data_RB1 # _chem_comp.id RB1 _chem_comp.name "3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-15 _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 297.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RB1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 RB1 C20 C20 C 0 1 N N N -37.429 -11.586 18.066 2.871 3.036 -0.121 C20 RB1 1 RB1 C19 C19 C 0 1 N N N -37.332 -10.299 17.241 3.139 1.597 0.325 C19 RB1 2 RB1 C21 C21 C 0 1 N N N -36.868 -10.627 15.820 4.446 1.104 -0.300 C21 RB1 3 RB1 C22 C22 C 0 1 N N N -38.698 -9.605 17.202 3.253 1.549 1.850 C22 RB1 4 RB1 N7 N7 N 0 1 Y N N -36.344 -9.391 17.888 2.035 0.737 -0.110 N7 RB1 5 RB1 N8 N8 N 0 1 Y N N -35.733 -9.675 18.921 0.904 1.152 -0.824 N8 RB1 6 RB1 C3 C3 C 0 1 Y N N -35.998 -8.192 17.417 1.936 -0.605 0.106 C3 RB1 7 RB1 N2 N2 N 0 1 Y N N -36.362 -7.463 16.350 2.692 -1.513 0.721 N2 RB1 8 RB1 C1 C1 C 0 1 Y N N -35.829 -6.266 16.143 2.319 -2.772 0.775 C1 RB1 9 RB1 N6 N6 N 0 1 Y N N -34.927 -5.765 16.970 1.192 -3.205 0.239 N6 RB1 10 RB1 C5 C5 C 0 1 Y N N -34.514 -6.441 18.051 0.366 -2.376 -0.391 C5 RB1 11 RB1 N10 N10 N 0 1 N N N -33.613 -5.917 18.876 -0.810 -2.837 -0.949 N10 RB1 12 RB1 C4 C4 C 0 1 Y N N -35.053 -7.696 18.306 0.721 -1.016 -0.476 C4 RB1 13 RB1 C9 C9 C 0 1 Y N N -34.912 -8.684 19.271 0.126 0.131 -1.044 C9 RB1 14 RB1 C11 C11 C 0 1 N N N -33.978 -8.669 20.486 -1.188 0.169 -1.782 C11 RB1 15 RB1 C12 C12 C 0 1 Y N N -34.573 -9.492 21.625 -2.283 0.590 -0.837 C12 RB1 16 RB1 C13 C13 C 0 1 Y N N -34.415 -10.877 21.656 -2.982 -0.362 -0.121 C13 RB1 17 RB1 C17 C17 C 0 1 Y N N -35.269 -8.854 22.647 -2.591 1.930 -0.690 C17 RB1 18 RB1 C16 C16 C 0 1 Y N N -35.796 -9.593 23.703 -3.595 2.321 0.176 C16 RB1 19 RB1 C15 C15 C 0 1 Y N N -35.633 -10.975 23.737 -4.294 1.372 0.898 C15 RB1 20 RB1 C14 C14 C 0 1 Y N N -34.948 -11.617 22.711 -3.987 0.027 0.753 C14 RB1 21 RB1 O18 O18 O 0 1 N N N -34.800 -12.970 22.735 -4.672 -0.908 1.462 O18 RB1 22 RB1 H201 1H20 H 0 0 N N N -38.349 -11.566 18.669 2.790 3.070 -1.208 H201 RB1 23 RB1 H202 2H20 H 0 0 N N N -36.556 -11.662 18.731 1.940 3.387 0.324 H202 RB1 24 RB1 H203 3H20 H 0 0 N N N -37.452 -12.454 17.391 3.692 3.675 0.202 H203 RB1 25 RB1 H211 1H21 H 0 0 N N N -36.324 -11.583 15.824 5.267 1.744 0.024 H211 RB1 26 RB1 H212 2H21 H 0 0 N N N -36.204 -9.828 15.458 4.637 0.079 0.018 H212 RB1 27 RB1 H213 3H21 H 0 0 N N N -37.742 -10.706 15.157 4.365 1.138 -1.386 H213 RB1 28 RB1 H221 1H22 H 0 0 N N N -39.416 -10.240 16.663 2.322 1.900 2.295 H221 RB1 29 RB1 H222 2H22 H 0 0 N N N -38.603 -8.638 16.686 3.444 0.524 2.168 H222 RB1 30 RB1 H223 3H22 H 0 0 N N N -39.055 -9.439 18.229 4.074 2.188 2.173 H223 RB1 31 RB1 H1 H1 H 0 1 N N N -36.137 -5.690 15.283 2.959 -3.482 1.278 H1 RB1 32 RB1 H101 1H10 H 0 0 N N N -33.261 -6.358 19.702 -1.449 -2.210 -1.320 H101 RB1 33 RB1 H102 2H10 H 0 0 N N N -33.341 -5.014 18.543 -0.997 -3.789 -0.970 H102 RB1 34 RB1 H111 1H11 H 0 0 N N N -33.850 -7.630 20.825 -1.123 0.882 -2.604 H111 RB1 35 RB1 H112 2H11 H 0 0 N N N -33.006 -9.098 20.200 -1.411 -0.822 -2.177 H112 RB1 36 RB1 H13 H13 H 0 1 N N N -33.880 -11.377 20.862 -2.741 -1.409 -0.237 H13 RB1 37 RB1 H17 H17 H 0 1 N N N -35.401 -7.782 22.621 -2.047 2.674 -1.254 H17 RB1 38 RB1 H16 H16 H 0 1 N N N -36.332 -9.093 24.497 -3.834 3.368 0.289 H16 RB1 39 RB1 H15 H15 H 0 1 N N N -36.038 -11.548 24.558 -5.078 1.677 1.576 H15 RB1 40 RB1 H18 H18 H 0 1 N N N -34.766 -13.301 21.845 -5.431 -1.167 0.921 H18 RB1 41 # 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 RB1 C20 C19 SING N N 1 RB1 C20 H201 SING N N 2 RB1 C20 H202 SING N N 3 RB1 C20 H203 SING N N 4 RB1 C19 C21 SING N N 5 RB1 C19 C22 SING N N 6 RB1 C19 N7 SING N N 7 RB1 C21 H211 SING N N 8 RB1 C21 H212 SING N N 9 RB1 C21 H213 SING N N 10 RB1 C22 H221 SING N N 11 RB1 C22 H222 SING N N 12 RB1 C22 H223 SING N N 13 RB1 N7 N8 SING Y N 14 RB1 N7 C3 SING Y N 15 RB1 N8 C9 DOUB Y N 16 RB1 C3 N2 SING Y N 17 RB1 C3 C4 DOUB Y N 18 RB1 N2 C1 DOUB Y N 19 RB1 C1 N6 SING Y N 20 RB1 C1 H1 SING N N 21 RB1 N6 C5 DOUB Y N 22 RB1 C5 N10 SING N N 23 RB1 C5 C4 SING Y N 24 RB1 N10 H101 SING N N 25 RB1 N10 H102 SING N N 26 RB1 C4 C9 SING Y N 27 RB1 C9 C11 SING N N 28 RB1 C11 C12 SING N N 29 RB1 C11 H111 SING N N 30 RB1 C11 H112 SING N N 31 RB1 C12 C13 DOUB Y N 32 RB1 C12 C17 SING Y N 33 RB1 C13 C14 SING Y N 34 RB1 C13 H13 SING N N 35 RB1 C17 C16 DOUB Y N 36 RB1 C17 H17 SING N N 37 RB1 C16 C15 SING Y N 38 RB1 C16 H16 SING N N 39 RB1 C15 C14 DOUB Y N 40 RB1 C15 H15 SING N N 41 RB1 C14 O18 SING N N 42 RB1 O18 H18 SING N N 43 # 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 RB1 SMILES ACDLabs 10.04 "n1c(c2c(nc1)n(nc2Cc3cccc(O)c3)C(C)(C)C)N" RB1 SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)n1nc(Cc2cccc(O)c2)c3c(N)ncnc13" RB1 SMILES CACTVS 3.341 "CC(C)(C)n1nc(Cc2cccc(O)c2)c3c(N)ncnc13" RB1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)O)c(ncn2)N" RB1 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)O)c(ncn2)N" RB1 InChI InChI 1.03 "InChI=1S/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)12(20-21)8-10-5-4-6-11(22)7-10/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19)" RB1 InChIKey InChI 1.03 QMAIQPBRCNEJAT-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 RB1 "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenol" RB1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(4-amino-1-tert-butyl-pyrazolo[4,5-e]pyrimidin-3-yl)methyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RB1 "Create component" 2005-11-15 RCSB RB1 "Modify descriptor" 2011-06-04 RCSB #