data_G0Q # _chem_comp.id G0Q _chem_comp.name "~{N}-(3-chlorophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H20 Cl N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-21 _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 469.926 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G0Q _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 6HET _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 G0Q CAD C1 C 0 1 Y N N -55.826 -15.439 89.949 5.416 -0.447 -0.185 CAD G0Q 1 G0Q CAB C2 C 0 1 Y N N -56.575 -14.480 90.617 6.421 0.399 0.244 CAB G0Q 2 G0Q CL CL1 CL 0 0 N N N -56.820 -12.876 89.953 7.920 0.477 -0.627 CLAG G0Q 3 G0Q CAA C3 C 0 1 Y N N -57.142 -14.774 91.831 6.232 1.185 1.368 CAA G0Q 4 G0Q CAC C4 C 0 1 Y N N -56.948 -16.017 92.392 5.039 1.125 2.064 CAC G0Q 5 G0Q CAE C5 C 0 1 Y N N -56.183 -16.964 91.721 4.032 0.281 1.640 CAE G0Q 6 G0Q CAF C6 C 0 1 Y N N -55.597 -16.690 90.494 4.217 -0.509 0.513 CAF G0Q 7 G0Q NBG N1 N 0 1 N N N -54.899 -17.668 89.885 3.198 -1.364 0.081 NBG G0Q 8 G0Q CBF C7 C 0 1 N N N -53.890 -17.431 89.039 1.911 -1.068 0.348 CBF G0Q 9 G0Q OBH O1 O 0 1 N N N -53.521 -16.323 88.753 1.628 -0.010 0.878 OBH G0Q 10 G0Q CAH C8 C 0 1 Y N N -53.349 -18.536 88.350 0.843 -2.028 -0.003 CAH G0Q 11 G0Q CAI C9 C 0 1 Y N N -52.479 -18.305 87.304 -0.496 -1.677 0.166 CAI G0Q 12 G0Q CAJ C10 C 0 1 Y N N -53.696 -19.846 88.629 1.172 -3.287 -0.510 CAJ G0Q 13 G0Q CAL C11 C 0 1 Y N N -53.157 -20.898 87.886 0.173 -4.181 -0.836 CAL G0Q 14 G0Q CAM C12 C 0 1 Y N N -52.274 -20.660 86.847 -1.154 -3.836 -0.663 CAM G0Q 15 G0Q CBD C13 C 0 1 N N N -51.750 -21.733 86.105 -2.239 -4.819 -1.023 CBD G0Q 16 G0Q CAK C14 C 0 1 Y N N -51.931 -19.348 86.568 -1.492 -2.581 -0.170 CAK G0Q 17 G0Q NBC N2 N 0 1 N N N -51.107 -19.109 85.577 -2.836 -2.237 0.003 NBC G0Q 18 G0Q C6 C15 C 0 1 Y N N -49.775 -18.873 85.738 -3.214 -0.907 0.012 C6 G0Q 19 G0Q N1 N3 N 0 1 Y N N -49.196 -18.353 84.683 -2.340 0.048 -0.279 N1 G0Q 20 G0Q C5 C16 C 0 1 Y N N -49.049 -19.137 86.845 -4.537 -0.536 0.324 C5 G0Q 21 G0Q CBB C17 C 0 1 Y N N -49.226 -19.638 88.074 -5.709 -1.242 0.668 CBB G0Q 22 G0Q NBA N4 N 0 1 Y N N -48.032 -19.625 88.701 -6.669 -0.382 0.856 NBA G0Q 23 G0Q NAZ N5 N 0 1 Y N N -47.261 -19.225 88.074 -6.188 0.917 0.648 NAZ G0Q 24 G0Q CBE C18 C 0 1 N N N -45.826 -19.107 88.555 -6.969 2.151 0.765 CBE G0Q 25 G0Q C4 C19 C 0 1 Y N N -47.736 -18.878 86.872 -4.867 0.835 0.318 C4 G0Q 26 G0Q N3 N6 N 0 1 Y N N -47.178 -18.336 85.791 -3.924 1.723 0.019 N3 G0Q 27 G0Q C2 C20 C 0 1 Y N N -47.899 -18.095 84.718 -2.695 1.329 -0.273 C2 G0Q 28 G0Q CAN C21 C 0 1 Y N N -47.332 -17.566 83.616 -1.676 2.354 -0.606 CAN G0Q 29 G0Q CAP C22 C 0 1 Y N N -45.958 -17.456 83.624 -0.397 1.975 -1.025 CAP G0Q 30 G0Q CAR C23 C 0 1 Y N N -45.344 -16.924 82.526 0.517 2.970 -1.324 CAR G0Q 31 G0Q CAS C24 C 0 1 Y N N -46.116 -16.552 81.466 0.140 4.295 -1.200 CAS G0Q 32 G0Q NAQ N7 N 0 1 Y N N -47.481 -16.683 81.479 -1.074 4.622 -0.802 NAQ G0Q 33 G0Q CAO C25 C 0 1 Y N N -48.097 -17.200 82.561 -1.980 3.711 -0.512 CAO G0Q 34 G0Q H1 H1 H 0 1 N N N -55.412 -15.203 88.980 5.562 -1.057 -1.065 H1 G0Q 35 G0Q H2 H2 H 0 1 N N N -57.738 -14.034 92.345 7.018 1.846 1.702 H2 G0Q 36 G0Q H3 H3 H 0 1 N N N -57.388 -16.255 93.349 4.895 1.740 2.941 H3 G0Q 37 G0Q H4 H4 H 0 1 N N N -56.041 -17.938 92.166 3.101 0.234 2.186 H4 G0Q 38 G0Q H5 H5 H 0 1 N N N -55.147 -18.618 90.075 3.418 -2.171 -0.410 H5 G0Q 39 G0Q H6 H6 H 0 1 N N N -52.218 -17.288 87.051 -0.756 -0.705 0.558 H6 G0Q 40 G0Q H7 H7 H 0 1 N N N -54.390 -20.057 89.429 2.208 -3.560 -0.646 H7 G0Q 41 G0Q H8 H8 H 0 1 N N N -53.434 -21.914 88.126 0.430 -5.154 -1.229 H8 G0Q 42 G0Q H9 H9 H 0 1 N N N -50.817 -22.081 86.572 -2.474 -5.434 -0.154 H9 G0Q 43 G0Q H10 H10 H 0 1 N N N -52.480 -22.556 86.086 -3.131 -4.277 -1.337 H10 G0Q 44 G0Q H11 H11 H 0 1 N N N -51.544 -21.401 85.077 -1.895 -5.457 -1.837 H11 G0Q 45 G0Q H12 H12 H 0 1 N N N -51.478 -19.099 84.648 -3.504 -2.931 0.117 H12 G0Q 46 G0Q H13 H13 H 0 1 N N N -50.159 -19.990 88.489 -5.795 -2.314 0.760 H13 G0Q 47 G0Q H14 H14 H 0 1 N N N -45.752 -19.483 89.586 -6.911 2.522 1.788 H14 G0Q 48 G0Q H15 H15 H 0 1 N N N -45.170 -19.700 87.900 -6.568 2.901 0.083 H15 G0Q 49 G0Q H16 H16 H 0 1 N N N -45.516 -18.052 88.527 -8.009 1.948 0.511 H16 G0Q 50 G0Q H17 H17 H 0 1 N N N -45.381 -17.782 84.477 -0.130 0.932 -1.113 H17 G0Q 51 G0Q H18 H18 H 0 1 N N N -44.271 -16.801 82.498 1.514 2.714 -1.651 H18 G0Q 52 G0Q H19 H19 H 0 1 N N N -45.638 -16.141 80.589 0.853 5.074 -1.429 H19 G0Q 53 G0Q H20 H20 H 0 1 N N N -49.170 -17.319 82.585 -2.964 4.018 -0.189 H20 G0Q 54 # # 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 G0Q CAS NAQ DOUB Y N 1 G0Q CAS CAR SING Y N 2 G0Q NAQ CAO SING Y N 3 G0Q CAR CAP DOUB Y N 4 G0Q CAO CAN DOUB Y N 5 G0Q CAN CAP SING Y N 6 G0Q CAN C2 SING N N 7 G0Q N1 C2 DOUB Y N 8 G0Q N1 C6 SING Y N 9 G0Q C2 N3 SING Y N 10 G0Q NBC C6 SING N N 11 G0Q NBC CAK SING N N 12 G0Q C6 C5 DOUB Y N 13 G0Q N3 C4 DOUB Y N 14 G0Q CBD CAM SING N N 15 G0Q CAK CAM DOUB Y N 16 G0Q CAK CAI SING Y N 17 G0Q C5 C4 SING Y N 18 G0Q C5 CBB SING Y N 19 G0Q CAM CAL SING Y N 20 G0Q C4 NAZ SING Y N 21 G0Q CAI CAH DOUB Y N 22 G0Q CAL CAJ DOUB Y N 23 G0Q CBB NBA DOUB Y N 24 G0Q NAZ CBE SING N N 25 G0Q NAZ NBA SING Y N 26 G0Q CAH CAJ SING Y N 27 G0Q CAH CBF SING N N 28 G0Q OBH CBF DOUB N N 29 G0Q CBF NBG SING N N 30 G0Q NBG CAF SING N N 31 G0Q CAD CAF DOUB Y N 32 G0Q CAD CAB SING Y N 33 G0Q CL CAB SING N N 34 G0Q CAF CAE SING Y N 35 G0Q CAB CAA DOUB Y N 36 G0Q CAE CAC DOUB Y N 37 G0Q CAA CAC SING Y N 38 G0Q CAD H1 SING N N 39 G0Q CAA H2 SING N N 40 G0Q CAC H3 SING N N 41 G0Q CAE H4 SING N N 42 G0Q NBG H5 SING N N 43 G0Q CAI H6 SING N N 44 G0Q CAJ H7 SING N N 45 G0Q CAL H8 SING N N 46 G0Q CBD H9 SING N N 47 G0Q CBD H10 SING N N 48 G0Q CBD H11 SING N N 49 G0Q NBC H12 SING N N 50 G0Q CBB H13 SING N N 51 G0Q CBE H14 SING N N 52 G0Q CBE H15 SING N N 53 G0Q CBE H16 SING N N 54 G0Q CAP H17 SING N N 55 G0Q CAR H18 SING N N 56 G0Q CAS H19 SING N N 57 G0Q CAO H20 SING N N 58 # # 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 G0Q InChI InChI 1.03 "InChI=1S/C25H20ClN7O/c1-15-8-9-16(25(34)29-19-7-3-6-18(26)12-19)11-21(15)30-23-20-14-28-33(2)24(20)32-22(31-23)17-5-4-10-27-13-17/h3-14H,1-2H3,(H,29,34)(H,30,31,32)" G0Q InChIKey InChI 1.03 VGMNSQKPXFXZPZ-UHFFFAOYSA-N G0Q SMILES_CANONICAL CACTVS 3.385 "Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(Cl)c4)nc(nc12)c5cccnc5" G0Q SMILES CACTVS 3.385 "Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(Cl)c4)nc(nc12)c5cccnc5" G0Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)Cl" G0Q SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)Cl" # _pdbx_chem_comp_identifier.comp_id G0Q _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 "~{N}-(3-chlorophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]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 G0Q "Create component" 2018-08-21 EBI G0Q "Initial release" 2019-08-28 RCSB ##