data_BK5 # _chem_comp.id BK5 _chem_comp.name "3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms RM-1-89 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-27 _chem_comp.pdbx_modified_date 2020-06-17 _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 347.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BK5 _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 3SXF _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 BK5 N1 N1 N 0 1 Y N N 21.372 12.289 63.415 3.830 2.827 0.543 N1 BK5 1 BK5 C2 C2 C 0 1 Y N N 22.537 12.891 63.174 4.958 2.140 0.571 C2 BK5 2 BK5 N3 N3 N 0 1 Y N N 22.630 14.214 63.134 5.003 0.840 0.381 N3 BK5 3 BK5 C4 C4 C 0 1 Y N N 21.540 14.982 63.322 3.888 0.147 0.148 C4 BK5 4 BK5 C5 C5 C 0 1 Y N N 20.308 14.400 63.581 2.662 0.837 0.109 C5 BK5 5 BK5 C6 C6 C 0 1 Y N N 20.248 12.996 63.629 2.666 2.226 0.317 C6 BK5 6 BK5 CAA CAA C 0 1 N N N 9.740 14.735 65.346 -8.478 -0.261 0.218 CAA BK5 7 BK5 CAB CAB C 0 1 N N N 22.213 18.568 63.835 4.279 -3.282 0.951 CAB BK5 8 BK5 CAC CAC C 0 1 N N N 22.573 17.496 61.579 4.565 -2.914 -1.503 CAC BK5 9 BK5 NAD NAD N 0 1 N N N 19.120 12.323 63.863 1.490 2.949 0.288 NAD BK5 10 BK5 CAE CAE C 0 1 Y N N 14.270 13.995 66.636 -4.371 -1.092 0.693 CAE BK5 11 BK5 CAF CAF C 0 1 Y N N 17.207 16.224 63.232 -0.277 1.173 -1.054 CAF BK5 12 BK5 CAG CAG C 0 1 Y N N 15.644 13.998 66.390 -3.044 -1.351 0.835 CAG BK5 13 BK5 CAH CAH C 0 1 Y N N 15.835 16.229 63.480 -1.605 1.423 -1.191 CAH BK5 14 BK5 CAJ CAJ C 0 1 Y N N 13.938 15.491 64.776 -3.924 0.822 -0.692 CAJ BK5 15 BK5 CAK CAK C 0 1 Y N N 17.549 14.728 65.080 -0.723 -0.758 0.337 CAK BK5 16 BK5 CAL CAL C 0 1 N N N 11.211 14.939 64.950 -7.028 -0.678 0.475 CAL BK5 17 BK5 NAO NAO N 0 1 Y N N 20.178 16.611 63.567 2.234 -1.327 -0.265 NAO BK5 18 BK5 OAP OAP O 0 1 N N N 12.079 14.730 66.094 -6.147 0.224 -0.198 OAP BK5 19 BK5 CAQ CAQ C 0 1 Y N N 13.413 14.740 65.823 -4.814 -0.007 -0.071 CAQ BK5 20 BK5 CAR CAR C 0 1 Y N N 18.077 15.460 64.014 0.177 0.084 -0.292 CAR BK5 21 BK5 CAT CAT C 0 1 Y N N 19.446 15.499 63.738 1.632 -0.166 -0.161 CAT BK5 22 BK5 CAU CAU C 0 1 Y N N 15.313 15.484 64.530 -2.546 0.586 -0.562 CAU BK5 23 BK5 CAV CAV C 0 1 Y N N 16.172 14.739 65.340 -2.099 -0.516 0.209 CAV BK5 24 BK5 CAY CAY C 0 1 N N N 22.454 17.254 63.088 4.602 -2.246 -0.127 CAY BK5 25 BK5 NAZ NAZ N 0 1 Y N N 21.355 16.299 63.330 3.611 -1.168 -0.081 NAZ BK5 26 BK5 H2 H2 H 0 1 N N N 23.420 12.292 63.009 5.882 2.668 0.757 H2 BK5 27 BK5 HAA HAA H 0 1 N N N 9.097 14.897 64.468 -9.150 -0.948 0.731 HAA BK5 28 BK5 HAAA HAAA H 0 0 N N N 9.600 13.710 65.719 -8.637 0.750 0.593 HAAA BK5 29 BK5 HAAB HAAB H 0 0 N N N 9.470 15.452 66.135 -8.679 -0.287 -0.853 HAAB BK5 30 BK5 HAB HAB H 0 1 N N N 22.131 18.368 64.914 5.016 -4.084 0.917 HAB BK5 31 BK5 HABA HABA H 0 0 N N N 23.054 19.253 63.652 4.305 -2.806 1.932 HABA BK5 32 BK5 HABB HABB H 0 0 N N N 21.280 19.028 63.476 3.285 -3.693 0.774 HABB BK5 33 BK5 HAC HAC H 0 1 N N N 22.746 16.538 61.066 4.795 -2.176 -2.272 HAC BK5 34 BK5 HACA HACA H 0 0 N N N 21.643 17.949 61.206 5.302 -3.716 -1.538 HACA BK5 35 BK5 HACB HACB H 0 0 N N N 23.416 18.174 61.382 3.571 -3.326 -1.681 HACB BK5 36 BK5 HNAD HNAD H 0 0 N N N 19.306 11.341 63.840 1.516 3.914 0.189 HNAD BK5 37 BK5 HNAA HNAA H 0 0 N N N 18.763 12.573 64.763 0.637 2.493 0.367 HNAA BK5 38 BK5 HAE HAE H 0 1 N N N 13.870 13.416 67.455 -5.093 -1.734 1.175 HAE BK5 39 BK5 HAF HAF H 0 1 N N N 17.603 16.820 62.423 0.439 1.820 -1.539 HAF BK5 40 BK5 HAG HAG H 0 1 N N N 16.302 13.419 67.021 -2.716 -2.193 1.425 HAG BK5 41 BK5 HAH HAH H 0 1 N N N 15.177 16.813 62.854 -1.938 2.264 -1.779 HAH BK5 42 BK5 HAJ HAJ H 0 1 N N N 13.282 16.080 64.153 -4.279 1.656 -1.280 HAJ BK5 43 BK5 HAK HAK H 0 1 N N N 18.208 14.148 65.710 -0.369 -1.594 0.921 HAK BK5 44 BK5 HAL HAL H 0 1 N N N 11.475 14.219 64.161 -6.827 -0.652 1.546 HAL BK5 45 BK5 HALA HALA H 0 0 N N N 11.345 15.966 64.578 -6.869 -1.689 0.100 HALA BK5 46 BK5 HAY HAY H 0 1 N N N 23.396 16.832 63.468 5.595 -1.834 0.050 HAY BK5 47 # # 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 BK5 N1 C6 DOUB Y N 1 BK5 C2 N1 SING Y N 2 BK5 N3 C2 DOUB Y N 3 BK5 N3 C4 SING Y N 4 BK5 C4 NAZ SING Y N 5 BK5 C4 C5 DOUB Y N 6 BK5 C5 C6 SING Y N 7 BK5 C5 CAT SING Y N 8 BK5 C6 NAD SING N N 9 BK5 CAC CAY SING N N 10 BK5 CAF CAH DOUB Y N 11 BK5 CAF CAR SING Y N 12 BK5 CAG CAE DOUB Y N 13 BK5 CAH CAU SING Y N 14 BK5 CAJ CAQ DOUB Y N 15 BK5 CAK CAV SING Y N 16 BK5 CAL CAA SING N N 17 BK5 CAL OAP SING N N 18 BK5 NAO CAT DOUB Y N 19 BK5 CAQ CAE SING Y N 20 BK5 CAQ OAP SING N N 21 BK5 CAR CAK DOUB Y N 22 BK5 CAT CAR SING N N 23 BK5 CAU CAJ SING Y N 24 BK5 CAU CAV DOUB Y N 25 BK5 CAV CAG SING Y N 26 BK5 CAY CAB SING N N 27 BK5 CAY NAZ SING N N 28 BK5 NAZ NAO SING Y N 29 BK5 C2 H2 SING N N 30 BK5 CAA HAA SING N N 31 BK5 CAA HAAA SING N N 32 BK5 CAA HAAB SING N N 33 BK5 CAB HAB SING N N 34 BK5 CAB HABA SING N N 35 BK5 CAB HABB SING N N 36 BK5 CAC HAC SING N N 37 BK5 CAC HACA SING N N 38 BK5 CAC HACB SING N N 39 BK5 NAD HNAD SING N N 40 BK5 NAD HNAA SING N N 41 BK5 CAE HAE SING N N 42 BK5 CAF HAF SING N N 43 BK5 CAG HAG SING N N 44 BK5 CAH HAH SING N N 45 BK5 CAJ HAJ SING N N 46 BK5 CAK HAK SING N N 47 BK5 CAL HAL SING N N 48 BK5 CAL HALA SING N N 49 BK5 CAY HAY SING N N 50 # # 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 BK5 SMILES ACDLabs 12.01 "n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3cc4)C(C)C)N" BK5 InChI InChI 1.03 "InChI=1S/C20H21N5O/c1-4-26-16-8-7-13-9-15(6-5-14(13)10-16)18-17-19(21)22-11-23-20(17)25(24-18)12(2)3/h5-12H,4H2,1-3H3,(H2,21,22,23)" BK5 InChIKey InChI 1.03 MJOCJDMQRCJQJF-UHFFFAOYSA-N BK5 SMILES_CANONICAL CACTVS 3.370 "CCOc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc(N)c34" BK5 SMILES CACTVS 3.370 "CCOc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc(N)c34" BK5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)C(C)C)N" BK5 SMILES "OpenEye OEToolkits" 1.7.2 "CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)C(C)C)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 BK5 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" BK5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-(6-ethoxynaphthalen-2-yl)-1-propan-2-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 BK5 "Create component" 2011-07-27 RCSB BK5 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BK5 _pdbx_chem_comp_synonyms.name RM-1-89 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##