data_W9Z # _chem_comp.id W9Z _chem_comp.name "6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-16 _chem_comp.pdbx_modified_date 2013-11-22 _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 355.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W9Z _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 3ZC5 _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 W9Z C1 C1 C 0 1 Y N N 23.542 85.915 5.194 4.648 0.389 -0.340 C1 W9Z 1 W9Z N1 N1 N 0 1 Y N N 24.868 85.807 4.870 5.794 0.762 -0.919 N1 W9Z 2 W9Z C2 C2 C 0 1 Y N N 23.198 86.062 6.560 4.375 -0.965 -0.076 C2 W9Z 3 W9Z N2 N2 N 0 1 Y N N 18.572 83.854 6.471 -1.014 -1.503 0.083 N2 W9Z 4 W9Z C3 C3 C 0 1 Y N N 21.839 86.192 6.963 3.200 -1.314 0.513 C3 W9Z 5 W9Z N3 N3 N 0 1 Y N N 18.588 83.567 5.194 -1.956 -0.479 0.206 N3 W9Z 6 W9Z C4 C4 C 0 1 Y N N 20.744 86.182 6.014 2.256 -0.350 0.862 C4 W9Z 7 W9Z N4 N4 N 0 1 Y N N 18.378 82.290 1.157 -5.933 1.726 -0.522 N4 W9Z 8 W9Z C5 C5 C 0 1 N N S 19.261 86.365 6.532 0.965 -0.775 1.514 C5 W9Z 9 W9Z N5 N5 N 0 1 Y N N 18.027 81.063 1.395 -5.058 2.414 0.328 N5 W9Z 10 W9Z C6 C6 C 0 1 Y N N 18.836 85.024 7.144 0.220 -1.705 0.593 C6 W9Z 11 W9Z N6 N6 N 0 1 Y N N 18.307 83.570 8.615 -0.233 -3.396 -0.622 N6 W9Z 12 W9Z C7 C7 C 0 1 Y N N 18.256 82.292 4.829 -3.108 -0.554 -0.425 C7 W9Z 13 W9Z C8 C8 C 0 1 Y N N 18.228 81.983 3.371 -4.094 0.545 -0.281 C8 W9Z 14 W9Z C9 C9 C 0 1 Y N N 18.521 82.911 2.277 -5.364 0.609 -0.890 C9 W9Z 15 W9Z C10 C10 C 0 1 Y N N 17.911 80.782 2.754 -3.938 1.678 0.465 C10 W9Z 16 W9Z N10 N10 N 0 1 Y N N 18.654 84.803 8.410 0.652 -2.857 0.142 N10 W9Z 17 W9Z C11 C11 C 0 1 N N N 17.777 80.070 0.351 -5.316 3.710 0.959 C11 W9Z 18 W9Z C12 C12 C 0 1 Y N N 17.919 81.289 5.806 -3.415 -1.666 -1.237 C12 W9Z 19 W9Z C13 C13 C 0 1 Y N N 17.913 81.629 7.192 -2.519 -2.677 -1.376 C13 W9Z 20 W9Z C14 C14 C 0 1 Y N N 18.247 82.966 7.483 -1.288 -2.602 -0.696 C14 W9Z 21 W9Z C15 C15 C 0 1 N N N 19.352 87.469 7.610 1.270 -1.495 2.829 C15 W9Z 22 W9Z C16 C16 C 0 1 Y N N 21.078 86.024 4.622 2.485 0.971 0.623 C16 W9Z 23 W9Z C17 C17 C 0 1 Y N N 22.470 85.889 4.207 3.685 1.367 0.010 C17 W9Z 24 W9Z C18 C18 C 0 1 Y N N 22.850 85.736 2.836 3.960 2.722 -0.255 C18 W9Z 25 W9Z C19 C19 C 0 1 Y N N 24.238 85.621 2.499 5.152 3.034 -0.843 C19 W9Z 26 W9Z C20 C20 C 0 1 Y N N 25.206 85.665 3.551 6.053 2.023 -1.168 C20 W9Z 27 W9Z H2 H2 H 0 1 N N N 23.978 86.076 7.307 5.096 -1.724 -0.341 H2 W9Z 28 W9Z H3 H3 H 0 1 N N N 21.616 86.302 8.014 2.995 -2.355 0.714 H3 W9Z 29 W9Z H5 H5 H 0 1 N N N 18.594 86.663 5.710 0.353 0.105 1.715 H5 W9Z 30 W9Z H9 H9 H 0 1 N N N 18.809 83.946 2.390 -5.791 -0.135 -1.545 H9 W9Z 31 W9Z H10 H10 H 0 1 N N N 17.638 79.846 3.219 -3.073 1.937 1.057 H10 W9Z 32 W9Z H11 H11 H 0 1 N N N 17.933 80.528 -0.637 -5.793 3.555 1.926 H11 W9Z 33 W9Z H11A H11A H 0 0 N N N 18.469 79.224 0.476 -4.373 4.240 1.099 H11A W9Z 34 W9Z H11B H11B H 0 0 N N N 16.741 79.710 0.428 -5.973 4.301 0.320 H11B W9Z 35 W9Z H12 H12 H 0 1 N N N 17.672 80.286 5.492 -4.365 -1.713 -1.749 H12 W9Z 36 W9Z H13 H13 H 0 1 N N N 17.670 80.912 7.963 -2.749 -3.531 -1.996 H13 W9Z 37 W9Z H15 H15 H 0 1 N N N 18.352 87.659 8.026 1.883 -2.374 2.628 H15 W9Z 38 W9Z H15A H15A H 0 0 N N N 20.027 87.141 8.414 1.810 -0.821 3.495 H15A W9Z 39 W9Z H15B H15B H 0 0 N N N 19.742 88.392 7.157 0.337 -1.802 3.300 H15B W9Z 40 W9Z H16 H16 H 0 1 N N N 20.293 86.005 3.881 1.746 1.709 0.898 H16 W9Z 41 W9Z H18 H18 H 0 1 N N N 22.097 85.707 2.062 3.247 3.493 -0.001 H18 W9Z 42 W9Z H19 H19 H 0 1 N N N 24.547 85.503 1.471 5.394 4.064 -1.060 H19 W9Z 43 W9Z H20 H20 H 0 1 N N N 26.251 85.582 3.293 6.992 2.284 -1.632 H20 W9Z 44 # 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 W9Z C17 C1 DOUB Y N 1 W9Z N1 C1 SING Y N 2 W9Z C1 C2 SING Y N 3 W9Z C20 N1 DOUB Y N 4 W9Z C2 C3 DOUB Y N 5 W9Z C2 H2 SING N N 6 W9Z N3 N2 SING Y N 7 W9Z N2 C6 SING Y N 8 W9Z N2 C14 SING Y N 9 W9Z C4 C3 SING Y N 10 W9Z C3 H3 SING N N 11 W9Z C7 N3 DOUB Y N 12 W9Z C16 C4 DOUB Y N 13 W9Z C4 C5 SING N N 14 W9Z N4 N5 SING Y N 15 W9Z N4 C9 DOUB Y N 16 W9Z C5 C6 SING N N 17 W9Z C5 C15 SING N N 18 W9Z C5 H5 SING N N 19 W9Z C11 N5 SING N N 20 W9Z N5 C10 SING Y N 21 W9Z C6 N10 DOUB Y N 22 W9Z C14 N6 DOUB Y N 23 W9Z N10 N6 SING Y N 24 W9Z C8 C7 SING N N 25 W9Z C7 C12 SING Y N 26 W9Z C9 C8 SING Y N 27 W9Z C10 C8 DOUB Y N 28 W9Z C9 H9 SING N N 29 W9Z C10 H10 SING N N 30 W9Z C11 H11 SING N N 31 W9Z C11 H11A SING N N 32 W9Z C11 H11B SING N N 33 W9Z C12 C13 DOUB Y N 34 W9Z C12 H12 SING N N 35 W9Z C13 C14 SING Y N 36 W9Z C13 H13 SING N N 37 W9Z C15 H15 SING N N 38 W9Z C15 H15A SING N N 39 W9Z C15 H15B SING N N 40 W9Z C17 C16 SING Y N 41 W9Z C16 H16 SING N N 42 W9Z C18 C17 SING Y N 43 W9Z C19 C18 DOUB Y N 44 W9Z C18 H18 SING N N 45 W9Z C19 C20 SING Y N 46 W9Z C19 H19 SING N N 47 W9Z C20 H20 SING N N 48 # 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 W9Z SMILES ACDLabs 12.01 "n1nc4ccc(nn4c1C(c3cc2cccnc2cc3)C)c5cn(nc5)C" W9Z InChI InChI 1.03 "InChI=1S/C20H17N7/c1-13(14-5-6-17-15(10-14)4-3-9-21-17)20-24-23-19-8-7-18(25-27(19)20)16-11-22-26(2)12-16/h3-13H,1-2H3/t13-/m0/s1" W9Z InChIKey InChI 1.03 VQYHPUHKYSSEOB-ZDUSSCGKSA-N W9Z SMILES_CANONICAL CACTVS 3.370 "C[C@@H](c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5" W9Z SMILES CACTVS 3.370 "C[CH](c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5" W9Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](c1ccc2c(c1)cccn2)c3nnc4n3nc(cc4)c5cnn(c5)C" W9Z SMILES "OpenEye OEToolkits" 1.7.6 "CC(c1ccc2c(c1)cccn2)c3nnc4n3nc(cc4)c5cnn(c5)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 W9Z "SYSTEMATIC NAME" ACDLabs 12.01 "6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline" W9Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[(1S)-1-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]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 W9Z "Create component" 2012-11-16 EBI W9Z "Initial release" 2013-11-27 RCSB #