data_B7Z # _chem_comp.id B7Z _chem_comp.name "8-[4-[2-(4-propanoylpiperazin-1-yl)ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-20 _chem_comp.pdbx_modified_date 2019-09-05 _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 381.432 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B7Z _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 6EIN _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 B7Z C1 C1 C 0 1 N N N 87.962 63.398 13.230 -5.368 2.372 0.382 C1 B7Z 1 B7Z C2 C2 C 0 1 Y N N 86.560 65.180 12.895 -4.654 0.203 0.007 C2 B7Z 2 B7Z C3 C3 C 0 1 Y N N 87.443 66.052 13.564 -5.935 -0.289 0.340 C3 B7Z 3 B7Z C4 C4 C 0 1 Y N N 87.175 67.416 13.588 -6.164 -1.663 0.288 C4 B7Z 4 B7Z C5 C5 C 0 1 Y N N 86.039 67.865 12.944 -5.127 -2.491 -0.088 C5 B7Z 5 B7Z C6 C6 C 0 1 Y N N 85.353 65.736 12.353 -3.660 -0.717 -0.365 C6 B7Z 6 B7Z N1 N1 N 0 1 N N N 86.834 63.832 12.717 -4.433 1.537 0.040 N1 B7Z 7 B7Z O3 O1 O 0 1 N N N 77.709 56.717 13.872 7.841 0.090 1.593 O3 B7Z 8 B7Z C7 C7 C 0 1 Y N N 84.087 63.620 11.994 -1.232 -0.986 -0.616 C7 B7Z 9 B7Z N N2 N 0 1 N N N 88.841 64.154 13.940 -6.625 1.989 0.728 N B7Z 10 B7Z C C8 C 0 1 N N N 88.664 65.511 14.189 -6.971 0.679 0.728 C B7Z 11 B7Z C10 C9 C 0 1 N N N 81.146 61.653 12.483 1.922 -0.234 0.209 C10 B7Z 12 B7Z C11 C10 C 0 1 N N N 80.553 59.467 13.354 4.050 0.210 -0.858 C11 B7Z 13 B7Z C12 C11 C 0 1 N N N 79.982 58.117 12.978 5.473 -0.327 -1.036 C12 B7Z 14 B7Z C13 C12 C 0 1 N N N 77.564 57.562 13.003 7.327 0.156 0.496 C13 B7Z 15 B7Z C14 C13 C 0 1 N N N 76.197 57.850 12.426 8.042 0.856 -0.631 C14 B7Z 16 B7Z C15 C14 C 0 1 N N N 75.238 58.313 13.497 9.385 1.389 -0.129 C15 B7Z 17 B7Z C19 C15 C 0 1 N N N 78.438 59.272 11.455 5.400 -1.084 1.372 C19 B7Z 18 B7Z C20 C16 C 0 1 N N N 79.058 60.583 11.880 3.978 -0.517 1.455 C20 B7Z 19 B7Z C21 C17 C 0 1 Y N N 82.200 64.589 11.433 -0.765 1.047 -1.394 C21 B7Z 20 B7Z C8 C18 C 0 1 Y N N 82.801 63.327 11.619 -0.221 -0.193 -1.039 C8 B7Z 21 B7Z C9 C19 C 0 1 N N N 82.204 61.957 11.434 1.234 -0.576 -1.115 C9 B7Z 22 B7Z N2 N3 N 0 1 Y N N 85.146 67.064 12.347 -3.935 -2.008 -0.396 N2 B7Z 23 B7Z N3 N4 N 0 1 Y N N 84.208 64.964 12.003 -2.382 -0.267 -0.701 N3 B7Z 24 B7Z N4 N5 N 0 1 N N N 80.466 60.383 12.217 3.340 -0.608 0.135 N4 B7Z 25 B7Z N5 N6 N 0 1 N N N 78.598 58.272 12.516 6.115 -0.397 0.286 N5 B7Z 26 B7Z N7 N7 N 0 1 Y N N 83.042 65.587 11.657 -2.056 1.006 -1.187 N7 B7Z 27 B7Z O O2 O 0 1 N N N 89.389 66.181 14.920 -8.094 0.320 1.027 O B7Z 28 B7Z H1 H1 H 0 1 N N N 88.211 62.359 13.076 -5.133 3.426 0.395 H1 B7Z 29 B7Z H2 H2 H 0 1 N N N 87.835 68.104 14.095 -7.133 -2.071 0.537 H2 B7Z 30 B7Z H3 H3 H 0 1 N N N 85.859 68.930 12.920 -5.291 -3.558 -0.132 H3 B7Z 31 B7Z H4 H4 H 0 1 N N N 84.860 62.907 12.237 -1.142 -2.007 -0.276 H4 B7Z 32 B7Z H5 H5 H 0 1 N N N 89.660 63.710 14.303 -7.280 2.659 0.979 H5 B7Z 33 B7Z H6 H6 H 0 1 N N N 81.628 61.599 13.470 1.837 0.836 0.396 H6 B7Z 34 B7Z H7 H7 H 0 1 N N N 80.401 62.463 12.483 1.443 -0.783 1.020 H7 B7Z 35 B7Z H8 H8 H 0 1 N N N 81.607 59.348 13.646 4.092 1.244 -0.514 H8 B7Z 36 B7Z H9 H9 H 0 1 N N N 79.983 59.881 14.199 3.522 0.165 -1.810 H9 B7Z 37 B7Z H10 H10 H 0 1 N N N 80.001 57.455 13.856 5.436 -1.323 -1.477 H10 B7Z 38 B7Z H11 H11 H 0 1 N N N 80.588 57.676 12.173 6.038 0.340 -1.686 H11 B7Z 39 B7Z H12 H12 H 0 1 N N N 76.288 58.636 11.662 8.211 0.153 -1.446 H12 B7Z 40 B7Z H13 H13 H 0 1 N N N 75.803 56.933 11.963 7.432 1.686 -0.988 H13 B7Z 41 B7Z H14 H14 H 0 1 N N N 74.254 58.514 13.047 9.902 1.895 -0.944 H14 B7Z 42 B7Z H15 H15 H 0 1 N N N 75.138 57.530 14.263 9.216 2.092 0.686 H15 B7Z 43 B7Z H16 H16 H 0 1 N N N 75.624 59.233 13.962 9.995 0.559 0.228 H16 B7Z 44 B7Z H17 H17 H 0 1 N N N 77.367 59.424 11.256 5.918 -0.915 2.316 H17 B7Z 45 B7Z H18 H18 H 0 1 N N N 78.934 58.915 10.540 5.356 -2.153 1.161 H18 B7Z 46 B7Z H19 H19 H 0 1 N N N 78.980 61.307 11.056 3.400 -1.090 2.180 H19 B7Z 47 B7Z H20 H20 H 0 1 N N N 78.524 60.970 12.760 4.021 0.527 1.766 H20 B7Z 48 B7Z H21 H21 H 0 1 N N N 81.169 64.726 11.141 -0.212 1.895 -1.770 H21 B7Z 49 B7Z H22 H22 H 0 1 N N N 81.742 61.902 10.437 1.713 -0.027 -1.925 H22 B7Z 50 B7Z H23 H23 H 0 1 N N N 83.005 61.207 11.509 1.319 -1.647 -1.301 H23 B7Z 51 # # 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 B7Z C21 C8 SING Y N 1 B7Z C21 N7 DOUB Y N 2 B7Z C9 C8 SING N N 3 B7Z C9 C10 SING N N 4 B7Z C19 C20 SING N N 5 B7Z C19 N5 SING N N 6 B7Z C8 C7 DOUB Y N 7 B7Z N7 N3 SING Y N 8 B7Z C20 N4 SING N N 9 B7Z C7 N3 SING Y N 10 B7Z N3 C6 SING N N 11 B7Z N4 C10 SING N N 12 B7Z N4 C11 SING N N 13 B7Z N2 C6 DOUB Y N 14 B7Z N2 C5 SING Y N 15 B7Z C6 C2 SING Y N 16 B7Z C14 C13 SING N N 17 B7Z C14 C15 SING N N 18 B7Z N5 C12 SING N N 19 B7Z N5 C13 SING N N 20 B7Z N1 C2 SING N N 21 B7Z N1 C1 DOUB N N 22 B7Z C2 C3 DOUB Y N 23 B7Z C5 C4 DOUB Y N 24 B7Z C12 C11 SING N N 25 B7Z C13 O3 DOUB N N 26 B7Z C1 N SING N N 27 B7Z C3 C4 SING Y N 28 B7Z C3 C SING N N 29 B7Z N C SING N N 30 B7Z C O DOUB N N 31 B7Z C1 H1 SING N N 32 B7Z C4 H2 SING N N 33 B7Z C5 H3 SING N N 34 B7Z C7 H4 SING N N 35 B7Z N H5 SING N N 36 B7Z C10 H6 SING N N 37 B7Z C10 H7 SING N N 38 B7Z C11 H8 SING N N 39 B7Z C11 H9 SING N N 40 B7Z C12 H10 SING N N 41 B7Z C12 H11 SING N N 42 B7Z C14 H12 SING N N 43 B7Z C14 H13 SING N N 44 B7Z C15 H14 SING N N 45 B7Z C15 H15 SING N N 46 B7Z C15 H16 SING N N 47 B7Z C19 H17 SING N N 48 B7Z C19 H18 SING N N 49 B7Z C20 H19 SING N N 50 B7Z C20 H20 SING N N 51 B7Z C21 H21 SING N N 52 B7Z C9 H22 SING N N 53 B7Z C9 H23 SING N N 54 # # 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 B7Z InChI InChI 1.03 "InChI=1S/C19H23N7O2/c1-2-16(27)25-9-7-24(8-10-25)6-4-14-11-23-26(12-14)18-17-15(3-5-20-18)19(28)22-13-21-17/h3,5,11-13H,2,4,6-10H2,1H3,(H,21,22,28)" B7Z InChIKey InChI 1.03 NWZZGCCTCMQFDY-UHFFFAOYSA-N B7Z SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCN(CC1)CCc2cnn(c2)c3nccc4C(=O)NC=Nc34" B7Z SMILES CACTVS 3.385 "CCC(=O)N1CCN(CC1)CCc2cnn(c2)c3nccc4C(=O)NC=Nc34" B7Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCN(CC1)CCc2cnn(c2)c3c4c(ccn3)C(=O)NC=N4" B7Z SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCN(CC1)CCc2cnn(c2)c3c4c(ccn3)C(=O)NC=N4" # _pdbx_chem_comp_identifier.comp_id B7Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "8-[4-[2-(4-propanoylpiperazin-1-yl)ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-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 B7Z "Create component" 2017-09-20 EBI B7Z "Other modification" 2017-10-04 EBI B7Z "Initial release" 2018-05-02 RCSB B7Z "Other modification" 2018-08-31 RCSB B7Z "Other modification" 2019-09-05 PDBE ##