data_971 # _chem_comp.id 971 _chem_comp.name "1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Cpd1 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-04 _chem_comp.pdbx_modified_date 2020-06-17 _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 392.458 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 971 _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 5V80 _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 971 C7 C1 C 0 1 N N N 21.348 31.024 0.072 -3.605 1.809 -0.161 C7 971 1 971 C9 C2 C 0 1 Y N N 22.402 34.320 0.520 -2.017 -1.497 0.094 C9 971 2 971 N2 N1 N 0 1 N N N 21.862 30.835 -1.124 -4.793 1.551 0.398 N2 971 3 971 C10 C3 C 0 1 Y N N 22.696 35.437 -0.174 -0.650 -1.315 0.211 C10 971 4 971 C4 C4 C 0 1 N N N 21.777 33.228 -1.515 -4.287 -0.839 0.209 C4 971 5 971 N5 N2 N 0 1 N N N 22.069 33.183 -0.109 -2.878 -0.444 0.404 N5 971 6 971 C6 C5 C 0 1 N N N 21.147 32.374 0.619 -2.574 0.743 -0.406 C6 971 7 971 C1 C6 C 0 1 N N N 22.036 29.477 -1.577 -5.744 2.654 0.560 C1 971 8 971 C3 C7 C 0 1 N N N 22.260 31.890 -2.029 -5.184 0.220 0.854 C3 971 9 971 O8 O1 O 0 1 N N N 21.051 30.105 0.750 -3.352 2.949 -0.488 O8 971 10 971 C11 C8 C 0 1 Y N N 23.051 36.538 0.565 0.195 -2.380 -0.110 C11 971 11 971 C12 C9 C 0 1 Y N N 23.089 36.455 1.939 -0.380 -3.595 -0.537 C12 971 12 971 C13 C10 C 0 1 Y N N 22.771 35.275 2.532 -1.765 -3.686 -0.624 C13 971 13 971 N14 N3 N 0 1 Y N N 22.455 34.263 1.811 -2.523 -2.656 -0.312 N14 971 14 971 N15 N4 N 0 1 Y N N 23.456 37.650 2.399 0.657 -4.459 -0.783 N15 971 15 971 N17 N5 N 0 1 Y N N 23.676 38.486 1.359 1.869 -3.813 -0.519 N17 971 16 971 C18 C11 C 0 1 Y N N 23.436 37.877 0.262 1.644 -2.584 -0.118 C18 971 17 971 C19 C12 C 0 1 Y N N 23.560 38.485 -1.055 2.671 -1.584 0.256 C19 971 18 971 C20 C13 C 0 1 Y N N 23.886 39.802 -1.137 3.919 -2.011 0.704 C20 971 19 971 C21 C14 C 0 1 Y N N 24.000 40.402 -2.346 4.872 -1.067 1.052 C21 971 20 971 C22 C15 C 0 1 Y N N 23.756 39.643 -3.448 4.548 0.275 0.940 C22 971 21 971 C23 C16 C 0 1 Y N N 23.432 38.333 -3.275 3.283 0.635 0.486 C23 971 22 971 N24 N6 N 0 1 Y N N 23.332 37.792 -2.117 2.395 -0.288 0.157 N24 971 23 971 N25 N7 N 0 1 N N N 23.172 37.546 -4.341 2.951 1.980 0.372 N25 971 24 971 C26 C17 C 0 1 N N N 23.436 36.174 -4.034 1.577 2.143 -0.122 C26 971 25 971 C27 C18 C 0 1 N N N 22.856 35.343 -5.152 1.223 3.632 -0.158 C27 971 26 971 N28 N8 N 0 1 N N N 23.572 35.732 -6.349 2.179 4.339 -1.022 N28 971 27 971 C29 C19 C 0 1 N N N 23.255 37.112 -6.656 3.553 4.176 -0.527 C29 971 28 971 C30 C20 C 0 1 N N N 23.828 37.967 -5.549 3.906 2.687 -0.492 C30 971 29 971 H1 H1 H 0 1 N N N 22.655 35.465 -1.253 -0.246 -0.370 0.541 H1 971 30 971 H2 H2 H 0 1 N N N 22.319 34.053 -2.001 -4.504 -0.909 -0.857 H2 971 31 971 H3 H3 H 0 1 N N N 20.697 33.347 -1.687 -4.466 -1.804 0.683 H3 971 32 971 H4 H4 H 0 1 N N N 21.372 32.397 1.695 -2.578 0.472 -1.462 H4 971 33 971 H5 H5 H 0 1 N N N 20.114 32.713 0.453 -1.589 1.124 -0.135 H5 971 34 971 H6 H6 H 0 1 N N N 21.695 28.783 -0.795 -5.304 3.573 0.173 H6 971 35 971 H7 H7 H 0 1 N N N 21.446 29.317 -2.492 -6.658 2.429 0.010 H7 971 36 971 H8 H8 H 0 1 N N N 23.100 29.295 -1.790 -5.977 2.780 1.617 H8 971 37 971 H9 H9 H 0 1 N N N 21.823 31.702 -3.021 -5.087 0.164 1.938 H9 971 38 971 H10 H10 H 0 1 N N N 23.357 31.906 -2.109 -6.221 0.035 0.575 H10 971 39 971 H11 H11 H 0 1 N N N 22.784 35.189 3.609 -2.221 -4.608 -0.950 H11 971 40 971 H16 H12 H 0 1 N N N 23.554 37.892 3.364 0.564 -5.374 -1.091 H16 971 41 971 H12 H13 H 0 1 N N N 24.055 40.372 -0.235 4.141 -3.065 0.780 H12 971 42 971 H13 H14 H 0 1 N N N 24.274 41.443 -2.432 5.847 -1.371 1.402 H13 971 43 971 H14 H15 H 0 1 N N N 23.818 40.071 -4.438 5.268 1.034 1.208 H14 971 44 971 H15 H16 H 0 1 N N N 22.961 35.904 -3.079 1.500 1.727 -1.127 H15 971 45 971 H17 H17 H 0 1 N N N 24.521 36.006 -3.964 0.887 1.621 0.541 H17 971 46 971 H18 H18 H 0 1 N N N 21.782 35.550 -5.265 0.215 3.757 -0.552 H18 971 47 971 H19 H19 H 0 1 N N N 23.004 34.272 -4.949 1.273 4.042 0.851 H19 971 48 971 H20 H20 H 0 1 N N N 23.296 35.146 -7.111 1.938 5.315 -1.105 H20 971 49 971 H22 H22 H 0 1 N N N 23.704 37.395 -7.620 4.242 4.698 -1.191 H22 971 50 971 H23 H23 H 0 1 N N N 22.164 37.244 -6.706 3.629 4.592 0.477 H23 971 51 971 H24 H24 H 0 1 N N N 24.914 37.810 -5.468 4.915 2.562 -0.098 H24 971 52 971 H25 H25 H 0 1 N N N 23.624 39.030 -5.743 3.856 2.278 -1.501 H25 971 53 # # 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 971 C29 N28 SING N N 1 971 C29 C30 SING N N 2 971 N28 C27 SING N N 3 971 C30 N25 SING N N 4 971 C27 C26 SING N N 5 971 N25 C26 SING N N 6 971 N25 C23 SING N N 7 971 C22 C23 DOUB Y N 8 971 C22 C21 SING Y N 9 971 C23 N24 SING Y N 10 971 C21 C20 DOUB Y N 11 971 N24 C19 DOUB Y N 12 971 C3 C4 SING N N 13 971 C3 N2 SING N N 14 971 C1 N2 SING N N 15 971 C4 N5 SING N N 16 971 C20 C19 SING Y N 17 971 N2 C7 SING N N 18 971 C19 C18 SING N N 19 971 C10 C9 DOUB Y N 20 971 C10 C11 SING Y N 21 971 N5 C9 SING N N 22 971 N5 C6 SING N N 23 971 C7 C6 SING N N 24 971 C7 O8 DOUB N N 25 971 C18 C11 SING Y N 26 971 C18 N17 DOUB Y N 27 971 C9 N14 SING Y N 28 971 C11 C12 DOUB Y N 29 971 N17 N15 SING Y N 30 971 N14 C13 DOUB Y N 31 971 C12 N15 SING Y N 32 971 C12 C13 SING Y N 33 971 C10 H1 SING N N 34 971 C4 H2 SING N N 35 971 C4 H3 SING N N 36 971 C6 H4 SING N N 37 971 C6 H5 SING N N 38 971 C1 H6 SING N N 39 971 C1 H7 SING N N 40 971 C1 H8 SING N N 41 971 C3 H9 SING N N 42 971 C3 H10 SING N N 43 971 C13 H11 SING N N 44 971 N15 H16 SING N N 45 971 C20 H12 SING N N 46 971 C21 H13 SING N N 47 971 C22 H14 SING N N 48 971 C26 H15 SING N N 49 971 C26 H17 SING N N 50 971 C27 H18 SING N N 51 971 C27 H19 SING N N 52 971 N28 H20 SING N N 53 971 C29 H22 SING N N 54 971 C29 H23 SING N N 55 971 C30 H24 SING N N 56 971 C30 H25 SING N N 57 # # 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 971 SMILES ACDLabs 12.01 "C5(CN(c1ncc2c(c1)c(nn2)c3cccc(n3)N4CCNCC4)CCN5C)=O" 971 InChI InChI 1.03 "InChI=1S/C20H24N8O/c1-26-9-10-28(13-19(26)29)18-11-14-16(12-22-18)24-25-20(14)15-3-2-4-17(23-15)27-7-5-21-6-8-27/h2-4,11-12,21H,5-10,13H2,1H3,(H,24,25)" 971 InChIKey InChI 1.03 WPAGZAPRFWIYJS-UHFFFAOYSA-N 971 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1=O)c2cc3c([nH]nc3c4cccc(n4)N5CCNCC5)cn2" 971 SMILES CACTVS 3.385 "CN1CCN(CC1=O)c2cc3c([nH]nc3c4cccc(n4)N5CCNCC5)cn2" 971 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1=O)c2cc3c(cn2)[nH]nc3c4cccc(n4)N5CCNCC5" 971 SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1=O)c2cc3c(cn2)[nH]nc3c4cccc(n4)N5CCNCC5" # # 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 971 "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one" 971 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-methyl-4-[3-(6-piperazin-1-ylpyridin-2-yl)-1~{H}-pyrazolo[3,4-c]pyridin-5-yl]piperazin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 971 "Create component" 2017-04-04 RCSB 971 "Initial release" 2018-04-18 RCSB 971 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 971 _pdbx_chem_comp_synonyms.name Cpd1 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##