data_BK4 # _chem_comp.id BK4 _chem_comp.name "3-(6-methoxynaphthalen-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 "C19 H19 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms RM-1-87 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-27 _chem_comp.pdbx_modified_date 2021-03-01 _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 333.387 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BK4 _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 3T3V _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 BK4 N1 N1 N 0 1 Y N N 16.686 11.623 62.700 3.450 -2.844 -0.530 N1 BK4 1 BK4 C2 C2 C 0 1 Y N N 17.885 12.117 62.369 4.584 -2.166 -0.553 C2 BK4 2 BK4 N3 N3 N 0 1 Y N N 18.017 13.435 62.237 4.638 -0.866 -0.364 N3 BK4 3 BK4 C4 C4 C 0 1 Y N N 16.971 14.270 62.446 3.527 -0.165 -0.137 C4 BK4 4 BK4 C5 C5 C 0 1 Y N N 15.724 13.778 62.807 2.295 -0.845 -0.104 C5 BK4 5 BK4 C6 C6 C 0 1 Y N N 15.597 12.392 62.925 2.290 -2.234 -0.312 C6 BK4 6 BK4 CAA CAA C 0 1 N N N 6.855 14.748 64.684 -7.381 0.744 -0.524 CAA BK4 7 BK4 CAB CAB C 0 1 N N N 17.885 17.865 62.701 3.949 3.261 -0.940 CAB BK4 8 BK4 CAC CAC C 0 1 N N N 18.040 16.646 60.513 4.217 2.892 1.517 CAC BK4 9 BK4 NAD NAD N 0 1 N N N 14.459 11.796 63.255 1.107 -2.948 -0.289 NAD BK4 10 BK4 CAF CAF C 0 1 Y N N 9.948 13.540 66.159 -4.720 1.137 -0.728 CAF BK4 11 BK4 CAG CAG C 0 1 Y N N 12.677 15.635 62.524 -0.653 -1.158 1.043 CAG BK4 12 BK4 CAH CAH C 0 1 Y N N 11.290 13.547 65.839 -3.389 1.386 -0.863 CAH BK4 13 BK4 CAI CAI C 0 1 Y N N 11.318 15.660 62.848 -1.983 -1.397 1.173 CAI BK4 14 BK4 CAJ CAJ C 0 1 Y N N 9.492 14.973 64.282 -4.295 -0.779 0.661 CAJ BK4 15 BK4 CAK CAK C 0 1 Y N N 13.113 14.208 64.413 -1.076 0.775 -0.352 CAK BK4 16 BK4 NAN NAN N 0 1 Y N N 15.694 15.970 62.659 1.881 1.323 0.266 NAN BK4 17 BK4 OAO OAO O 0 1 N N N 7.734 14.236 65.728 -6.510 -0.164 0.154 OAO BK4 18 BK4 CAP CAP C 0 1 Y N N 9.044 14.253 65.379 -5.175 0.057 0.034 CAP BK4 19 BK4 CAQ CAQ C 0 1 Y N N 13.581 14.903 63.296 -0.186 -0.072 0.283 CAQ BK4 20 BK4 CAS CAS C 0 1 Y N N 14.931 14.912 62.947 1.271 0.166 0.159 CAS BK4 21 BK4 CAT CAT C 0 1 Y N N 10.848 14.959 63.955 -2.914 -0.554 0.539 CAT BK4 22 BK4 CAU CAU C 0 1 Y N N 11.754 14.235 64.737 -2.455 0.545 -0.231 CAU BK4 23 BK4 CAX CAX C 0 1 N N N 17.982 16.492 62.038 4.257 2.223 0.141 CAX BK4 24 BK4 NAY NAY N 0 1 Y N N 16.849 15.599 62.393 3.258 1.153 0.090 NAY BK4 25 BK4 H2 H2 H 0 1 N N N 18.728 11.460 62.212 5.504 -2.701 -0.734 H2 BK4 26 BK4 HAA HAA H 0 1 N N N 5.812 14.707 65.030 -7.216 1.754 -0.149 HAA BK4 27 BK4 HAAA HAAA H 0 0 N N N 7.125 15.790 64.456 -7.174 0.715 -1.594 HAAA BK4 28 BK4 HAAB HAAB H 0 0 N N N 6.966 14.134 63.778 -8.417 0.455 -0.346 HAAB BK4 29 BK4 HAB HAB H 0 1 N N N 17.844 17.743 63.793 3.978 2.784 -1.920 HAB BK4 30 BK4 HABA HABA H 0 0 N N N 18.767 18.465 62.432 2.958 3.680 -0.769 HABA BK4 31 BK4 HABB HABB H 0 0 N N N 16.974 18.376 62.355 4.692 4.057 -0.901 HABB BK4 32 BK4 HAC HAC H 0 1 N N N 18.110 15.652 60.046 3.225 3.312 1.687 HAC BK4 33 BK4 HACA HACA H 0 0 N N N 17.130 17.153 60.161 4.436 2.153 2.287 HACA BK4 34 BK4 HACB HACB H 0 0 N N N 18.922 17.243 60.238 4.960 3.689 1.555 HACB BK4 35 BK4 HNAD HNAD H 0 0 N N N 14.598 10.806 63.287 1.125 -3.913 -0.190 HNAD BK4 36 BK4 HNAA HNAA H 0 0 N N N 14.162 12.120 64.153 0.259 -2.485 -0.373 HNAA BK4 37 BK4 HAF HAF H 0 1 N N N 9.600 12.981 67.015 -5.434 1.785 -1.214 HAF BK4 38 BK4 HAG HAG H 0 1 N N N 13.032 16.188 61.667 0.056 -1.809 1.533 HAG BK4 39 BK4 HAH HAH H 0 1 N N N 11.988 13.006 66.461 -3.052 2.225 -1.452 HAH BK4 40 BK4 HAI HAI H 0 1 N N N 10.630 16.225 62.237 -2.326 -2.236 1.760 HAI BK4 41 BK4 HAJ HAJ H 0 1 N N N 8.795 15.541 63.684 -4.659 -1.610 1.247 HAJ BK4 42 BK4 HAK HAK H 0 1 N N N 13.803 13.649 65.028 -0.712 1.609 -0.934 HAK BK4 43 BK4 HAX HAX H 0 1 N N N 18.905 16.026 62.414 5.249 1.804 -0.029 HAX BK4 44 # # 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 BK4 N1 C6 DOUB Y N 1 BK4 C2 N1 SING Y N 2 BK4 C2 H2 SING N N 3 BK4 N3 C2 DOUB Y N 4 BK4 N3 C4 SING Y N 5 BK4 C4 C5 DOUB Y N 6 BK4 C5 C6 SING Y N 7 BK4 C5 CAS SING Y N 8 BK4 C6 NAD SING N N 9 BK4 CAA OAO SING N N 10 BK4 CAA HAA SING N N 11 BK4 CAA HAAA SING N N 12 BK4 CAA HAAB SING N N 13 BK4 CAB HAB SING N N 14 BK4 CAB HABA SING N N 15 BK4 CAB HABB SING N N 16 BK4 CAC CAX SING N N 17 BK4 CAC HAC SING N N 18 BK4 CAC HACA SING N N 19 BK4 CAC HACB SING N N 20 BK4 NAD HNAD SING N N 21 BK4 NAD HNAA SING N N 22 BK4 CAF HAF SING N N 23 BK4 CAG CAI DOUB Y N 24 BK4 CAG CAQ SING Y N 25 BK4 CAG HAG SING N N 26 BK4 CAH CAF DOUB Y N 27 BK4 CAH HAH SING N N 28 BK4 CAI CAT SING Y N 29 BK4 CAI HAI SING N N 30 BK4 CAJ CAP DOUB Y N 31 BK4 CAJ HAJ SING N N 32 BK4 CAK CAU SING Y N 33 BK4 CAK HAK SING N N 34 BK4 NAN CAS DOUB Y N 35 BK4 CAP CAF SING Y N 36 BK4 CAP OAO SING N N 37 BK4 CAQ CAK DOUB Y N 38 BK4 CAS CAQ SING N N 39 BK4 CAT CAJ SING Y N 40 BK4 CAT CAU DOUB Y N 41 BK4 CAU CAH SING Y N 42 BK4 CAX CAB SING N N 43 BK4 CAX NAY SING N N 44 BK4 CAX HAX SING N N 45 BK4 NAY C4 SING Y N 46 BK4 NAY NAN SING Y N 47 # # 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 BK4 SMILES ACDLabs 12.01 "n1c(c2c(nc1)n(nc2c4cc3ccc(OC)cc3cc4)C(C)C)N" BK4 InChI InChI 1.03 "InChI=1S/C19H19N5O/c1-11(2)24-19-16(18(20)21-10-22-19)17(23-24)14-5-4-13-9-15(25-3)7-6-12(13)8-14/h4-11H,1-3H3,(H2,20,21,22)" BK4 InChIKey InChI 1.03 YTSDNPLOCDVGNB-UHFFFAOYSA-N BK4 SMILES_CANONICAL CACTVS 3.370 "COc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc(N)c34" BK4 SMILES CACTVS 3.370 "COc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc(N)c34" BK4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)n1c2c(c(n1)c3ccc4cc(ccc4c3)OC)c(ncn2)N" BK4 SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)n1c2c(c(n1)c3ccc4cc(ccc4c3)OC)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 BK4 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" BK4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-(6-methoxynaphthalen-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 BK4 "Create component" 2011-07-27 RCSB BK4 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BK4 _pdbx_chem_comp_synonyms.name RM-1-87 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##