data_PP1 # _chem_comp.id PP1 _chem_comp.name "1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 281.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PP1 _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 1QCF _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 PP1 N1 N1 N 0 1 Y N N 26.428 31.461 39.668 0.805 -0.051 -1.897 N1 PP1 1 PP1 C2 C2 C 0 1 Y N N 26.466 28.964 36.863 -2.777 0.164 -2.441 C2 PP1 2 PP1 N3 N3 N 0 1 Y N N 26.860 30.084 37.584 -1.511 0.087 -2.788 N3 PP1 3 PP1 C4 C4 C 0 1 Y N N 26.227 30.417 38.776 -0.554 0.031 -1.862 C4 PP1 4 PP1 C5 C5 C 0 1 Y N N 25.186 29.632 39.257 -0.927 0.050 -0.505 C5 PP1 5 PP1 C6 C6 C 0 1 Y N N 24.789 28.506 38.521 -2.292 0.139 -0.185 C6 PP1 6 PP1 N7 N7 N 0 1 Y N N 25.428 28.183 37.336 -3.171 0.191 -1.181 N7 PP1 7 PP1 N8 N8 N 0 1 Y N N 25.520 31.311 40.699 1.304 -0.079 -0.591 N8 PP1 8 PP1 C9 C9 C 0 1 Y N N 24.754 30.187 40.454 0.313 -0.018 0.266 C9 PP1 9 PP1 N10 N10 N 0 1 N N N 23.776 27.724 38.945 -2.710 0.167 1.131 N10 PP1 10 PP1 C11 C11 C 0 1 Y N N 23.750 29.898 41.485 0.429 -0.023 1.744 C11 PP1 11 PP1 C12 C12 C 0 1 Y N N 23.784 28.645 42.127 -0.417 -0.823 2.509 C12 PP1 12 PP1 C13 C13 C 0 1 Y N N 22.852 28.331 43.124 -0.304 -0.824 3.884 C13 PP1 13 PP1 C14 C14 C 0 1 Y N N 21.875 29.265 43.494 0.646 -0.033 4.504 C14 PP1 14 PP1 C15 C15 C 0 1 Y N N 21.827 30.527 42.857 1.485 0.766 3.750 C15 PP1 15 PP1 C16 C16 C 0 1 Y N N 22.769 30.846 41.847 1.385 0.771 2.373 C16 PP1 16 PP1 C24 C24 C 0 1 N N N 20.882 28.910 44.572 0.764 -0.039 6.006 C24 PP1 17 PP1 C28 C28 C 0 1 N N N 27.365 32.599 39.461 1.618 -0.102 -3.115 C28 PP1 18 PP1 C29 C29 C 0 1 N N N 27.189 33.701 40.509 3.098 -0.191 -2.737 C29 PP1 19 PP1 C33 C33 C 0 1 N N N 27.183 33.293 38.111 1.227 -1.331 -3.938 C33 PP1 20 PP1 C37 C37 C 0 1 N N N 28.837 32.170 39.535 1.379 1.162 -3.942 C37 PP1 21 PP1 HC2 HC2 H 0 1 N N N 26.974 28.696 35.921 -3.525 0.208 -3.219 HC2 PP1 22 PP1 H101 1H10 H 0 0 N N N 23.487 26.905 38.409 -3.640 -0.002 1.348 H101 PP1 23 PP1 H102 2H10 H 0 0 N N N 22.957 28.315 39.087 -2.074 0.357 1.838 H102 PP1 24 PP1 HC12 HC12 H 0 0 N N N 24.548 27.901 41.845 -1.160 -1.441 2.027 HC12 PP1 25 PP1 HC13 HC13 H 0 0 N N N 22.887 27.345 43.618 -0.959 -1.444 4.478 HC13 PP1 26 PP1 HC15 HC15 H 0 0 N N N 21.056 31.260 43.147 2.225 1.382 4.239 HC15 PP1 27 PP1 HC16 HC16 H 0 0 N N N 22.738 31.827 41.344 2.044 1.393 1.785 HC16 PP1 28 PP1 H241 1H24 H 0 0 N N N 20.104 29.653 44.866 1.469 -0.811 6.313 H241 PP1 29 PP1 H242 2H24 H 0 0 N N N 20.375 27.957 44.290 1.119 0.933 6.346 H242 PP1 30 PP1 H243 3H24 H 0 0 N N N 21.442 28.599 45.484 -0.211 -0.243 6.446 H243 PP1 31 PP1 H291 1H29 H 0 0 N N N 27.890 34.553 40.353 3.703 -0.229 -3.642 H291 PP1 32 PP1 H292 2H29 H 0 0 N N N 26.131 34.053 40.547 3.376 0.683 -2.150 H292 PP1 33 PP1 H293 3H29 H 0 0 N N N 27.278 33.290 41.541 3.269 -1.092 -2.148 H293 PP1 34 PP1 H331 1H33 H 0 0 N N N 27.884 34.145 37.955 1.398 -2.232 -3.349 H331 PP1 35 PP1 H332 2H33 H 0 0 N N N 27.259 32.559 37.274 0.173 -1.267 -4.208 H332 PP1 36 PP1 H333 3H33 H 0 0 N N N 26.126 33.619 37.972 1.832 -1.369 -4.844 H333 PP1 37 PP1 H371 1H37 H 0 0 N N N 29.538 33.022 39.379 1.657 2.037 -3.355 H371 PP1 38 PP1 H372 2H37 H 0 0 N N N 29.053 31.641 40.492 1.984 1.124 -4.848 H372 PP1 39 PP1 H373 3H37 H 0 0 N N N 29.049 31.340 38.820 0.324 1.226 -4.211 H373 PP1 40 # 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 PP1 N1 C4 SING Y N 1 PP1 N1 N8 SING Y N 2 PP1 N1 C28 SING N N 3 PP1 C2 N3 DOUB Y N 4 PP1 C2 N7 SING Y N 5 PP1 C2 HC2 SING N N 6 PP1 N3 C4 SING Y N 7 PP1 C4 C5 DOUB Y N 8 PP1 C5 C6 SING Y N 9 PP1 C5 C9 SING Y N 10 PP1 C6 N7 DOUB Y N 11 PP1 C6 N10 SING N N 12 PP1 N8 C9 DOUB Y N 13 PP1 C9 C11 SING Y N 14 PP1 N10 H101 SING N N 15 PP1 N10 H102 SING N N 16 PP1 C11 C12 DOUB Y N 17 PP1 C11 C16 SING Y N 18 PP1 C12 C13 SING Y N 19 PP1 C12 HC12 SING N N 20 PP1 C13 C14 DOUB Y N 21 PP1 C13 HC13 SING N N 22 PP1 C14 C15 SING Y N 23 PP1 C14 C24 SING N N 24 PP1 C15 C16 DOUB Y N 25 PP1 C15 HC15 SING N N 26 PP1 C16 HC16 SING N N 27 PP1 C24 H241 SING N N 28 PP1 C24 H242 SING N N 29 PP1 C24 H243 SING N N 30 PP1 C28 C29 SING N N 31 PP1 C28 C33 SING N N 32 PP1 C28 C37 SING N N 33 PP1 C29 H291 SING N N 34 PP1 C29 H292 SING N N 35 PP1 C29 H293 SING N N 36 PP1 C33 H331 SING N N 37 PP1 C33 H332 SING N N 38 PP1 C33 H333 SING N N 39 PP1 C37 H371 SING N N 40 PP1 C37 H372 SING N N 41 PP1 C37 H373 SING N N 42 # 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 PP1 SMILES ACDLabs 10.04 "n1c(c2c(nc1)n(nc2c3ccc(cc3)C)C(C)(C)C)N" PP1 SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C" PP1 SMILES CACTVS 3.341 "Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C" PP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)c2c3c(ncnc3n(n2)C(C)(C)C)N" PP1 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)c2c3c(ncnc3n(n2)C(C)(C)C)N" PP1 InChI InChI 1.03 "InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)" PP1 InChIKey InChI 1.03 ZVPDNRVYHLRXLX-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 PP1 "SYSTEMATIC NAME" ACDLabs 10.04 "1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" PP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-tert-butyl-3-(4-methylphenyl)pyrazolo[4,5-e]pyrimidin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PP1 "Create component" 1999-07-08 RCSB PP1 "Modify aromatic_flag" 2011-06-04 RCSB PP1 "Modify descriptor" 2011-06-04 RCSB #