data_7G7 # _chem_comp.id 7G7 _chem_comp.name "6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H37 F N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-19 _chem_comp.pdbx_modified_date 2017-05-19 _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 624.708 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7G7 _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 5P9H _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 7G7 C1 C1 C 0 1 Y N N 12.717 -8.945 -14.410 -0.514 0.958 1.096 C1 7G7 1 7G7 C2 C2 C 0 1 Y N N 11.390 -8.606 -14.767 -0.488 2.348 1.243 C2 7G7 2 7G7 C3 C3 C 0 1 Y N N 10.308 -9.115 -14.067 -1.644 3.069 1.026 C3 7G7 3 7G7 C7 C4 C 0 1 N N N 14.281 -10.343 -12.896 -1.806 -1.140 0.560 C7 7G7 4 7G7 C9 C5 C 0 1 N N N 13.854 -8.381 -15.214 0.705 0.144 1.326 C9 7G7 5 7G7 C11 C6 C 0 1 N N N 12.119 -10.682 -10.326 -5.140 1.345 0.023 C11 7G7 6 7G7 C12 C7 C 0 1 Y N N 12.314 -11.660 -9.227 -6.409 0.720 -0.365 C12 7G7 7 7G7 C13 C8 C 0 1 Y N N 12.184 -13.052 -9.562 -6.432 -0.681 -0.563 C13 7G7 8 7G7 C14 C9 C 0 1 N N N 11.750 -13.449 -10.910 -5.192 -1.434 -0.372 C14 7G7 9 7G7 C16 C10 C 0 1 Y N N 12.788 -11.310 -7.937 -7.577 1.464 -0.539 C16 7G7 10 7G7 C19 C11 C 0 1 Y N N 12.447 -14.024 -8.594 -7.624 -1.306 -0.931 C19 7G7 11 7G7 C22 C12 C 0 1 N N N 13.171 -14.733 -6.283 -10.051 -1.228 -1.496 C22 7G7 12 7G7 C24 C13 C 0 1 N N N 14.481 -15.456 -6.618 -11.161 -0.182 -1.616 C24 7G7 13 7G7 N26 N1 N 0 1 N N N 15.011 -8.111 -14.637 0.629 -1.167 1.297 N26 7G7 14 7G7 C30 C14 C 0 1 N N N 13.710 -8.132 -16.607 1.937 0.785 1.569 C30 7G7 15 7G7 C31 C15 C 0 1 N N N 17.360 -7.396 -14.584 1.655 -3.417 1.473 C31 7G7 16 7G7 C34 C16 C 0 1 Y N N 13.650 -7.623 -19.673 5.359 0.433 1.163 C34 7G7 17 7G7 C35 C17 C 0 1 Y N N 12.439 -8.273 -19.382 5.170 -0.299 -0.005 C35 7G7 18 7G7 N4 N2 N 0 1 Y N N 10.507 -9.932 -13.044 -2.766 2.466 0.683 N4 7G7 19 7G7 C5 C18 C 0 1 Y N N 11.729 -10.307 -12.663 -2.837 1.153 0.533 C5 7G7 20 7G7 C6 C19 C 0 1 Y N N 12.897 -9.843 -13.320 -1.719 0.354 0.733 C6 7G7 21 7G7 O8 O1 O 0 1 N N N 15.053 -9.378 -12.161 -2.357 -1.725 1.742 O8 7G7 22 7G7 N10 N3 N 0 1 N N N 11.830 -11.176 -11.574 -4.049 0.564 0.169 N10 7G7 23 7G7 N15 N4 N 0 1 N N N 11.607 -12.535 -11.826 -4.102 -0.816 -0.028 N15 7G7 24 7G7 C17 C20 C 0 1 Y N N 13.051 -12.303 -7.009 -8.744 0.822 -0.904 C17 7G7 25 7G7 C18 C21 C 0 1 Y N N 12.880 -13.658 -7.319 -8.765 -0.552 -1.098 C18 7G7 26 7G7 O20 O2 O 0 1 N N N 12.325 -9.479 -10.153 -5.071 2.547 0.204 O20 7G7 27 7G7 F21 F1 F 0 1 N N N 12.981 -10.027 -7.565 -7.566 2.802 -0.352 F21 7G7 28 7G7 C23 C22 C 0 1 N N N 12.016 -15.741 -6.238 -10.435 -2.260 -0.434 C23 7G7 29 7G7 C25 C23 C 0 1 N N N 13.343 -14.136 -4.887 -9.864 -1.929 -2.843 C25 7G7 30 7G7 N27 N5 N 0 1 N N N 16.111 -7.606 -15.334 1.765 -1.957 1.510 N27 7G7 31 7G7 C28 C24 C 0 1 N N N 16.001 -7.362 -16.680 2.959 -1.380 1.750 C28 7G7 32 7G7 C29 C25 C 0 1 N N N 14.756 -7.627 -17.348 3.059 0.034 1.775 C29 7G7 33 7G7 O32 O3 O 0 1 N N N 16.950 -6.923 -17.325 3.948 -2.070 1.937 O32 7G7 34 7G7 N33 N6 N 0 1 N N N 14.673 -7.379 -18.737 4.286 0.651 2.021 N33 7G7 35 7G7 C36 C26 C 0 1 Y N N 11.504 -8.452 -20.396 6.245 -0.508 -0.849 C36 7G7 36 7G7 C37 C27 C 0 1 Y N N 11.799 -7.972 -21.683 7.478 0.024 -0.496 C37 7G7 37 7G7 C38 C28 C 0 1 Y N N 13.019 -7.335 -21.905 7.594 0.740 0.678 C38 7G7 38 7G7 N39 N7 N 0 1 Y N N 13.883 -7.182 -20.914 6.552 0.920 1.467 N39 7G7 39 7G7 C40 C29 C 0 1 N N N 10.789 -8.148 -22.795 8.678 -0.180 -1.385 C40 7G7 40 7G7 C41 C30 C 0 1 N N N 10.488 -6.825 -23.538 9.216 1.181 -1.838 C41 7G7 41 7G7 C42 C31 C 0 1 N N N 9.431 -7.054 -24.637 10.469 0.970 -2.690 C42 7G7 42 7G7 N43 N8 N 0 1 N N N 9.812 -8.183 -25.521 11.485 0.259 -1.903 N43 7G7 43 7G7 C44 C32 C 0 1 N N N 10.073 -9.462 -24.817 11.008 -1.069 -1.497 C44 7G7 44 7G7 C45 C33 C 0 1 N N N 11.182 -9.286 -23.761 9.770 -0.921 -0.609 C45 7G7 45 7G7 C46 C34 C 0 1 N N N 8.822 -8.363 -26.593 12.751 0.162 -2.641 C46 7G7 46 7G7 H1 H1 H 0 1 N N N 11.218 -7.939 -15.599 0.426 2.851 1.524 H1 7G7 47 7G7 H2 H2 H 0 1 N N N 9.303 -8.846 -14.356 -1.630 4.143 1.138 H2 7G7 48 7G7 H3 H3 H 0 1 N N N 14.148 -11.233 -12.264 -2.445 -1.371 -0.292 H3 7G7 49 7G7 H4 H4 H 0 1 N N N 14.842 -10.617 -13.802 -0.808 -1.544 0.386 H4 7G7 50 7G7 H5 H5 H 0 1 N N N 11.552 -14.486 -11.137 -5.183 -2.505 -0.516 H5 7G7 51 7G7 H6 H6 H 0 1 N N N 12.314 -15.068 -8.835 -7.651 -2.374 -1.085 H6 7G7 52 7G7 H7 H7 H 0 1 N N N 14.678 -16.229 -5.861 -11.295 0.317 -0.656 H7 7G7 53 7G7 H8 H8 H 0 1 N N N 14.397 -15.926 -7.609 -10.888 0.553 -2.372 H8 7G7 54 7G7 H9 H9 H 0 1 N N N 15.308 -14.731 -6.625 -12.092 -0.671 -1.903 H9 7G7 55 7G7 H10 H10 H 0 1 N N N 12.767 -8.342 -17.091 1.994 1.863 1.591 H10 7G7 56 7G7 H11 H11 H 0 1 N N N 17.212 -7.689 -13.534 0.622 -3.699 1.267 H11 7G7 57 7G7 H12 H12 H 0 1 N N N 18.160 -8.008 -15.026 2.302 -3.810 0.688 H12 7G7 58 7G7 H13 H13 H 0 1 N N N 17.642 -6.334 -14.631 1.959 -3.829 2.435 H13 7G7 59 7G7 H14 H14 H 0 1 N N N 12.236 -8.629 -18.383 4.196 -0.699 -0.249 H14 7G7 60 7G7 H15 H15 H 0 1 N N N 15.895 -9.754 -11.932 -2.442 -2.687 1.702 H15 7G7 61 7G7 H16 H16 H 0 1 N N N 13.396 -12.026 -6.024 -9.649 1.395 -1.040 H16 7G7 62 7G7 H17 H17 H 0 1 N N N 12.233 -16.515 -5.487 -9.644 -3.005 -0.349 H17 7G7 63 7G7 H18 H18 H 0 1 N N N 11.085 -15.220 -5.969 -10.569 -1.761 0.526 H18 7G7 64 7G7 H19 H19 H 0 1 N N N 11.901 -16.211 -7.226 -11.366 -2.749 -0.722 H19 7G7 65 7G7 H20 H20 H 0 1 N N N 13.552 -14.941 -4.167 -10.795 -2.418 -3.131 H20 7G7 66 7G7 H21 H21 H 0 1 N N N 14.181 -13.424 -4.894 -9.590 -1.194 -3.600 H21 7G7 67 7G7 H22 H22 H 0 1 N N N 12.420 -13.613 -4.596 -9.073 -2.674 -2.758 H22 7G7 68 7G7 H23 H23 H 0 1 N N N 15.490 -6.953 -19.126 4.391 1.232 2.790 H23 7G7 69 7G7 H24 H24 H 0 1 N N N 10.567 -8.951 -20.197 6.128 -1.073 -1.762 H24 7G7 70 7G7 H25 H25 H 0 1 N N N 13.260 -6.965 -22.890 8.552 1.156 0.957 H25 7G7 71 7G7 H26 H26 H 0 1 N N N 9.846 -8.457 -22.320 8.389 -0.766 -2.258 H26 7G7 72 7G7 H27 H27 H 0 1 N N N 11.414 -6.449 -23.998 8.457 1.694 -2.428 H27 7G7 73 7G7 H28 H28 H 0 1 N N N 10.109 -6.084 -22.819 9.466 1.782 -0.964 H28 7G7 74 7G7 H29 H29 H 0 1 N N N 9.339 -6.140 -25.242 10.215 0.380 -3.571 H29 7G7 75 7G7 H30 H30 H 0 1 N N N 8.464 -7.280 -24.163 10.863 1.937 -3.002 H30 7G7 76 7G7 H32 H32 H 0 1 N N N 9.150 -9.795 -24.320 10.751 -1.649 -2.383 H32 7G7 77 7G7 H33 H33 H 0 1 N N N 10.389 -10.219 -25.549 11.793 -1.582 -0.942 H33 7G7 78 7G7 H34 H34 H 0 1 N N N 11.304 -10.222 -23.196 10.029 -0.353 0.284 H34 7G7 79 7G7 H35 H35 H 0 1 N N N 12.129 -9.033 -24.261 9.408 -1.908 -0.322 H35 7G7 80 7G7 H36 H36 H 0 1 N N N 8.648 -7.401 -27.097 12.605 -0.445 -3.534 H36 7G7 81 7G7 H37 H37 H 0 1 N N N 9.200 -9.096 -27.321 13.081 1.160 -2.929 H37 7G7 82 7G7 H38 H38 H 0 1 N N N 7.878 -8.727 -26.162 13.507 -0.302 -2.006 H38 7G7 83 # 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 7G7 C46 N43 SING N N 1 7G7 N43 C44 SING N N 2 7G7 N43 C42 SING N N 3 7G7 C44 C45 SING N N 4 7G7 C42 C41 SING N N 5 7G7 C45 C40 SING N N 6 7G7 C41 C40 SING N N 7 7G7 C40 C37 SING N N 8 7G7 C38 C37 DOUB Y N 9 7G7 C38 N39 SING Y N 10 7G7 C37 C36 SING Y N 11 7G7 N39 C34 DOUB Y N 12 7G7 C36 C35 DOUB Y N 13 7G7 C34 C35 SING Y N 14 7G7 C34 N33 SING N N 15 7G7 N33 C29 SING N N 16 7G7 C29 C28 SING N N 17 7G7 C29 C30 DOUB N N 18 7G7 O32 C28 DOUB N N 19 7G7 C28 N27 SING N N 20 7G7 C30 C9 SING N N 21 7G7 N27 N26 SING N N 22 7G7 N27 C31 SING N N 23 7G7 C9 N26 DOUB N N 24 7G7 C9 C1 SING N N 25 7G7 C2 C1 DOUB Y N 26 7G7 C2 C3 SING Y N 27 7G7 C1 C6 SING Y N 28 7G7 C3 N4 DOUB Y N 29 7G7 C6 C7 SING N N 30 7G7 C6 C5 DOUB Y N 31 7G7 N4 C5 SING Y N 32 7G7 C7 O8 SING N N 33 7G7 C5 N10 SING N N 34 7G7 N15 N10 SING N N 35 7G7 N15 C14 DOUB N N 36 7G7 N10 C11 SING N N 37 7G7 C14 C13 SING N N 38 7G7 C11 O20 DOUB N N 39 7G7 C11 C12 SING N N 40 7G7 C13 C12 DOUB Y N 41 7G7 C13 C19 SING Y N 42 7G7 C12 C16 SING Y N 43 7G7 C19 C18 DOUB Y N 44 7G7 C16 F21 SING N N 45 7G7 C16 C17 DOUB Y N 46 7G7 C18 C17 SING Y N 47 7G7 C18 C22 SING N N 48 7G7 C24 C22 SING N N 49 7G7 C22 C23 SING N N 50 7G7 C22 C25 SING N N 51 7G7 C2 H1 SING N N 52 7G7 C3 H2 SING N N 53 7G7 C7 H3 SING N N 54 7G7 C7 H4 SING N N 55 7G7 C14 H5 SING N N 56 7G7 C19 H6 SING N N 57 7G7 C24 H7 SING N N 58 7G7 C24 H8 SING N N 59 7G7 C24 H9 SING N N 60 7G7 C30 H10 SING N N 61 7G7 C31 H11 SING N N 62 7G7 C31 H12 SING N N 63 7G7 C31 H13 SING N N 64 7G7 C35 H14 SING N N 65 7G7 O8 H15 SING N N 66 7G7 C17 H16 SING N N 67 7G7 C23 H17 SING N N 68 7G7 C23 H18 SING N N 69 7G7 C23 H19 SING N N 70 7G7 C25 H20 SING N N 71 7G7 C25 H21 SING N N 72 7G7 C25 H22 SING N N 73 7G7 N33 H23 SING N N 74 7G7 C36 H24 SING N N 75 7G7 C38 H25 SING N N 76 7G7 C40 H26 SING N N 77 7G7 C41 H27 SING N N 78 7G7 C41 H28 SING N N 79 7G7 C42 H29 SING N N 80 7G7 C42 H30 SING N N 81 7G7 C44 H32 SING N N 82 7G7 C44 H33 SING N N 83 7G7 C45 H34 SING N N 84 7G7 C45 H35 SING N N 85 7G7 C46 H36 SING N N 86 7G7 C46 H37 SING N N 87 7G7 C46 H38 SING N N 88 # 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 7G7 InChI InChI 1.03 "InChI=1S/C34H37FN8O3/c1-34(2,3)23-14-22-18-38-43(33(46)30(22)26(35)15-23)31-25(19-44)24(8-11-36-31)27-16-28(32(45)42(5)40-27)39-29-7-6-21(17-37-29)20-9-12-41(4)13-10-20/h6-8,11,14-18,20,44H,9-10,12-13,19H2,1-5H3,(H,37,39)" 7G7 InChIKey InChI 1.03 YPYHTXOIYCWSMJ-UHFFFAOYSA-N 7G7 SMILES_CANONICAL CACTVS 3.385 "CN1CCC(CC1)c2ccc(NC3=CC(=NN(C)C3=O)c4ccnc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO)nc2" 7G7 SMILES CACTVS 3.385 "CN1CCC(CC1)c2ccc(NC3=CC(=NN(C)C3=O)c4ccnc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO)nc2" 7G7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=NN(C(=O)C(=C4)Nc5ccc(cn5)C6CCN(CC6)C)C)CO" 7G7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=NN(C(=O)C(=C4)Nc5ccc(cn5)C6CCN(CC6)C)C)CO" # 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 7G7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-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 7G7 "Create component" 2016-10-19 RCSB 7G7 "Initial release" 2017-05-24 RCSB #