data_BK7 # _chem_comp.id BK7 _chem_comp.name "3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms RM-1-132 _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 402.492 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BK7 _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 3SX9 _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 BK7 N1 N1 N 0 1 Y N N 16.526 11.817 63.058 2.369 -3.879 -1.049 N1 BK7 1 BK7 C2 C2 C 0 1 Y N N 17.727 12.380 62.839 3.607 -3.502 -0.784 C2 BK7 2 BK7 N3 N3 N 0 1 Y N N 17.812 13.709 62.875 3.890 -2.377 -0.164 N3 BK7 3 BK7 C4 C4 C 0 1 Y N N 16.733 14.488 63.141 2.917 -1.554 0.228 C4 BK7 4 BK7 C5 C5 C 0 1 Y N N 15.484 13.928 63.383 1.582 -1.914 -0.034 C5 BK7 5 BK7 C6 C6 C 0 1 Y N N 15.401 12.532 63.334 1.332 -3.126 -0.698 C6 BK7 6 BK7 CAA CAA C 0 1 N N N 5.091 14.209 65.144 -8.996 1.732 -0.370 CAA BK7 7 BK7 NAB NAB N 0 1 N N N 14.267 11.882 63.553 0.040 -3.526 -0.979 NAB BK7 8 BK7 CAC CAC C 0 1 Y N N 9.521 13.684 66.625 -4.780 1.687 -0.314 CAC BK7 9 BK7 CAD CAD C 0 1 Y N N 12.414 15.708 63.072 -1.489 -1.905 0.786 CAD BK7 10 BK7 CAE CAE C 0 1 Y N N 10.891 13.670 66.366 -3.421 1.660 -0.288 CAE BK7 11 BK7 CAF CAF C 0 1 Y N N 11.044 15.738 63.318 -2.845 -1.867 0.758 CAF BK7 12 BK7 CAH CAH C 0 1 Y N N 9.162 15.065 64.684 -4.911 -0.616 0.367 CAH BK7 13 BK7 CAI CAI C 0 1 Y N N 12.759 14.336 65.017 -1.352 0.415 0.106 CAI BK7 14 BK7 CAJ CAJ C 0 1 N N N 6.515 14.694 64.894 -7.471 1.858 -0.392 CAJ BK7 15 BK7 CAK CAK C 0 1 N N N 19.875 18.023 60.111 6.269 3.006 -0.430 CAK BK7 16 BK7 CAL CAL C 0 1 N N N 17.621 17.822 59.286 3.970 3.372 -1.103 CAL BK7 17 BK7 CAM CAM C 0 1 N N N 19.453 17.733 61.547 5.832 2.020 0.657 CAM BK7 18 BK7 CAN CAN C 0 1 N N N 17.126 17.262 60.637 3.464 2.398 -0.036 CAN BK7 19 BK7 CAO CAO C 0 1 N N N 17.688 16.768 63.042 4.059 0.392 1.333 CAO BK7 20 BK7 NAR NAR N 0 1 Y N N 15.416 16.121 63.505 1.556 0.058 1.024 NAR BK7 21 BK7 NAS NAS N 0 1 N N N 18.764 18.737 59.467 5.213 4.004 -0.641 NAS BK7 22 BK7 OAT OAT O 0 1 N N N 7.318 14.387 66.048 -6.885 0.610 -0.016 OAT BK7 23 BK7 CAU CAU C 0 1 Y N N 8.654 14.381 65.783 -5.528 0.551 0.015 CAU BK7 24 BK7 CAV CAV C 0 1 Y N N 13.285 15.007 63.911 -0.729 -0.768 0.462 CAV BK7 25 BK7 CAX CAX C 0 1 Y N N 14.655 15.027 63.623 0.750 -0.837 0.502 CAX BK7 26 BK7 CAY CAY C 0 1 Y N N 10.528 15.058 64.420 -3.509 -0.680 0.399 CAY BK7 27 BK7 CAZ CAZ C 0 1 Y N N 11.391 14.356 65.267 -2.753 0.474 0.070 CAZ BK7 28 BK7 CBC CBC C 0 1 N N N 18.242 16.794 61.588 4.534 1.334 0.224 CBC BK7 29 BK7 NBD NBD N 0 1 Y N N 16.579 15.802 63.235 2.885 -0.353 0.872 NBD BK7 30 BK7 H2 H2 H 0 1 N N N 18.597 11.773 62.640 4.421 -4.145 -1.087 H2 BK7 31 BK7 HAA HAA H 0 1 N N N 4.466 14.438 64.268 -9.307 0.958 -1.071 HAA BK7 32 BK7 HAAA HAAA H 0 0 N N N 5.099 13.122 65.315 -9.324 1.464 0.635 HAAA BK7 33 BK7 HAAB HAAB H 0 0 N N N 4.681 14.717 66.030 -9.444 2.683 -0.656 HAAB BK7 34 BK7 HNAB HNAB H 0 0 N N N 14.426 10.898 63.476 -0.143 -4.450 -1.210 HNAB BK7 35 BK7 HNAA HNAA H 0 0 N N N 13.933 12.095 64.471 -0.685 -2.882 -0.946 HNAA BK7 36 BK7 HAC HAC H 0 1 N N N 9.130 13.153 67.480 -5.289 2.598 -0.589 HAC BK7 37 BK7 HAD HAD H 0 1 N N N 12.811 16.236 62.218 -0.986 -2.820 1.063 HAD BK7 38 BK7 HAE HAE H 0 1 N N N 11.560 13.128 67.017 -2.856 2.545 -0.541 HAE BK7 39 BK7 HAF HAF H 0 1 N N N 10.385 16.285 62.659 -3.415 -2.750 1.010 HAF BK7 40 BK7 HAH HAH H 0 1 N N N 8.492 15.605 64.031 -5.500 -1.485 0.619 HAH BK7 41 BK7 HAI HAI H 0 1 N N N 13.418 13.798 65.682 -0.763 1.286 -0.142 HAI BK7 42 BK7 HAJ HAJ H 0 1 N N N 6.929 14.189 64.009 -7.144 2.125 -1.397 HAJ BK7 43 BK7 HAJA HAJA H 0 0 N N N 6.512 15.781 64.723 -7.161 2.632 0.310 HAJA BK7 44 BK7 HAK HAK H 0 1 N N N 20.783 18.643 60.099 7.185 3.507 -0.118 HAK BK7 45 BK7 HAKA HAKA H 0 0 N N N 20.083 17.083 59.578 6.448 2.465 -1.359 HAKA BK7 46 BK7 HAL HAL H 0 1 N N N 16.798 18.373 58.807 4.160 2.830 -2.029 HAL BK7 47 BK7 HALA HALA H 0 0 N N N 17.936 16.983 58.648 3.216 4.140 -1.280 HALA BK7 48 BK7 HAM HAM H 0 1 N N N 20.292 17.257 62.076 6.609 1.271 0.802 HAM BK7 49 BK7 HAMA HAMA H 0 0 N N N 19.187 18.680 62.039 5.665 2.558 1.590 HAMA BK7 50 BK7 HAN HAN H 0 1 N N N 16.565 18.060 61.145 3.260 2.942 0.886 HAN BK7 51 BK7 HANA HANA H 0 0 N N N 16.481 16.396 60.425 2.550 1.918 -0.386 HANA BK7 52 BK7 HAO HAO H 0 1 N N N 17.313 17.773 63.284 4.857 -0.306 1.583 HAO BK7 53 BK7 HAOA HAOA H 0 0 N N N 18.510 16.486 63.717 3.796 0.974 2.216 HAOA BK7 54 BK7 HNAS HNAS H 0 0 N N N 19.061 19.077 58.575 5.515 4.720 -1.284 HNAS BK7 55 BK7 HBC HBC H 0 1 N N N 18.566 15.793 61.266 4.710 0.764 -0.688 HBC BK7 56 # # 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 BK7 N1 C6 DOUB Y N 1 BK7 C2 N1 SING Y N 2 BK7 C2 N3 DOUB Y N 3 BK7 N3 C4 SING Y N 4 BK7 C4 NBD SING Y N 5 BK7 C4 C5 DOUB Y N 6 BK7 C5 CAX SING Y N 7 BK7 C6 C5 SING Y N 8 BK7 C6 NAB SING N N 9 BK7 CAD CAF DOUB Y N 10 BK7 CAD CAV SING Y N 11 BK7 CAE CAC DOUB Y N 12 BK7 CAF CAY SING Y N 13 BK7 CAH CAU DOUB Y N 14 BK7 CAI CAZ SING Y N 15 BK7 CAJ CAA SING N N 16 BK7 CAJ OAT SING N N 17 BK7 CAK CAM SING N N 18 BK7 CAL NAS SING N N 19 BK7 CAL CAN SING N N 20 BK7 CAM CBC SING N N 21 BK7 CAN CBC SING N N 22 BK7 CAO NBD SING N N 23 BK7 NAR CAX DOUB Y N 24 BK7 NAS CAK SING N N 25 BK7 CAU CAC SING Y N 26 BK7 CAU OAT SING N N 27 BK7 CAV CAI DOUB Y N 28 BK7 CAX CAV SING N N 29 BK7 CAY CAH SING Y N 30 BK7 CAY CAZ DOUB Y N 31 BK7 CAZ CAE SING Y N 32 BK7 CBC CAO SING N N 33 BK7 NBD NAR SING Y N 34 BK7 C2 H2 SING N N 35 BK7 CAA HAA SING N N 36 BK7 CAA HAAA SING N N 37 BK7 CAA HAAB SING N N 38 BK7 NAB HNAB SING N N 39 BK7 NAB HNAA SING N N 40 BK7 CAC HAC SING N N 41 BK7 CAD HAD SING N N 42 BK7 CAE HAE SING N N 43 BK7 CAF HAF SING N N 44 BK7 CAH HAH SING N N 45 BK7 CAI HAI SING N N 46 BK7 CAJ HAJ SING N N 47 BK7 CAJ HAJA SING N N 48 BK7 CAK HAK SING N N 49 BK7 CAK HAKA SING N N 50 BK7 CAL HAL SING N N 51 BK7 CAL HALA SING N N 52 BK7 CAM HAM SING N N 53 BK7 CAM HAMA SING N N 54 BK7 CAN HAN SING N N 55 BK7 CAN HANA SING N N 56 BK7 CAO HAO SING N N 57 BK7 CAO HAOA SING N N 58 BK7 NAS HNAS SING N N 59 BK7 CBC HBC SING N N 60 # # 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 BK7 SMILES ACDLabs 12.01 "n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3cc4)CC5CCNCC5)N" BK7 InChI InChI 1.03 "InChI=1S/C23H26N6O/c1-2-30-19-6-5-16-11-18(4-3-17(16)12-19)21-20-22(24)26-14-27-23(20)29(28-21)13-15-7-9-25-10-8-15/h3-6,11-12,14-15,25H,2,7-10,13H2,1H3,(H2,24,26,27)" BK7 InChIKey InChI 1.03 DLMBMHOJKBPKLK-UHFFFAOYSA-N BK7 SMILES_CANONICAL CACTVS 3.370 "CCOc1ccc2cc(ccc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35" BK7 SMILES CACTVS 3.370 "CCOc1ccc2cc(ccc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35" BK7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCNCC5)N" BK7 SMILES "OpenEye OEToolkits" 1.7.2 "CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCNCC5)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 BK7 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" BK7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)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 BK7 "Create component" 2011-07-27 RCSB BK7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BK7 _pdbx_chem_comp_synonyms.name RM-1-132 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##