H15 H 0 1 N N N 13.678 21.648 -19.325 -1.741 3.539 0.795 H15 3QT 38 3QT H16 H16 H 0 1 N N N 15.917 26.376 -17.431 -3.620 1.448 1.346 H16 3QT 39 3QT H18 H18 H 0 1 N N N 15.991 28.197 -15.752 -5.906 1.045 0.422 H18 3QT 40 3QT H19 H19 H 0 1 N N N 14.826 29.520 -13.952 -7.404 -0.443 -0.843 H19 3QT 41 3QT H20 H20 H 0 1 N N N 12.456 29.000 -13.425 -6.549 -2.563 -1.750 H20 3QT 42 # 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 3QT C2 C1 DOUB Y N 1 3QT C17 C1 SING Y N 2 3QT C1 N1 SING Y N 3 3QT N1 C20 DOUB Y N 4 3QT C3 C2 SING Y N 5 3QT C2 H2 SING N N 6 3QT C6 N2 SING Y N 7 3QT N2 C14 SING Y N 8 3QT N2 N3 SING Y N 9 3QT C4 C3 DOUB Y N 10 3QT C3 H3 SING N N 11 3QT N3 C7 DOUB Y N 12 3QT C5 C4 SING N N 13 3QT C4 C16 SING Y N 14 3QT C9 N4 DOUB Y N 15 3QT N4 N5 SING Y N 16 3QT C5 C6 SING N N 17 3QT C5 H5 SING N N 18 3QT C5 H5A SING N N 19 3QT C10 N5 SING Y N 20 3QT N5 C11 SING N N 21 3QT C15 C6 DOUB Y N 22 3QT C15 N6 SING Y N 23 3QT N6 C14 DOUB Y N 24 3QT C7 C12 SING Y N 25 3QT C7 C8 SING Y N 26 3QT C9 C8 SING Y N 27 3QT C8 C10 DOUB Y N 28 3QT C9 H9 SING N N 29 3QT C10 H10 SING N N 30 3QT C11 H11 SING N N 31 3QT C11 H11A SING N N 32 3QT C11 H11B SING N N 33 3QT C13 C12 DOUB Y N 34 3QT C12 H12 SING N N 35 3QT C14 C13 SING Y N 36 3QT C13 H13 SING N N 37 3QT C15 H15 SING N N 38 3QT C16 C17 DOUB Y N 39 3QT C16 H16 SING N N 40 3QT C17 C18 SING Y N 41 3QT C18 C19 DOUB Y N 42 3QT C18 H18 SING N N 43 3QT C19 C20 SING Y N 44 3QT C19 H19 SING N N 45 3QT C20 H20 SING N N 46 # 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 3QT SMILES ACDLabs 12.01 "n1cc(n2nc(ccc12)c3cn(nc3)C)Cc5cc4cccnc4cc5" 3QT SMILES_CANONICAL CACTVS 3.370 "Cn1cc(cn1)c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2" 3QT SMILES CACTVS 3.370 "Cn1cc(cn1)c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2" 3QT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cn1cc(cn1)c2ccc3ncc(n3n2)Cc4ccc5c(c4)cccn5" 3QT SMILES "OpenEye OEToolkits" 1.7.0 "Cn1cc(cn1)c2ccc3ncc(n3n2)Cc4ccc5c(c4)cccn5" 3QT InChI InChI 1.03 "InChI=1S/C20H16N6/c1-25-13-16(11-23-25)19-6-7-20-22-12-17(26(20)24-19)10-14-4-5-18-15(9-14)3-2-8-21-18/h2-9,11-13H,10H2,1H3" 3QT InChIKey InChI 1.03 RNCNPRCUHHDYPC-UHFFFAOYSA-N # 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 3QT "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl}quinoline" 3QT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-[[6-(1-methylpyrazol-4-yl)imidazo[2,1-f]pyridazin-3-yl]methyl]quinoline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3QT "Create component" 2011-02-24 RCSB 3QT "Modify aromatic_flag" 2011-06-04 RCSB 3QT "Modify descriptor" 2011-06-04 RCSB #