data_ZZO # _chem_comp.id ZZO _chem_comp.name "2-{[4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H22 F N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 507.518 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZZO _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 2WXH _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 ZZO CAT CAT C 0 1 N N N -3.303 -33.683 23.961 -3.328 1.226 -2.849 CAT ZZO 1 ZZO CAL CAL C 0 1 Y N N -4.053 -34.975 23.839 -3.901 1.972 -1.671 CAL ZZO 2 ZZO CAM CAM C 0 1 Y N N -3.697 -36.084 24.640 -4.527 3.188 -1.862 CAM ZZO 3 ZZO CAE CAE C 0 1 Y N N -4.423 -37.263 24.514 -5.053 3.873 -0.782 CAE ZZO 4 ZZO CAD CAD C 0 1 Y N N -5.490 -37.372 23.619 -4.953 3.344 0.491 CAD ZZO 5 ZZO CAC CAC C 0 1 Y N N -5.846 -36.265 22.847 -4.328 2.129 0.689 CAC ZZO 6 ZZO CAK CAK C 0 1 Y N N -5.105 -35.070 22.970 -3.804 1.435 -0.394 CAK ZZO 7 ZZO NAJ NAJ N 0 1 N N N -5.513 -33.996 22.149 -3.174 0.199 -0.199 NAJ ZZO 8 ZZO CAI CAI C 0 1 N N N -4.944 -33.855 20.874 -3.901 -0.940 -0.257 CAI ZZO 9 ZZO OAB OAB O 0 1 N N N -4.031 -34.641 20.568 -5.098 -0.916 -0.478 OAB ZZO 10 ZZO CAH CAH C 0 1 Y N N -5.375 -32.798 20.050 -3.190 -2.209 -0.045 CAH ZZO 11 ZZO CAG CAG C 0 1 Y N N -4.839 -32.559 18.758 -3.846 -3.438 -0.085 CAG ZZO 12 ZZO CAA CAA C 0 1 N N N -3.706 -33.408 18.130 -5.328 -3.499 -0.352 CAA ZZO 13 ZZO CAF CAF C 0 1 Y N N -5.332 -31.491 18.003 -3.130 -4.597 0.121 CAF ZZO 14 ZZO CAN CAN C 0 1 Y N N -6.361 -30.694 18.466 -1.764 -4.549 0.367 CAN ZZO 15 ZZO CAO CAO C 0 1 Y N N -6.899 -30.940 19.738 -1.097 -3.345 0.411 CAO ZZO 16 ZZO CAP CAP C 0 1 Y N N -6.411 -31.980 20.524 -1.801 -2.157 0.206 CAP ZZO 17 ZZO NAQ NAQ N 0 1 N N N -6.969 -32.169 21.752 -1.183 -0.949 0.240 NAQ ZZO 18 ZZO CAR CAR C 0 1 N N N -6.541 -33.175 22.549 -1.836 0.155 0.043 CAR ZZO 19 ZZO CAS CAS C 0 1 N N N -7.176 -33.371 23.938 -1.075 1.455 0.092 CAS ZZO 20 ZZO NAV NAV N 0 1 Y N N -7.640 -32.011 24.333 0.339 1.183 0.363 NAV ZZO 21 ZZO NAU NAU N 0 1 Y N N -8.782 -31.584 24.058 1.319 0.957 -0.610 NAU ZZO 22 ZZO C6 C6 C 0 1 Y N N -6.902 -31.129 25.000 0.905 1.116 1.601 C6 ZZO 23 ZZO N1 N1 N 0 1 Y N N -5.629 -31.167 25.461 0.447 1.253 2.845 N1 ZZO 24 ZZO C2 C2 C 0 1 Y N N -5.117 -30.103 26.075 1.255 1.130 3.875 C2 ZZO 25 ZZO N3 N3 N 0 1 Y N N -5.910 -29.017 26.239 2.544 0.869 3.744 N3 ZZO 26 ZZO C4 C4 C 0 1 Y N N -7.145 -28.913 25.800 3.094 0.715 2.543 C4 ZZO 27 ZZO NBG NBG N 0 1 N N N -7.864 -27.789 26.019 4.442 0.442 2.412 NBG ZZO 28 ZZO C5 C5 C 0 1 Y N N -7.707 -30.001 25.141 2.271 0.837 1.412 C5 ZZO 29 ZZO CAZ CAZ C 0 1 Y N N -8.931 -30.327 24.527 2.479 0.746 -0.033 CAZ ZZO 30 ZZO CBE CBE C 0 1 Y N N -10.156 -29.676 24.311 3.763 0.469 -0.720 CBE ZZO 31 ZZO CBD CBD C 0 1 Y N N -10.592 -29.624 22.968 4.600 -0.545 -0.255 CBD ZZO 32 ZZO CBH CBH C 0 1 Y N N -11.834 -29.050 22.724 5.795 -0.800 -0.897 CBH ZZO 33 ZZO F F F 0 1 N N N -12.353 -28.931 21.480 6.606 -1.783 -0.448 F ZZO 34 ZZO CBI CBI C 0 1 Y N N -12.590 -28.553 23.762 6.164 -0.046 -2.006 CBI ZZO 35 ZZO OBL OBL O 0 1 N N N -13.761 -27.997 23.475 7.341 -0.299 -2.637 OBL ZZO 36 ZZO CBJ CBJ C 0 1 Y N N -12.185 -28.580 25.068 5.332 0.963 -2.470 CBJ ZZO 37 ZZO CBF CBF C 0 1 Y N N -10.958 -29.176 25.318 4.135 1.219 -1.835 CBF ZZO 38 ZZO HAT1 HAT1 H 0 0 N N N -3.119 -33.464 25.023 -2.292 1.529 -3.002 HAT1 ZZO 39 ZZO HAT2 HAT2 H 0 0 N N N -2.342 -33.766 23.432 -3.368 0.154 -2.654 HAT2 ZZO 40 ZZO HAT3 HAT3 H 0 0 N N N -3.897 -32.871 23.517 -3.909 1.454 -3.742 HAT3 ZZO 41 ZZO HAM HAM H 0 1 N N N -2.875 -36.017 25.338 -4.607 3.604 -2.855 HAM ZZO 42 ZZO HAE HAE H 0 1 N N N -4.156 -38.114 25.122 -5.542 4.824 -0.934 HAE ZZO 43 ZZO HAD HAD H 0 1 N N N -6.033 -38.301 23.526 -5.365 3.882 1.333 HAD ZZO 44 ZZO HAC HAC H 0 1 N N N -6.680 -36.322 22.163 -4.250 1.716 1.684 HAC ZZO 45 ZZO HAA1 HAA1 H 0 0 N N N -3.940 -33.609 17.074 -5.505 -3.465 -1.427 HAA1 ZZO 46 ZZO HAA2 HAA2 H 0 0 N N N -2.756 -32.858 18.196 -5.733 -4.426 0.054 HAA2 ZZO 47 ZZO HAA3 HAA3 H 0 0 N N N -3.617 -34.360 18.674 -5.818 -2.649 0.123 HAA3 ZZO 48 ZZO HAF HAF H 0 1 N N N -4.899 -31.284 17.036 -3.635 -5.551 0.091 HAF ZZO 49 ZZO HAN HAN H 0 1 N N N -6.747 -29.891 17.856 -1.218 -5.467 0.527 HAN ZZO 50 ZZO HAO HAO H 0 1 N N N -7.699 -30.317 20.111 -0.035 -3.320 0.604 HAO ZZO 51 ZZO HAS1 HAS1 H 0 0 N N N -8.016 -34.080 23.894 -1.169 1.967 -0.866 HAS1 ZZO 52 ZZO HAS2 HAS2 H 0 0 N N N -6.466 -33.795 24.663 -1.481 2.085 0.882 HAS2 ZZO 53 ZZO H2 H2 H 0 1 N N N -4.098 -30.105 26.432 0.850 1.248 4.869 H2 ZZO 54 ZZO HBG1 HBG1 H 0 0 N N N -8.042 -27.692 26.998 4.951 0.132 3.178 HBG1 ZZO 55 ZZO HBG2 HBG2 H 0 0 N N N -7.350 -26.996 25.693 4.880 0.562 1.555 HBG2 ZZO 56 ZZO HBD HBD H 0 1 N N N -9.985 -30.014 22.164 4.313 -1.130 0.607 HBD ZZO 57 ZZO HBF HBF H 0 1 N N N -10.616 -29.252 26.340 3.487 2.002 -2.199 HBF ZZO 58 ZZO HBL HBL H 0 1 N N N -14.254 -27.864 24.276 7.274 -0.951 -3.348 HBL ZZO 59 ZZO HBJ HBJ H 0 1 N N N -12.787 -28.161 25.860 5.622 1.546 -3.331 HBJ ZZO 60 # 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 ZZO CAT CAL SING N N 1 ZZO CAL CAM SING Y N 2 ZZO CAL CAK DOUB Y N 3 ZZO CAM CAE DOUB Y N 4 ZZO CAE CAD SING Y N 5 ZZO CAD CAC DOUB Y N 6 ZZO CAC CAK SING Y N 7 ZZO CAK NAJ SING N N 8 ZZO NAJ CAI SING N N 9 ZZO NAJ CAR SING N N 10 ZZO CAI OAB DOUB N N 11 ZZO CAI CAH SING N N 12 ZZO CAH CAG SING Y N 13 ZZO CAH CAP DOUB Y N 14 ZZO CAG CAA SING N N 15 ZZO CAG CAF DOUB Y N 16 ZZO CAF CAN SING Y N 17 ZZO CAN CAO DOUB Y N 18 ZZO CAO CAP SING Y N 19 ZZO CAP NAQ SING N N 20 ZZO NAQ CAR DOUB N N 21 ZZO CAR CAS SING N N 22 ZZO CAS NAV SING N N 23 ZZO NAV NAU SING Y N 24 ZZO NAV C6 SING Y N 25 ZZO NAU CAZ DOUB Y N 26 ZZO C6 N1 SING Y N 27 ZZO C6 C5 DOUB Y N 28 ZZO N1 C2 DOUB Y N 29 ZZO C2 N3 SING Y N 30 ZZO N3 C4 DOUB Y N 31 ZZO C4 NBG SING N N 32 ZZO C4 C5 SING Y N 33 ZZO C5 CAZ SING Y N 34 ZZO CAZ CBE SING Y N 35 ZZO CBE CBD SING Y N 36 ZZO CBE CBF DOUB Y N 37 ZZO CBD CBH DOUB Y N 38 ZZO CBH F SING N N 39 ZZO CBH CBI SING Y N 40 ZZO CBI OBL SING N N 41 ZZO CBI CBJ DOUB Y N 42 ZZO CBJ CBF SING Y N 43 ZZO CAT HAT1 SING N N 44 ZZO CAT HAT2 SING N N 45 ZZO CAT HAT3 SING N N 46 ZZO CAM HAM SING N N 47 ZZO CAE HAE SING N N 48 ZZO CAD HAD SING N N 49 ZZO CAC HAC SING N N 50 ZZO CAA HAA1 SING N N 51 ZZO CAA HAA2 SING N N 52 ZZO CAA HAA3 SING N N 53 ZZO CAF HAF SING N N 54 ZZO CAN HAN SING N N 55 ZZO CAO HAO SING N N 56 ZZO CAS HAS1 SING N N 57 ZZO CAS HAS2 SING N N 58 ZZO C2 H2 SING N N 59 ZZO NBG HBG1 SING N N 60 ZZO NBG HBG2 SING N N 61 ZZO CBD HBD SING N N 62 ZZO CBF HBF SING N N 63 ZZO OBL HBL SING N N 64 ZZO CBJ HBJ 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 ZZO SMILES ACDLabs 10.04 "Fc6c(O)ccc(c2nn(c1ncnc(c12)N)CC4=Nc5cccc(c5C(=O)N4c3ccccc3C)C)c6" ZZO SMILES_CANONICAL CACTVS 3.352 "Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5ccc(O)c(F)c5)c6c(N)ncnc46" ZZO SMILES CACTVS 3.352 "Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(c5ccc(O)c(F)c5)c6c(N)ncnc46" ZZO SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)c6ccc(c(c6)F)O)c(ncn5)N" ZZO SMILES "OpenEye OEToolkits" 1.6.1 "Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)c6ccc(c(c6)F)O)c(ncn5)N" ZZO InChI InChI 1.03 "InChI=1S/C28H22FN7O2/c1-15-6-3-4-9-20(15)36-22(33-19-8-5-7-16(2)23(19)28(36)38)13-35-27-24(26(30)31-14-32-27)25(34-35)17-10-11-21(37)18(29)12-17/h3-12,14,37H,13H2,1-2H3,(H2,30,31,32)" ZZO InChIKey InChI 1.03 TYLTZPAGUBOPCU-UHFFFAOYSA-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 ZZO "SYSTEMATIC NAME" ACDLabs 10.04 "2-{[4-amino-3-(3-fluoro-4-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one" ZZO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[[4-amino-3-(3-fluoro-4-hydroxy-phenyl)pyrazolo[4,5-e]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-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 ZZO "Create component" 2009-11-09 EBI ZZO "Modify aromatic_flag" 2011-06-04 RCSB ZZO "Modify descriptor" 2011-06-04 RCSB #