data_G0E # _chem_comp.id G0E _chem_comp.name "4-methyl-3-[(1-methyl-6-pyrimidin-5-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H19 F3 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-20 _chem_comp.pdbx_modified_date 2019-08-23 _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 504.467 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G0E _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 6HEW _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 G0E FAQ F1 F 0 1 N N N -68.673 -14.635 128.786 -8.047 -1.220 0.314 FAQ G0E 1 G0E CAP C1 C 0 1 N N N -69.611 -15.349 128.690 -7.189 -0.321 -0.329 CAP G0E 2 G0E FAR F2 F 0 1 N N N -70.534 -14.770 129.289 -6.974 -0.743 -1.645 FAR G0E 3 G0E FAS F3 F 0 1 N N N -69.907 -15.430 127.540 -7.768 0.952 -0.335 FAS G0E 4 G0E CAN C2 C 0 1 Y N N -69.304 -16.641 129.228 -5.873 -0.271 0.404 CAN G0E 5 G0E CAL C3 C 0 1 Y N N -68.514 -17.573 128.526 -4.864 0.558 -0.047 CAL G0E 6 G0E CAO C4 C 0 1 Y N N -69.750 -16.984 130.492 -5.680 -1.050 1.529 CAO G0E 7 G0E CAM C5 C 0 1 Y N N -69.427 -18.219 131.028 -4.473 -1.007 2.205 CAM G0E 8 G0E CAK C6 C 0 1 Y N N -68.644 -19.125 130.330 -3.459 -0.184 1.757 CAK G0E 9 G0E CAJ C7 C 0 1 Y N N -68.153 -18.817 129.058 -3.652 0.604 0.629 CAJ G0E 10 G0E NAH N1 N 0 1 N N N -67.430 -19.758 128.389 -2.628 1.441 0.176 NAH G0E 11 G0E CAG C8 C 0 1 N N N -66.461 -19.481 127.502 -1.341 1.125 0.421 CAG G0E 12 G0E OAI O1 O 0 1 N N N -66.188 -18.345 127.213 -1.065 0.066 0.950 OAI G0E 13 G0E CAA C9 C 0 1 Y N N -65.896 -20.548 126.758 -0.265 2.067 0.047 CAA G0E 14 G0E CAB C10 C 0 1 Y N N -65.106 -20.269 125.634 1.072 1.697 0.194 CAB G0E 15 G0E CAC C11 C 0 1 Y N N -66.144 -21.889 127.035 -0.583 3.329 -0.460 CAC G0E 16 G0E CAE C12 C 0 1 Y N N -65.597 -22.889 126.235 0.424 4.207 -0.808 CAE G0E 17 G0E CAF C13 C 0 1 Y N N -64.806 -22.589 125.135 1.748 3.841 -0.657 CAF G0E 18 G0E CAT C14 C 0 1 N N N -64.311 -23.654 124.380 2.841 4.806 -1.040 CAT G0E 19 G0E CAD C15 C 0 1 Y N N -64.522 -21.250 124.818 2.076 2.584 -0.165 CAD G0E 20 G0E NAU N2 N 0 1 N N N -63.789 -20.935 123.701 3.417 2.219 -0.014 NAU G0E 21 G0E C4 C16 C 0 1 Y N N -62.455 -20.667 123.681 3.774 0.884 -0.005 C4 G0E 22 G0E N3 N3 N 0 1 Y N N -61.780 -20.960 124.743 2.880 -0.059 -0.275 N3 G0E 23 G0E C5 C17 C 0 1 Y N N -61.819 -20.135 122.600 5.097 0.493 0.285 C5 G0E 24 G0E CBB C18 C 0 1 Y N N -62.112 -19.720 121.380 6.286 1.182 0.605 CBB G0E 25 G0E NBC N4 N 0 1 Y N N -60.973 -19.281 120.812 7.236 0.308 0.779 NBC G0E 26 G0E NBD N5 N 0 1 Y N N -60.164 -19.370 121.422 6.731 -0.984 0.586 NBD G0E 27 G0E CBK C19 C 0 1 N N N -58.805 -18.917 120.904 7.494 -2.229 0.696 CBK G0E 28 G0E C6 C20 C 0 1 Y N N -60.509 -19.908 122.620 5.406 -0.882 0.280 C6 G0E 29 G0E N1 N6 N 0 1 Y N N -59.850 -20.201 123.732 4.443 -1.757 0.002 N1 G0E 30 G0E C2 C21 C 0 1 Y N N -60.477 -20.731 124.777 3.216 -1.345 -0.270 C2 G0E 31 G0E CBE C22 C 0 1 Y N N -59.831 -21.057 125.915 2.175 -2.356 -0.579 CBE G0E 32 G0E CBF C23 C 0 1 Y N N -60.524 -21.614 126.958 2.448 -3.723 -0.475 CBF G0E 33 G0E NBH N7 N 0 1 Y N N -59.854 -21.929 128.065 1.492 -4.589 -0.761 NBH G0E 34 G0E CBJ C24 C 0 1 Y N N -58.500 -21.712 128.149 0.297 -4.181 -1.138 CBJ G0E 35 G0E NBI N8 N 0 1 Y N N -57.819 -21.165 127.116 -0.002 -2.901 -1.250 NBI G0E 36 G0E CBG C25 C 0 1 Y N N -58.477 -20.846 125.978 0.893 -1.968 -0.978 CBG G0E 37 G0E H1 H1 H 0 1 N N N -68.172 -17.317 127.534 -5.018 1.169 -0.924 H1 G0E 38 G0E H2 H2 H 0 1 N N N -70.350 -16.289 131.060 -6.472 -1.694 1.882 H2 G0E 39 G0E H3 H3 H 0 1 N N N -69.793 -18.482 132.010 -4.325 -1.617 3.084 H3 G0E 40 G0E H4 H4 H 0 1 N N N -68.410 -20.081 130.775 -2.517 -0.151 2.285 H4 G0E 41 G0E H5 H5 H 0 1 N N N -67.635 -20.720 128.571 -2.844 2.249 -0.315 H5 G0E 42 G0E H6 H6 H 0 1 N N N -64.936 -19.233 125.380 1.324 0.722 0.585 H6 G0E 43 G0E H7 H7 H 0 1 N N N -66.765 -22.156 127.877 -1.617 3.618 -0.579 H7 G0E 44 G0E H8 H8 H 0 1 N N N -65.793 -23.923 126.477 0.175 5.182 -1.200 H8 G0E 45 G0E H9 H9 H 0 1 N N N -63.337 -23.968 124.783 3.102 5.420 -0.178 H9 G0E 46 G0E H10 H10 H 0 1 N N N -65.016 -24.497 124.429 3.719 4.249 -1.367 H10 G0E 47 G0E H11 H11 H 0 1 N N N -64.190 -23.337 123.334 2.494 5.446 -1.851 H11 G0E 48 G0E H12 H12 H 0 1 N N N -64.276 -20.899 122.828 4.097 2.904 0.085 H12 G0E 49 G0E H13 H13 H 0 1 N N N -63.090 -19.731 120.921 6.390 2.254 0.690 H13 G0E 50 G0E H14 H14 H 0 1 N N N -58.912 -18.536 119.878 7.448 -2.595 1.722 H14 G0E 51 G0E H15 H15 H 0 1 N N N -58.413 -18.120 121.552 7.070 -2.976 0.025 H15 G0E 52 G0E H16 H16 H 0 1 N N N -58.109 -19.769 120.908 8.533 -2.044 0.424 H16 G0E 53 G0E H17 H17 H 0 1 N N N -61.587 -21.793 126.884 3.425 -4.065 -0.167 H17 G0E 54 G0E H18 H18 H 0 1 N N N -57.972 -21.982 129.052 -0.461 -4.917 -1.364 H18 G0E 55 G0E H19 H19 H 0 1 N N N -57.946 -20.432 125.134 0.639 -0.922 -1.066 H19 G0E 56 # # 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 G0E NBC CBB DOUB Y N 1 G0E NBC NBD SING Y N 2 G0E CBK NBD SING N N 3 G0E CBB C5 SING Y N 4 G0E NBD C6 SING Y N 5 G0E C5 C6 DOUB Y N 6 G0E C5 C4 SING Y N 7 G0E C6 N1 SING Y N 8 G0E C4 NAU SING N N 9 G0E C4 N3 DOUB Y N 10 G0E NAU CAD SING N N 11 G0E N1 C2 DOUB Y N 12 G0E CAT CAF SING N N 13 G0E N3 C2 SING Y N 14 G0E C2 CBE SING N N 15 G0E CAD CAF DOUB Y N 16 G0E CAD CAB SING Y N 17 G0E CAF CAE SING Y N 18 G0E CAB CAA DOUB Y N 19 G0E CBE CBG DOUB Y N 20 G0E CBE CBF SING Y N 21 G0E CBG NBI SING Y N 22 G0E CAE CAC DOUB Y N 23 G0E CAA CAC SING Y N 24 G0E CAA CAG SING N N 25 G0E CBF NBH DOUB Y N 26 G0E NBI CBJ DOUB Y N 27 G0E OAI CAG DOUB N N 28 G0E CAG NAH SING N N 29 G0E FAS CAP SING N N 30 G0E NBH CBJ SING Y N 31 G0E NAH CAJ SING N N 32 G0E CAL CAJ DOUB Y N 33 G0E CAL CAN SING Y N 34 G0E CAP FAQ SING N N 35 G0E CAP CAN SING N N 36 G0E CAP FAR SING N N 37 G0E CAJ CAK SING Y N 38 G0E CAN CAO DOUB Y N 39 G0E CAK CAM DOUB Y N 40 G0E CAO CAM SING Y N 41 G0E CAL H1 SING N N 42 G0E CAO H2 SING N N 43 G0E CAM H3 SING N N 44 G0E CAK H4 SING N N 45 G0E NAH H5 SING N N 46 G0E CAB H6 SING N N 47 G0E CAC H7 SING N N 48 G0E CAE H8 SING N N 49 G0E CAT H9 SING N N 50 G0E CAT H10 SING N N 51 G0E CAT H11 SING N N 52 G0E NAU H12 SING N N 53 G0E CBB H13 SING N N 54 G0E CBK H14 SING N N 55 G0E CBK H15 SING N N 56 G0E CBK H16 SING N N 57 G0E CBF H17 SING N N 58 G0E CBJ H18 SING N N 59 G0E CBG H19 SING N N 60 # # 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 G0E InChI InChI 1.03 "InChI=1S/C25H19F3N8O/c1-14-6-7-15(24(37)32-18-5-3-4-17(9-18)25(26,27)28)8-20(14)33-22-19-12-31-36(2)23(19)35-21(34-22)16-10-29-13-30-11-16/h3-13H,1-2H3,(H,32,37)(H,33,34,35)" G0E InChIKey InChI 1.03 QRWLLJMNPVOXLQ-UHFFFAOYSA-N G0E SMILES_CANONICAL CACTVS 3.385 "Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cncnc5" G0E SMILES CACTVS 3.385 "Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cncnc5" G0E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cncnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F" G0E SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cncnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id G0E _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 "4-methyl-3-[(1-methyl-6-pyrimidin-5-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G0E "Create component" 2018-08-20 EBI G0E "Initial release" 2019-08-28 RCSB ##