data_0J9 # _chem_comp.id 0J9 _chem_comp.name "1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-13 _chem_comp.pdbx_modified_date 2012-08-31 _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 317.388 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0J9 _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 4GKH _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 0J9 N1 N1 N 0 1 Y N N 83.823 49.725 -38.261 -2.135 -2.998 0.914 N1 0J9 1 0J9 C2 C2 C 0 1 Y N N 82.667 50.412 -37.946 -3.264 -2.313 0.933 C2 0J9 2 0J9 N3 N3 N 0 1 Y N N 81.867 49.865 -36.952 -3.338 -1.054 0.563 N3 0J9 3 0J9 C4 C4 C 0 1 Y N N 82.229 48.720 -36.347 -2.252 -0.403 0.147 C4 0J9 4 0J9 C5 C5 C 0 1 Y N N 83.363 48.055 -36.653 -1.025 -1.091 0.110 C5 0J9 5 0J9 C6 C6 C 0 1 Y N N 84.141 48.588 -37.634 -0.998 -2.436 0.514 C6 0J9 6 0J9 CAA CAA C 0 1 N N N 79.205 48.529 -35.827 -3.632 2.201 0.960 CAA 0J9 7 0J9 CAB CAB C 0 1 N N N 79.892 47.327 -33.758 -4.103 1.486 -1.387 CAB 0J9 8 0J9 CAC CAC C 0 1 N N N 80.442 49.763 -34.011 -2.344 3.201 -0.933 CAC 0J9 9 0J9 NAD NAD N 0 1 N N N 85.264 47.998 -38.010 0.181 -3.157 0.497 NAD 0J9 10 0J9 CAE CAE C 0 1 Y N N 83.086 41.892 -35.359 4.336 1.959 1.258 CAE 0J9 11 0J9 CAF CAF C 0 1 Y N N 82.125 42.897 -35.355 2.985 2.241 1.451 CAF 0J9 12 0J9 CAI CAI C 0 1 Y N N 85.616 46.139 -35.944 1.820 -1.456 -1.391 CAI 0J9 13 0J9 CAJ CAJ C 0 1 Y N N 84.426 42.230 -35.490 4.728 0.923 0.467 CAJ 0J9 14 0J9 CAK CAK C 0 1 Y N N 86.161 43.824 -35.758 4.129 -0.953 -0.988 CAK 0J9 15 0J9 CAL CAL C 0 1 Y N N 82.511 44.227 -35.493 2.020 1.485 0.858 CAL 0J9 16 0J9 NAO NAO N 0 1 Y N N 82.235 47.025 -35.156 -0.650 0.998 -0.602 NAO 0J9 17 0J9 CAQ CAQ C 0 1 Y N N 84.262 45.945 -35.712 1.411 -0.404 -0.588 CAQ 0J9 18 0J9 CAR CAR C 0 1 Y N N 83.407 47.012 -35.783 -0.029 -0.138 -0.380 CAR 0J9 19 0J9 CAS CAS C 0 1 Y N N 84.807 43.558 -35.625 3.759 0.124 -0.165 CAS 0J9 20 0J9 CAT CAT C 0 1 Y N N 83.852 44.590 -35.628 2.387 0.407 0.041 CAT 0J9 21 0J9 NAW NAW N 0 1 Y N N 81.602 48.061 -35.378 -2.007 0.866 -0.289 NAW 0J9 22 0J9 CAX CAX C 0 1 N N N 80.304 48.429 -34.753 -3.011 1.927 -0.411 CAX 0J9 23 0J9 CAG CAG C 0 1 Y N N 86.574 45.135 -35.884 3.171 -1.712 -1.591 CAG 0J9 24 0J9 H1 H1 H 0 1 N N N 82.399 51.330 -38.448 -4.164 -2.809 1.265 H1 0J9 25 0J9 H2 H2 H 0 1 N N N 78.251 48.802 -35.352 -2.854 2.515 1.656 H2 0J9 26 0J9 H3 H3 H 0 1 N N N 79.481 49.298 -36.563 -4.379 2.990 0.869 H3 0J9 27 0J9 H4 H4 H 0 1 N N N 79.098 47.558 -36.334 -4.107 1.293 1.332 H4 0J9 28 0J9 H5 H5 H 0 1 N N N 80.660 47.232 -32.976 -4.849 2.275 -1.478 H5 0J9 29 0J9 H6 H6 H 0 1 N N N 78.930 47.592 -33.296 -3.660 1.291 -2.364 H6 0J9 30 0J9 H7 H7 H 0 1 N N N 79.792 46.370 -34.292 -4.578 0.578 -1.015 H7 0J9 31 0J9 H8 H8 H 0 1 N N N 81.229 49.679 -33.247 -1.566 3.516 -0.237 H8 0J9 32 0J9 H9 H9 H 0 1 N N N 80.709 50.555 -34.727 -1.901 3.006 -1.909 H9 0J9 33 0J9 H10 H10 H 0 1 N N N 79.487 50.013 -33.527 -3.091 3.990 -1.023 H10 0J9 34 0J9 H11 H11 H 0 1 N N N 85.697 48.535 -38.734 0.168 -4.111 0.668 H11 0J9 35 0J9 H12 H12 H 0 1 N N N 85.884 47.931 -37.228 1.021 -2.708 0.313 H12 0J9 36 0J9 H13 H13 H 0 1 N N N 82.792 40.857 -35.261 5.082 2.573 1.741 H13 0J9 37 0J9 H14 H14 H 0 1 N N N 81.080 42.646 -35.245 2.699 3.071 2.080 H14 0J9 38 0J9 H15 H15 H 0 1 N N N 85.947 47.138 -36.188 1.081 -2.073 -1.881 H15 0J9 39 0J9 H16 H16 H 0 1 N N N 85.177 41.454 -35.487 5.779 0.715 0.326 H16 0J9 40 0J9 H17 H17 H 0 1 N N N 86.881 43.019 -35.763 5.174 -1.179 -1.144 H17 0J9 41 0J9 H18 H18 H 0 1 N N N 81.754 44.997 -35.496 0.976 1.715 1.016 H18 0J9 42 0J9 H19 H19 H 0 1 N N N 87.625 45.376 -35.935 3.467 -2.537 -2.221 H19 0J9 43 # 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 0J9 N1 C2 DOUB Y N 1 0J9 N1 C6 SING Y N 2 0J9 NAD C6 SING N N 3 0J9 C2 N3 SING Y N 4 0J9 C6 C5 DOUB Y N 5 0J9 N3 C4 DOUB Y N 6 0J9 C5 C4 SING Y N 7 0J9 C5 CAR SING Y N 8 0J9 C4 NAW SING Y N 9 0J9 CAI CAG DOUB Y N 10 0J9 CAI CAQ SING Y N 11 0J9 CAG CAK SING Y N 12 0J9 CAA CAX SING N N 13 0J9 CAR CAQ SING N N 14 0J9 CAR NAO DOUB Y N 15 0J9 CAK CAS DOUB Y N 16 0J9 CAQ CAT DOUB Y N 17 0J9 CAT CAS SING Y N 18 0J9 CAT CAL SING Y N 19 0J9 CAS CAJ SING Y N 20 0J9 CAL CAF DOUB Y N 21 0J9 CAJ CAE DOUB Y N 22 0J9 NAW NAO SING Y N 23 0J9 NAW CAX SING N N 24 0J9 CAE CAF SING Y N 25 0J9 CAX CAC SING N N 26 0J9 CAX CAB SING N N 27 0J9 C2 H1 SING N N 28 0J9 CAA H2 SING N N 29 0J9 CAA H3 SING N N 30 0J9 CAA H4 SING N N 31 0J9 CAB H5 SING N N 32 0J9 CAB H6 SING N N 33 0J9 CAB H7 SING N N 34 0J9 CAC H8 SING N N 35 0J9 CAC H9 SING N N 36 0J9 CAC H10 SING N N 37 0J9 NAD H11 SING N N 38 0J9 NAD H12 SING N N 39 0J9 CAE H13 SING N N 40 0J9 CAF H14 SING N N 41 0J9 CAI H15 SING N N 42 0J9 CAJ H16 SING N N 43 0J9 CAK H17 SING N N 44 0J9 CAL H18 SING N N 45 0J9 CAG H19 SING N N 46 # 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 0J9 SMILES ACDLabs 12.01 "n1c(c2c(nc1)n(nc2c4c3ccccc3ccc4)C(C)(C)C)N" 0J9 InChI InChI 1.03 "InChI=1S/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,1-3H3,(H2,20,21,22)" 0J9 InChIKey InChI 1.03 XSHQBIXMLULFEV-UHFFFAOYSA-N 0J9 SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)n1nc(c2cccc3ccccc23)c4c(N)ncnc14" 0J9 SMILES CACTVS 3.370 "CC(C)(C)n1nc(c2cccc3ccccc23)c4c(N)ncnc14" 0J9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)n1c2c(c(n1)c3cccc4c3cccc4)c(ncn2)N" 0J9 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)n1c2c(c(n1)c3cccc4c3cccc4)c(ncn2)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 0J9 "SYSTEMATIC NAME" ACDLabs 12.01 "1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" 0J9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-tert-butyl-3-naphthalen-1-yl-pyrazolo[3,4-d]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 0J9 "Create component" 2012-08-13 RCSB 0J9 "Initial release" 2012-08-31 RCSB #