data_S30 # _chem_comp.id S30 _chem_comp.name "2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-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 "C25 H21 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 451.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S30 _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 2WXI _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 S30 CAT CAT C 0 1 N N N -3.069 -0.384 23.699 -2.912 1.368 -2.685 CAT S30 1 S30 CAL CAL C 0 1 Y N N -3.943 -1.595 23.725 -3.290 2.126 -1.438 CAL S30 2 S30 CAM CAM C 0 1 Y N N -3.536 -2.645 24.520 -3.863 3.379 -1.537 CAM S30 3 S30 CAE CAE C 0 1 Y N N -4.377 -3.762 24.522 -4.210 4.074 -0.393 CAE S30 4 S30 CAD CAD C 0 1 Y N N -5.565 -3.872 23.764 -3.985 3.518 0.853 CAD S30 5 S30 CAC CAC C 0 1 Y N N -5.938 -2.818 22.942 -3.413 2.265 0.959 CAC S30 6 S30 CAK CAK C 0 1 Y N N -5.124 -1.670 22.959 -3.069 1.562 -0.188 CAK S30 7 S30 NAJ NAJ N 0 1 N N N -5.567 -0.642 22.123 -2.494 0.289 -0.085 NAJ S30 8 S30 CAI CAI C 0 1 N N N -4.988 -0.526 20.857 -3.289 -0.806 -0.064 CAI S30 9 S30 OAB OAB O 0 1 N N N -4.072 -1.332 20.626 -4.501 -0.710 -0.134 OAB S30 10 S30 CAH CAH C 0 1 Y N N -5.439 0.473 19.979 -2.633 -2.117 0.045 CAH S30 11 S30 CAG CAG C 0 1 Y N N -4.892 0.700 18.680 -3.361 -3.306 0.074 CAG S30 12 S30 CAA CAA C 0 1 N N N -3.723 -0.138 18.063 -4.865 -3.276 -0.008 CAA S30 13 S30 CAF CAF C 0 1 Y N N -5.408 1.740 17.870 -2.695 -4.507 0.177 CAF S30 14 S30 CAN CAN C 0 1 Y N N -6.460 2.535 18.335 -1.309 -4.542 0.253 CAN S30 15 S30 CAO CAO C 0 1 Y N N -6.975 2.324 19.614 -0.571 -3.380 0.226 CAO S30 16 S30 CAP CAP C 0 1 Y N N -6.475 1.300 20.440 -1.223 -2.149 0.122 CAP S30 17 S30 NAQ NAQ N 0 1 N N N -7.041 1.146 21.665 -0.535 -0.980 0.091 NAQ S30 18 S30 CAR CAR C 0 1 N N N -6.616 0.186 22.520 -1.141 0.163 -0.011 CAR S30 19 S30 CAS CAS C 0 1 N N N -7.216 -0.009 23.927 -0.304 1.416 -0.045 CAS S30 20 S30 NAV NAV N 0 1 Y N N -7.533 1.344 24.457 1.113 1.058 0.046 NAV S30 21 S30 NAU NAU N 0 1 Y N N -8.692 1.735 24.360 1.951 0.794 -1.043 NAU S30 22 S30 C6 C6 C 0 1 Y N N -6.740 2.271 25.019 1.823 0.937 1.204 C6 S30 23 S30 N1 N1 N 0 1 Y N N -5.450 2.351 25.337 1.530 1.079 2.497 N1 S30 24 S30 C2 C2 C 0 1 Y N N -4.883 3.407 25.927 2.449 0.892 3.418 C2 S30 25 S30 N3 N3 N 0 1 Y N N -5.607 4.476 26.218 3.694 0.559 3.125 N3 S30 26 S30 C4 C4 C 0 1 Y N N -6.923 4.480 25.918 4.083 0.394 1.865 C4 S30 27 S30 NBE NBE N 0 1 N N N -7.591 5.573 26.248 5.386 0.045 1.566 NBE S30 28 S30 C5 C5 C 0 1 Y N N -7.528 3.356 25.306 3.136 0.583 0.845 C5 S30 29 S30 CAZ CAZ C 0 1 Y N N -8.790 2.947 24.849 3.159 0.505 -0.617 CAZ S30 30 S30 CBD CBD C 0 1 N N N -10.023 3.640 24.851 4.291 0.178 -1.431 CBD S30 31 S30 CBF CBF C 0 1 N N N -11.059 4.160 24.843 5.219 -0.089 -2.098 CBF S30 32 S30 CBG CBG C 0 1 N N N -12.361 4.813 24.840 6.383 -0.425 -2.935 CBG S30 33 S30 OBH OBH O 0 1 N N N -13.401 3.828 25.016 7.514 -0.675 -2.099 OBH S30 34 S30 HAT1 HAT1 H 0 0 N N N -2.854 -0.064 24.729 -1.887 1.614 -2.962 HAT1 S30 35 S30 HAT2 HAT2 H 0 0 N N N -2.126 -0.623 23.185 -2.991 0.298 -2.497 HAT2 S30 36 S30 HAT3 HAT3 H 0 0 N N N -3.583 0.427 23.163 -3.585 1.646 -3.496 HAT3 S30 37 S30 HAM HAM H 0 1 N N N -2.628 -2.607 25.103 -4.039 3.816 -2.508 HAM S30 38 S30 HAE HAE H 0 1 N N N -4.100 -4.599 25.146 -4.657 5.054 -0.473 HAE S30 39 S30 HAD HAD H 0 1 N N N -6.173 -4.763 23.824 -4.257 4.063 1.745 HAD S30 40 S30 HAC HAC H 0 1 N N N -6.816 -2.876 22.316 -3.238 1.831 1.932 HAC S30 41 S30 HAA1 HAA1 H 0 0 N N N -3.933 -0.335 17.001 -5.171 -3.212 -1.052 HAA1 S30 42 S30 HAA2 HAA2 H 0 0 N N N -2.782 0.424 18.153 -5.271 -4.186 0.434 HAA2 S30 43 S30 HAA3 HAA3 H 0 0 N N N -3.633 -1.093 18.602 -5.242 -2.409 0.535 HAA3 S30 44 S30 HAF HAF H 0 1 N N N -4.988 1.920 16.891 -3.256 -5.430 0.200 HAF S30 45 S30 HAN HAN H 0 1 N N N -6.872 3.310 17.706 -0.803 -5.493 0.334 HAN S30 46 S30 HAO HAO H 0 1 N N N -7.771 2.957 19.977 0.506 -3.420 0.286 HAO S30 47 S30 HAS1 HAS1 H 0 0 N N N -8.129 -0.620 23.871 -0.486 1.949 -0.978 HAS1 S30 48 S30 HAS2 HAS2 H 0 0 N N N -6.506 -0.531 24.586 -0.572 2.055 0.797 HAS2 S30 49 S30 H2 H2 H 0 1 N N N -3.830 3.388 26.167 2.176 1.015 4.455 H2 S30 50 S30 HBE1 HBE1 H 0 0 N N N -7.760 5.576 27.234 6.030 -0.082 2.279 HBE1 S30 51 S30 HBE2 HBE2 H 0 0 N N N -7.054 6.379 25.999 5.656 -0.072 0.641 HBE2 S30 52 S30 HBG1 HBG1 H 0 0 N N N -12.406 5.542 25.663 6.162 -1.316 -3.524 HBG1 S30 53 S30 HBG2 HBG2 H 0 0 N N N -12.507 5.329 23.879 6.602 0.407 -3.604 HBG2 S30 54 S30 HBH HBH H 0 1 N N N -13.480 3.612 25.938 8.319 -0.903 -2.585 HBH S30 55 # 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 S30 CAT CAL SING N N 1 S30 CAL CAM SING Y N 2 S30 CAL CAK DOUB Y N 3 S30 CAM CAE DOUB Y N 4 S30 CAE CAD SING Y N 5 S30 CAD CAC DOUB Y N 6 S30 CAC CAK SING Y N 7 S30 CAK NAJ SING N N 8 S30 NAJ CAI SING N N 9 S30 NAJ CAR SING N N 10 S30 CAI OAB DOUB N N 11 S30 CAI CAH SING N N 12 S30 CAH CAG SING Y N 13 S30 CAH CAP DOUB Y N 14 S30 CAG CAA SING N N 15 S30 CAG CAF DOUB Y N 16 S30 CAF CAN SING Y N 17 S30 CAN CAO DOUB Y N 18 S30 CAO CAP SING Y N 19 S30 CAP NAQ SING N N 20 S30 NAQ CAR DOUB N N 21 S30 CAR CAS SING N N 22 S30 CAS NAV SING N N 23 S30 NAV NAU SING Y N 24 S30 NAV C6 SING Y N 25 S30 NAU CAZ DOUB Y N 26 S30 C6 N1 SING Y N 27 S30 C6 C5 DOUB Y N 28 S30 N1 C2 DOUB Y N 29 S30 C2 N3 SING Y N 30 S30 N3 C4 DOUB Y N 31 S30 C4 NBE SING N N 32 S30 C4 C5 SING Y N 33 S30 C5 CAZ SING Y N 34 S30 CAZ CBD SING N N 35 S30 CBD CBF TRIP N N 36 S30 CBF CBG SING N N 37 S30 CBG OBH SING N N 38 S30 CAT HAT1 SING N N 39 S30 CAT HAT2 SING N N 40 S30 CAT HAT3 SING N N 41 S30 CAM HAM SING N N 42 S30 CAE HAE SING N N 43 S30 CAD HAD SING N N 44 S30 CAC HAC SING N N 45 S30 CAA HAA1 SING N N 46 S30 CAA HAA2 SING N N 47 S30 CAA HAA3 SING N N 48 S30 CAF HAF SING N N 49 S30 CAN HAN SING N N 50 S30 CAO HAO SING N N 51 S30 CAS HAS1 SING N N 52 S30 CAS HAS2 SING N N 53 S30 C2 H2 SING N N 54 S30 NBE HBE1 SING N N 55 S30 NBE HBE2 SING N N 56 S30 CBG HBG1 SING N N 57 S30 CBG HBG2 SING N N 58 S30 OBH HBH SING N N 59 # 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 S30 SMILES ACDLabs 10.04 "O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn5nc(C#CCO)c4c(ncnc45)N" S30 SMILES_CANONICAL CACTVS 3.352 "Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(C#CCO)c5c(N)ncnc45" S30 SMILES CACTVS 3.352 "Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4nc(C#CCO)c5c(N)ncnc45" S30 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)C#CCO)c(ncn5)N" S30 SMILES "OpenEye OEToolkits" 1.6.1 "Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C)Cn4c5c(c(n4)C#CCO)c(ncn5)N" S30 InChI InChI 1.03 "InChI=1S/C25H21N7O2/c1-15-7-3-4-11-19(15)32-20(29-17-9-5-8-16(2)21(17)25(32)34)13-31-24-22(23(26)27-14-28-24)18(30-31)10-6-12-33/h3-5,7-9,11,14,33H,12-13H2,1-2H3,(H2,26,27,28)" S30 InChIKey InChI 1.03 GJBJSDBBRWPDBE-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 S30 "SYSTEMATIC NAME" ACDLabs 10.04 "2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one" S30 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[[4-amino-3-(3-hydroxyprop-1-ynyl)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 S30 "Create component" 2009-11-09 EBI S30 "Modify aromatic_flag" 2011-06-04 RCSB S30 "Modify descriptor" 2011-06-04 RCSB #