data_G7T # _chem_comp.id G7T _chem_comp.name "~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 F4 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-04 _chem_comp.pdbx_modified_date 2018-09-28 _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 528.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G7T _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 6HJJ _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 G7T C10 C1 C 0 1 Y N N 7.680 -28.488 -7.491 3.159 -0.236 -0.573 C10 G7T 1 G7T C13 C2 C 0 1 Y N N 7.927 -26.990 -9.356 1.584 1.351 0.296 C13 G7T 2 G7T C15 C3 C 0 1 N N N 9.602 -25.153 -9.538 -0.769 1.006 0.291 C15 G7T 3 G7T C17 C4 C 0 1 N N N 10.825 -23.116 -9.725 -3.168 0.391 0.173 C17 G7T 4 G7T C20 C5 C 0 1 Y N N 13.895 -20.873 -9.152 -7.021 0.517 0.004 C20 G7T 5 G7T C21 C6 C 0 1 Y N N 14.221 -19.612 -8.681 -8.089 -0.352 -0.059 C21 G7T 6 G7T C22 C7 C 0 1 N N N 15.648 -19.038 -8.973 -9.495 0.188 -0.111 C22 G7T 7 G7T C26 C8 C 0 1 Y N N 13.301 -18.884 -7.965 -7.872 -1.722 -0.075 C26 G7T 8 G7T C28 C9 C 0 1 Y N N 12.034 -19.404 -7.708 -6.580 -2.227 -0.027 C28 G7T 9 G7T N01 N1 N 0 1 N N N 4.160 -30.406 -9.789 6.038 2.886 -0.428 N01 G7T 10 G7T C02 C10 C 0 1 Y N N 3.743 -30.853 -8.467 7.050 1.947 -0.379 C02 G7T 11 G7T N03 N2 N 0 1 Y N N 2.749 -31.793 -8.392 8.318 2.302 -0.565 N03 G7T 12 G7T C04 C11 C 0 1 Y N N 2.330 -32.241 -7.186 9.290 1.408 -0.519 C04 G7T 13 G7T N05 N3 N 0 1 Y N N 2.862 -31.798 -6.031 9.072 0.132 -0.291 N05 G7T 14 G7T C06 C12 C 0 1 Y N N 3.847 -30.858 -5.993 7.834 -0.322 -0.093 C06 G7T 15 G7T C07 C13 C 0 1 Y N N 4.337 -30.340 -7.266 6.766 0.595 -0.126 C07 G7T 16 G7T C08 C14 C 0 1 Y N N 5.360 -29.411 -6.867 5.550 -0.176 0.129 C08 G7T 17 G7T C09 C15 C 0 1 Y N N 6.273 -28.543 -7.751 4.168 0.357 0.186 C09 G7T 18 G7T C11 C16 C 0 1 N N N 8.347 -29.258 -6.352 3.472 -1.419 -1.452 C11 G7T 19 G7T C12 C17 C 0 1 Y N N 8.485 -27.723 -8.282 1.874 0.259 -0.515 C12 G7T 20 G7T N14 N4 N 0 1 N N N 8.810 -26.164 -10.188 0.280 1.850 0.353 N14 G7T 21 G7T C16 C18 C 0 1 N N N 10.541 -24.265 -10.329 -2.173 1.551 0.239 C16 G7T 22 G7T C18 C19 C 0 1 N N N 12.296 -22.798 -9.441 -4.572 0.935 0.121 C18 G7T 23 G7T C19 C20 C 0 1 Y N N 12.650 -21.384 -8.901 -5.716 0.014 0.053 C19 G7T 24 G7T F23 F1 F 0 1 N N N 15.895 -18.048 -8.141 -10.115 -0.240 -1.290 F23 G7T 25 G7T F24 F2 F 0 1 N N N 15.686 -18.601 -10.222 -10.216 -0.282 0.992 F24 G7T 26 G7T F25 F3 F 0 1 N N N 16.530 -19.988 -8.802 -9.459 1.586 -0.083 F25 G7T 27 G7T F27 F4 F 0 1 N N N 13.619 -17.686 -7.520 -8.923 -2.568 -0.138 F27 G7T 28 G7T C29 C21 C 0 1 Y N N 11.705 -20.648 -8.175 -5.504 -1.369 0.036 C29 G7T 29 G7T O30 O1 O 0 1 N N N 13.148 -23.598 -9.628 -4.759 2.134 0.135 O30 G7T 30 G7T O31 O2 O 0 1 N N N 9.535 -24.992 -8.315 -0.582 -0.192 0.276 O31 G7T 31 G7T C32 C22 C 0 1 Y N N 6.570 -27.037 -9.604 2.589 1.946 1.049 C32 G7T 32 G7T C33 C23 C 0 1 Y N N 5.738 -27.826 -8.794 3.875 1.452 0.998 C33 G7T 33 G7T N34 N5 N 0 1 Y N N 5.433 -29.404 -5.491 5.908 -1.427 0.298 N34 G7T 34 G7T N35 N6 N 0 1 Y N N 4.541 -30.257 -4.991 7.295 -1.548 0.160 N35 G7T 35 G7T C36 C24 C 0 1 N N N 4.457 -30.428 -3.536 8.053 -2.796 0.285 C36 G7T 36 G7T C37 C25 C 0 1 N N N 3.948 -31.793 -3.087 7.828 -3.392 1.675 C37 G7T 37 G7T C38 C26 C 0 1 N N N 3.676 -29.252 -2.977 7.579 -3.788 -0.779 C38 G7T 38 G7T H171 H1 H 0 0 N N N 10.432 -22.307 -10.359 -2.976 -0.203 -0.721 H171 G7T 39 G7T H1 H2 H 0 1 N N N 10.298 -23.115 -8.760 -3.054 -0.237 1.057 H1 G7T 40 G7T H201 H3 H 0 0 N N N 14.617 -21.448 -9.713 -7.191 1.583 0.012 H201 G7T 41 G7T H281 H4 H 0 0 N N N 11.315 -18.829 -7.143 -6.418 -3.294 -0.040 H281 G7T 42 G7T H011 H5 H 0 0 N N N 3.625 -30.882 -10.487 6.254 3.830 -0.486 H011 G7T 43 G7T H012 H6 H 0 0 N N N 4.011 -29.420 -9.870 5.111 2.602 -0.405 H012 G7T 44 G7T H041 H7 H 0 0 N N N 1.542 -32.979 -7.148 10.306 1.740 -0.676 H041 G7T 45 G7T H112 H8 H 0 0 N N N 8.360 -28.635 -5.446 3.334 -2.340 -0.884 H112 G7T 46 G7T H111 H9 H 0 0 N N N 7.783 -30.181 -6.154 2.804 -1.420 -2.313 H111 G7T 47 G7T H113 H10 H 0 0 N N N 9.379 -29.512 -6.636 4.505 -1.355 -1.794 H113 G7T 48 G7T H121 H11 H 0 0 N N N 9.547 -27.677 -8.089 1.092 -0.201 -1.099 H121 G7T 49 G7T H141 H12 H 0 0 N N N 8.860 -26.300 -11.178 0.129 2.805 0.438 H141 G7T 50 G7T H161 H13 H 0 0 N N N 10.073 -24.041 -11.299 -2.366 2.144 1.133 H161 G7T 51 G7T H2 H14 H 0 1 N N N 11.481 -24.813 -10.493 -2.287 2.178 -0.645 H2 G7T 52 G7T H291 H15 H 0 0 N N N 10.724 -21.059 -7.985 -4.500 -1.763 0.073 H291 G7T 53 G7T H321 H16 H 0 0 N N N 6.149 -26.468 -10.420 2.361 2.794 1.678 H321 G7T 54 G7T H331 H17 H 0 0 N N N 4.677 -27.869 -8.991 4.656 1.914 1.584 H331 G7T 55 G7T H361 H18 H 0 0 N N N 5.480 -30.336 -3.143 9.114 -2.592 0.144 H361 G7T 56 G7T H373 H19 H 0 0 N N N 3.918 -31.831 -1.988 6.766 -3.596 1.816 H373 G7T 57 G7T H371 H20 H 0 0 N N N 2.936 -31.957 -3.487 8.391 -4.320 1.768 H371 G7T 58 G7T H372 H21 H 0 0 N N N 4.622 -32.577 -3.462 8.165 -2.685 2.433 H372 G7T 59 G7T H381 H22 H 0 0 N N N 3.595 -29.351 -1.884 7.739 -3.363 -1.770 H381 G7T 60 G7T H383 H23 H 0 0 N N N 4.198 -28.315 -3.223 8.142 -4.717 -0.686 H383 G7T 61 G7T H382 H24 H 0 0 N N N 2.669 -29.237 -3.419 6.517 -3.992 -0.638 H382 G7T 62 # 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 G7T C16 C17 SING N N 1 G7T C16 C15 SING N N 2 G7T F24 C22 SING N N 3 G7T N14 C15 SING N N 4 G7T N14 C13 SING N N 5 G7T N01 C02 SING N N 6 G7T C17 C18 SING N N 7 G7T O30 C18 DOUB N N 8 G7T C32 C13 DOUB Y N 9 G7T C32 C33 SING Y N 10 G7T C15 O31 DOUB N N 11 G7T C18 C19 SING N N 12 G7T C13 C12 SING Y N 13 G7T C20 C19 DOUB Y N 14 G7T C20 C21 SING Y N 15 G7T C22 F25 SING N N 16 G7T C22 C21 SING N N 17 G7T C22 F23 SING N N 18 G7T C19 C29 SING Y N 19 G7T C33 C09 DOUB Y N 20 G7T C21 C26 DOUB Y N 21 G7T C02 N03 DOUB Y N 22 G7T C02 C07 SING Y N 23 G7T N03 C04 SING Y N 24 G7T C12 C10 DOUB Y N 25 G7T C29 C28 DOUB Y N 26 G7T C26 C28 SING Y N 27 G7T C26 F27 SING N N 28 G7T C09 C10 SING Y N 29 G7T C09 C08 SING N N 30 G7T C10 C11 SING N N 31 G7T C07 C08 SING Y N 32 G7T C07 C06 DOUB Y N 33 G7T C04 N05 DOUB Y N 34 G7T C08 N34 DOUB Y N 35 G7T N05 C06 SING Y N 36 G7T C06 N35 SING Y N 37 G7T N34 N35 SING Y N 38 G7T N35 C36 SING N N 39 G7T C36 C37 SING N N 40 G7T C36 C38 SING N N 41 G7T C17 H171 SING N N 42 G7T C17 H1 SING N N 43 G7T C20 H201 SING N N 44 G7T C28 H281 SING N N 45 G7T N01 H011 SING N N 46 G7T N01 H012 SING N N 47 G7T C04 H041 SING N N 48 G7T C11 H112 SING N N 49 G7T C11 H111 SING N N 50 G7T C11 H113 SING N N 51 G7T C12 H121 SING N N 52 G7T N14 H141 SING N N 53 G7T C16 H161 SING N N 54 G7T C16 H2 SING N N 55 G7T C29 H291 SING N N 56 G7T C32 H321 SING N N 57 G7T C33 H331 SING N N 58 G7T C36 H361 SING N N 59 G7T C37 H373 SING N N 60 G7T C37 H371 SING N N 61 G7T C37 H372 SING N N 62 G7T C38 H381 SING N N 63 G7T C38 H383 SING N N 64 G7T C38 H382 SING N N 65 # 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 G7T InChI InChI 1.03 "InChI=1S/C26H24F4N6O2/c1-13(2)36-25-22(24(31)32-12-33-25)23(35-36)17-6-5-16(10-14(17)3)34-21(38)9-8-20(37)15-4-7-19(27)18(11-15)26(28,29)30/h4-7,10-13H,8-9H2,1-3H3,(H,34,38)(H2,31,32,33)" G7T InChIKey InChI 1.03 QTIJDEKGLBXUPB-UHFFFAOYSA-N G7T SMILES_CANONICAL CACTVS 3.385 "CC(C)n1nc(c2ccc(NC(=O)CCC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2C)c4c(N)ncnc14" G7T SMILES CACTVS 3.385 "CC(C)n1nc(c2ccc(NC(=O)CCC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2C)c4c(N)ncnc14" G7T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1c2c3c(ncnc3n(n2)C(C)C)N)NC(=O)CCC(=O)c4ccc(c(c4)C(F)(F)F)F" G7T SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1c2c3c(ncnc3n(n2)C(C)C)N)NC(=O)CCC(=O)c4ccc(c(c4)C(F)(F)F)F" # 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 G7T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G7T "Create component" 2018-09-04 EBI G7T "Initial release" 2018-10-03 RCSB #