data_G7W # _chem_comp.id G7W _chem_comp.name "(~{E})-~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H20 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 512.459 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G7W _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 6HJK _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 G7W C13 C1 C 0 1 Y N N -28.421 -8.520 -6.320 3.978 1.518 -0.872 C13 G7W 1 G7W C15 C2 C 0 1 Y N N -30.048 -8.768 -8.245 5.671 -0.201 -0.247 C15 G7W 2 G7W C20 C3 C 0 1 N N N -33.893 -10.489 -9.555 8.769 -2.499 -2.007 C20 G7W 3 G7W C21 C4 C 0 1 Y N N -31.856 -8.245 -9.545 7.833 -0.215 0.535 C21 G7W 4 G7W C28 C5 C 0 1 Y N N -27.603 -9.291 -8.418 3.243 -0.737 -0.420 C28 G7W 5 G7W F01 F1 F 0 1 N N N -19.662 -12.199 2.568 -8.698 -1.882 1.884 F01 G7W 6 G7W C02 C6 C 0 1 Y N N -20.041 -11.725 1.368 -7.681 -1.254 1.254 C02 G7W 7 G7W C03 C7 C 0 1 Y N N -19.103 -11.139 0.533 -6.370 -1.554 1.591 C03 G7W 8 G7W C04 C8 C 0 1 Y N N -19.504 -10.652 -0.712 -5.328 -0.918 0.951 C04 G7W 9 G7W C05 C9 C 0 1 Y N N -20.854 -10.750 -1.124 -5.596 0.032 -0.039 C05 G7W 10 G7W C06 C10 C 0 1 N N N -21.251 -10.201 -2.486 -4.485 0.717 -0.728 C06 G7W 11 G7W C07 C11 C 0 1 N N N -22.736 -9.969 -2.879 -3.090 0.401 -0.373 C07 G7W 12 G7W C08 C12 C 0 1 N N N -23.019 -9.601 -4.165 -2.078 1.025 -1.001 C08 G7W 13 G7W C09 C13 C 0 1 N N N -24.484 -9.543 -4.658 -0.682 0.708 -0.645 C09 G7W 14 G7W N10 N1 N 0 1 N N N -24.754 -9.123 -6.012 0.332 1.333 -1.275 N10 G7W 15 G7W C11 C14 C 0 1 Y N N -26.083 -9.040 -6.555 1.652 0.954 -1.020 C11 G7W 16 G7W C12 C15 C 0 1 Y N N -27.150 -8.607 -5.786 2.675 1.890 -1.124 C12 G7W 17 G7W C14 C16 C 0 1 Y N N -28.653 -8.861 -7.654 4.271 0.201 -0.518 C14 G7W 18 G7W N16 N2 N 0 1 Y N N -31.148 -9.408 -7.769 6.266 -1.288 -0.679 N16 G7W 19 G7W N17 N3 N 0 1 Y N N -32.203 -9.089 -8.551 7.586 -1.324 -0.218 N17 G7W 20 G7W C18 C17 C 0 1 N N N -33.561 -9.587 -8.378 8.551 -2.390 -0.497 C18 G7W 21 G7W C19 C18 C 0 1 N N N -33.709 -10.277 -7.023 8.011 -3.719 0.038 C19 G7W 22 G7W N22 N4 N 0 1 Y N N -32.563 -7.649 -10.573 8.892 0.244 1.201 N22 G7W 23 G7W C23 C19 C 0 1 Y N N -31.960 -6.847 -11.436 8.831 1.382 1.857 C23 G7W 24 G7W N24 N5 N 0 1 Y N N -30.648 -6.570 -11.343 7.740 2.126 1.895 N24 G7W 25 G7W C25 C20 C 0 1 Y N N -29.882 -7.106 -10.366 6.632 1.753 1.263 C25 G7W 26 G7W N26 N6 N 0 1 N N N -28.497 -6.765 -10.317 5.494 2.534 1.306 N26 G7W 27 G7W C27 C21 C 0 1 Y N N -30.461 -7.982 -9.406 6.648 0.544 0.548 C27 G7W 28 G7W C29 C22 C 0 1 Y N N -26.313 -9.378 -7.874 1.942 -0.361 -0.672 C29 G7W 29 G7W O30 O1 O 0 1 N N N -25.366 -9.861 -3.902 -0.447 -0.118 0.216 O30 G7W 30 G7W O31 O2 O 0 1 N N N -20.367 -9.923 -3.293 -4.721 1.543 -1.589 O31 G7W 31 G7W C32 C23 C 0 1 Y N N -21.805 -11.341 -0.278 -6.921 0.330 -0.374 C32 G7W 32 G7W C33 C24 C 0 1 Y N N -21.398 -11.829 0.950 -7.953 -0.316 0.268 C33 G7W 33 G7W C34 C25 C 0 1 N N N -22.415 -12.463 1.884 -9.381 0.004 -0.092 C34 G7W 34 G7W F35 F2 F 0 1 N N N -21.863 -13.473 2.550 -9.402 0.979 -1.095 F35 G7W 35 G7W F36 F3 F 0 1 N N N -23.487 -12.896 1.175 -10.016 -1.154 -0.554 F36 G7W 36 G7W F37 F4 F 0 1 N N N -22.778 -11.506 2.730 -10.051 0.484 1.039 F37 G7W 37 G7W H131 H1 H 0 0 N N N -29.241 -8.186 -5.701 4.773 2.245 -0.953 H131 G7W 38 G7W H201 H2 H 0 0 N N N -34.916 -10.876 -9.443 9.487 -3.293 -2.214 H201 G7W 39 G7W H202 H3 H 0 0 N N N -33.819 -9.914 -10.490 7.822 -2.729 -2.495 H202 G7W 40 G7W H203 H4 H 0 0 N N N -33.184 -11.330 -9.584 9.154 -1.553 -2.388 H203 G7W 41 G7W H281 H5 H 0 0 N N N -27.769 -9.566 -9.449 3.468 -1.758 -0.151 H281 G7W 42 G7W H031 H6 H 0 0 N N N -18.071 -11.060 0.843 -6.164 -2.288 2.356 H031 G7W 43 G7W H041 H7 H 0 0 N N N -18.777 -10.196 -1.367 -4.308 -1.151 1.215 H041 G7W 44 G7W H1 H8 H 0 1 N N N -23.526 -10.095 -2.154 -2.881 -0.333 0.392 H1 G7W 45 G7W H081 H10 H 0 0 N N N -22.215 -9.349 -4.841 -2.287 1.758 -1.765 H081 G7W 46 G7W H101 H12 H 0 0 N N N -23.982 -8.879 -6.599 0.146 2.047 -1.905 H101 G7W 47 G7W H121 H13 H 0 0 N N N -26.986 -8.333 -4.754 2.449 2.908 -1.402 H121 G7W 48 G7W H181 H14 H 0 0 N N N -34.255 -8.734 -8.399 9.498 -2.160 -0.008 H181 G7W 49 G7W H191 H15 H 0 0 N N N -33.454 -9.569 -6.221 8.729 -4.512 -0.170 H191 G7W 50 G7W H193 H16 H 0 0 N N N -34.748 -10.616 -6.896 7.855 -3.641 1.114 H193 G7W 51 G7W H192 H17 H 0 0 N N N -33.032 -11.143 -6.977 7.064 -3.949 -0.451 H192 G7W 52 G7W H231 H18 H 0 0 N N N -32.536 -6.404 -12.235 9.709 1.723 2.386 H231 G7W 53 G7W H262 H19 H 0 0 N N N -28.281 -6.136 -11.064 5.534 3.428 1.683 H262 G7W 54 G7W H261 H20 H 0 0 N N N -28.293 -6.326 -9.442 4.656 2.190 0.961 H261 G7W 55 G7W H291 H21 H 0 0 N N N -25.493 -9.712 -8.492 1.146 -1.087 -0.596 H291 G7W 56 G7W H321 H22 H 0 0 N N N -22.839 -11.414 -0.581 -7.134 1.063 -1.139 H321 G7W 57 # 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 G7W C23 N24 DOUB Y N 1 G7W C23 N22 SING Y N 2 G7W N24 C25 SING Y N 3 G7W N22 C21 DOUB Y N 4 G7W C25 N26 SING N N 5 G7W C25 C27 DOUB Y N 6 G7W C20 C18 SING N N 7 G7W C21 C27 SING Y N 8 G7W C21 N17 SING Y N 9 G7W C27 C15 SING Y N 10 G7W N17 C18 SING N N 11 G7W N17 N16 SING Y N 12 G7W C28 C29 DOUB Y N 13 G7W C28 C14 SING Y N 14 G7W C18 C19 SING N N 15 G7W C15 N16 DOUB Y N 16 G7W C15 C14 SING N N 17 G7W C29 C11 SING Y N 18 G7W C14 C13 DOUB Y N 19 G7W C11 N10 SING N N 20 G7W C11 C12 DOUB Y N 21 G7W C13 C12 SING Y N 22 G7W N10 C09 SING N N 23 G7W C09 C08 SING N N 24 G7W C09 O30 DOUB N N 25 G7W C08 C07 DOUB N E 26 G7W O31 C06 DOUB N N 27 G7W C07 C06 SING N N 28 G7W C06 C05 SING N N 29 G7W C05 C04 DOUB Y N 30 G7W C05 C32 SING Y N 31 G7W C04 C03 SING Y N 32 G7W C32 C33 DOUB Y N 33 G7W C03 C02 DOUB Y N 34 G7W C33 C02 SING Y N 35 G7W C33 C34 SING N N 36 G7W F36 C34 SING N N 37 G7W C02 F01 SING N N 38 G7W C34 F35 SING N N 39 G7W C34 F37 SING N N 40 G7W C13 H131 SING N N 41 G7W C20 H201 SING N N 42 G7W C20 H202 SING N N 43 G7W C20 H203 SING N N 44 G7W C28 H281 SING N N 45 G7W C03 H031 SING N N 46 G7W C04 H041 SING N N 47 G7W C07 H1 SING N N 48 G7W C08 H081 SING N N 49 G7W N10 H101 SING N N 50 G7W C12 H121 SING N N 51 G7W C18 H181 SING N N 52 G7W C19 H191 SING N N 53 G7W C19 H193 SING N N 54 G7W C19 H192 SING N N 55 G7W C23 H231 SING N N 56 G7W N26 H262 SING N N 57 G7W N26 H261 SING N N 58 G7W C29 H291 SING N N 59 G7W C32 H321 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 G7W InChI InChI 1.03 "InChI=1S/C25H20F4N6O2/c1-13(2)35-24-21(23(30)31-12-32-24)22(34-35)14-3-6-16(7-4-14)33-20(37)10-9-19(36)15-5-8-18(26)17(11-15)25(27,28)29/h3-13H,1-2H3,(H,33,37)(H2,30,31,32)/b10-9+" G7W InChIKey InChI 1.03 UNZLHTLRBOOXGC-MDZDMXLPSA-N G7W SMILES_CANONICAL CACTVS 3.385 "CC(C)n1nc(c2ccc(NC(=O)\C=C\C(=O)c3ccc(F)c(c3)C(F)(F)F)cc2)c4c(N)ncnc14" G7W SMILES CACTVS 3.385 "CC(C)n1nc(c2ccc(NC(=O)C=CC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2)c4c(N)ncnc14" G7W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)/C=C/C(=O)c4ccc(c(c4)C(F)(F)F)F)c(ncn2)N" G7W SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)C=CC(=O)c4ccc(c(c4)C(F)(F)F)F)c(ncn2)N" # 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 G7W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G7W "Create component" 2018-09-04 EBI G7W "Initial release" 2018-10-03 RCSB #