data_84P # _chem_comp.id 84P _chem_comp.name "N-(6-{[6-(1-methyl-1H-pyrazol-4-yl)-1H-benzotriazol-1-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 N9 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-24 _chem_comp.pdbx_modified_date 2017-05-26 _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 413.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 84P _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 5UAD _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 84P C4 C1 C 0 1 Y N N 10.525 -11.019 18.983 4.314 1.180 1.710 C4 84P 1 84P C5 C2 C 0 1 Y N N 11.099 -9.308 17.718 5.067 2.335 -0.052 C5 84P 2 84P C6 C3 C 0 1 Y N N 5.507 -13.319 18.541 -2.828 -0.162 0.178 C6 84P 3 84P C7 C4 C 0 1 Y N N 9.105 -8.867 19.197 3.592 0.347 -0.623 C7 84P 4 84P C8 C5 C 0 1 Y N N 10.164 -9.685 18.662 4.304 1.262 0.304 C8 84P 5 84P C10 C6 C 0 1 Y N N 7.221 -8.635 20.588 2.185 -1.562 -0.989 C10 84P 6 84P C13 C7 C 0 1 Y N N 3.060 -11.038 19.635 -1.980 -2.564 2.621 C13 84P 7 84P C15 C8 C 0 1 Y N N 5.055 -10.798 20.973 -0.268 -2.674 0.952 C15 84P 8 84P C17 C9 C 0 1 N N N 6.439 -15.865 13.733 -6.081 3.598 -1.598 C17 84P 9 84P C20 C10 C 0 1 N N N 13.042 -10.491 16.656 6.392 4.081 1.163 C20 84P 10 84P C21 C11 C 0 1 N N N 5.752 -10.070 22.090 1.013 -3.293 0.454 C21 84P 11 84P C1 C12 C 0 1 Y N N 9.019 -7.526 18.879 3.677 0.548 -2.005 C1 84P 12 84P C2 C13 C 0 1 Y N N 8.041 -6.713 19.414 3.034 -0.286 -2.869 C2 84P 13 84P C3 C14 C 0 1 Y N N 8.203 -9.451 20.066 2.848 -0.710 -0.116 C3 84P 14 84P C9 C15 C 0 1 Y N N 7.129 -7.287 20.282 2.277 -1.359 -2.378 C9 84P 15 84P C11 C16 C 0 1 Y N N 4.485 -13.619 17.665 -3.865 0.008 1.042 C11 84P 16 84P C12 C17 C 0 1 Y N N 3.746 -12.056 18.933 -2.604 -1.550 1.872 C12 84P 17 84P C14 C18 C 0 1 Y N N 3.664 -10.393 20.643 -0.823 -3.114 2.159 C14 84P 18 84P C16 C19 C 0 1 N N N 5.612 -15.145 16.083 -4.959 1.728 -0.189 C16 84P 19 84P C18 C20 C 0 1 N N N 6.007 -17.111 14.451 -7.090 2.453 -1.482 C18 84P 20 84P C19 C21 C 0 1 N N N 5.365 -15.794 14.780 -6.090 2.709 -0.352 C19 84P 21 84P N22 N1 N 0 1 Y N N 11.589 -11.448 18.308 5.044 2.162 2.168 N22 84P 22 84P N23 N2 N 0 1 Y N N 6.069 -6.741 20.949 1.551 -2.322 -2.981 N23 84P 23 84P N24 N3 N 0 1 Y N N 3.399 -12.826 17.926 -3.710 -0.843 2.061 N24 84P 24 84P N25 N4 N 0 1 Y N N 5.494 -7.695 21.667 1.025 -3.101 -2.103 N25 84P 25 84P N26 N5 N 0 1 Y N N 5.704 -11.726 20.338 -0.845 -1.733 0.251 N26 84P 26 84P N27 N6 N 0 1 Y N N 5.024 -12.328 19.342 -2.031 -1.140 0.694 N27 84P 27 84P N28 N7 N 0 1 Y N N 11.905 -10.396 17.549 5.530 2.900 1.082 N28 84P 28 84P N29 N8 N 0 1 Y N N 6.182 -8.823 21.459 1.392 -2.673 -0.819 N29 84P 29 84P N30 N9 N 0 1 N N N 4.480 -14.571 16.642 -4.918 0.920 0.890 N30 84P 30 84P O31 O1 O 0 1 N N N 6.728 -15.170 16.577 -4.085 1.664 -1.028 O31 84P 31 84P H1 H1 H 0 1 N N N 9.991 -11.624 19.701 3.803 0.438 2.306 H1 84P 32 84P H2 H2 H 0 1 N N N 11.176 -8.353 17.219 5.263 2.673 -1.058 H2 84P 33 84P H3 H3 H 0 1 N N N 6.485 -13.774 18.583 -2.669 0.375 -0.746 H3 84P 34 84P H4 H4 H 0 1 N N N 2.048 -10.780 19.359 -2.412 -2.900 3.553 H4 84P 35 84P H5 H5 H 0 1 N N N 7.430 -15.431 13.932 -5.255 3.472 -2.299 H5 84P 36 84P H6 H6 H 0 1 N N N 6.183 -15.725 12.672 -6.459 4.615 -1.494 H6 84P 37 84P H7 H7 H 0 1 N N N 13.500 -11.487 16.750 5.775 4.978 1.223 H7 84P 38 84P H8 H8 H 0 1 N N N 12.708 -10.337 15.619 7.020 4.013 2.052 H8 84P 39 84P H9 H9 H 0 1 N N N 13.781 -9.721 16.921 7.023 4.133 0.276 H9 84P 40 84P H10 H10 H 0 1 N N N 5.062 -9.873 22.923 1.803 -3.131 1.186 H10 84P 41 84P H11 H11 H 0 1 N N N 6.615 -10.644 22.457 0.866 -4.363 0.307 H11 84P 42 84P H12 H12 H 0 1 N N N 9.737 -7.102 18.193 4.258 1.372 -2.390 H12 84P 43 84P H13 H13 H 0 1 N N N 7.989 -5.664 19.164 3.108 -0.120 -3.933 H13 84P 44 84P H14 H14 H 0 1 N N N 8.264 -10.498 20.324 2.785 -0.868 0.950 H14 84P 45 84P H15 H15 H 0 1 N N N 3.160 -9.611 21.192 -0.332 -3.892 2.726 H15 84P 46 84P H16 H16 H 0 1 N N N 5.435 -17.883 13.916 -8.132 2.718 -1.302 H16 84P 47 84P H17 H17 H 0 1 N N N 6.682 -17.590 15.176 -6.928 1.575 -2.108 H17 84P 48 84P H18 H18 H 0 1 N N N 4.347 -15.669 14.383 -6.475 3.142 0.571 H18 84P 49 84P H19 H19 H 0 1 N N N 3.592 -14.861 16.286 -5.616 0.971 1.561 H19 84P 50 # 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 84P C17 C18 SING N N 1 84P C17 C19 SING N N 2 84P C18 C19 SING N N 3 84P C19 C16 SING N N 4 84P C16 O31 DOUB N N 5 84P C16 N30 SING N N 6 84P N30 C11 SING N N 7 84P C20 N28 SING N N 8 84P N28 C5 SING Y N 9 84P N28 N22 SING Y N 10 84P C11 N24 SING Y N 11 84P C11 C6 DOUB Y N 12 84P C5 C8 DOUB Y N 13 84P N24 C12 DOUB Y N 14 84P N22 C4 DOUB Y N 15 84P C6 N27 SING Y N 16 84P C8 C4 SING Y N 17 84P C8 C7 SING N N 18 84P C1 C7 DOUB Y N 19 84P C1 C2 SING Y N 20 84P C12 N27 SING Y N 21 84P C12 C13 SING Y N 22 84P C7 C3 SING Y N 23 84P N27 N26 SING Y N 24 84P C2 C9 DOUB Y N 25 84P C13 C14 DOUB Y N 26 84P C3 C10 DOUB Y N 27 84P C9 C10 SING Y N 28 84P C9 N23 SING Y N 29 84P N26 C15 DOUB Y N 30 84P C10 N29 SING Y N 31 84P C14 C15 SING Y N 32 84P N23 N25 DOUB Y N 33 84P C15 C21 SING N N 34 84P N29 N25 SING Y N 35 84P N29 C21 SING N N 36 84P C4 H1 SING N N 37 84P C5 H2 SING N N 38 84P C6 H3 SING N N 39 84P C13 H4 SING N N 40 84P C17 H5 SING N N 41 84P C17 H6 SING N N 42 84P C20 H7 SING N N 43 84P C20 H8 SING N N 44 84P C20 H9 SING N N 45 84P C21 H10 SING N N 46 84P C21 H11 SING N N 47 84P C1 H12 SING N N 48 84P C2 H13 SING N N 49 84P C3 H14 SING N N 50 84P C14 H15 SING N N 51 84P C18 H16 SING N N 52 84P C18 H17 SING N N 53 84P C19 H18 SING N N 54 84P N30 H19 SING N N 55 # 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 84P SMILES ACDLabs 12.01 "c1c(cn(C)n1)c6cc5n(Cc4ccc2n(cc(n2)NC(=O)C3CC3)n4)nnc5cc6" 84P InChI InChI 1.03 "InChI=1S/C21H19N9O/c1-28-10-15(9-22-28)14-4-6-17-18(8-14)29(27-25-17)11-16-5-7-20-23-19(12-30(20)26-16)24-21(31)13-2-3-13/h4-10,12-13H,2-3,11H2,1H3,(H,24,31)" 84P InChIKey InChI 1.03 HQYWUQYKIZIEDW-UHFFFAOYSA-N 84P SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2ccc3nnn(Cc4ccc5nc(NC(=O)C6CC6)cn5n4)c3c2" 84P SMILES CACTVS 3.385 "Cn1cc(cn1)c2ccc3nnn(Cc4ccc5nc(NC(=O)C6CC6)cn5n4)c3c2" 84P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2ccc3c(c2)n(nn3)Cc4ccc5nc(cn5n4)NC(=O)C6CC6" 84P SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cc(cn1)c2ccc3c(c2)n(nn3)Cc4ccc5nc(cn5n4)NC(=O)C6CC6" # 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 84P "SYSTEMATIC NAME" ACDLabs 12.01 "N-(6-{[6-(1-methyl-1H-pyrazol-4-yl)-1H-benzotriazol-1-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide" 84P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[6-[[6-(1-methylpyrazol-4-yl)benzotriazol-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 84P "Create component" 2016-12-24 RCSB 84P "Initial release" 2017-05-31 RCSB #