data_BK6 # _chem_comp.id BK6 _chem_comp.name "3-(6-methoxynaphthalen-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 "C22 H24 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms RM-1-130 _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 388.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BK6 _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 3T3U _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 BK6 N1 N1 N 0 1 Y N N 21.561 12.482 63.809 1.850 -3.924 -1.021 N1 BK6 1 BK6 C2 C2 C 0 1 Y N N 22.725 13.114 63.614 3.104 -3.610 -0.747 C2 BK6 2 BK6 N3 N3 N 0 1 Y N N 22.786 14.442 63.580 3.439 -2.497 -0.133 N3 BK6 3 BK6 C4 C4 C 0 1 Y N N 21.665 15.173 63.727 2.507 -1.622 0.246 C4 BK6 4 BK6 C5 C5 C 0 1 Y N N 20.433 14.558 63.943 1.157 -1.914 -0.025 C5 BK6 5 BK6 C6 C6 C 0 1 Y N N 20.404 13.154 63.987 0.850 -3.116 -0.683 C6 BK6 6 BK6 CAA CAA C 0 1 N N N 11.318 15.312 65.642 -7.687 2.316 -0.483 CAA BK6 7 BK6 NAB NAB N 0 1 N N N 19.278 12.450 64.182 -0.459 -3.451 -0.972 NAB BK6 8 BK6 CAC CAC C 0 1 Y N N 14.459 14.008 67.067 -5.009 2.007 -0.381 CAC BK6 9 BK6 CAD CAD C 0 1 Y N N 17.270 16.319 63.559 -1.916 -1.742 0.770 CAD BK6 10 BK6 CAE CAE C 0 1 Y N N 15.816 14.071 66.771 -3.653 1.910 -0.343 CAE BK6 11 BK6 CAF CAF C 0 1 Y N N 15.897 16.279 63.846 -3.269 -1.634 0.730 CAF BK6 12 BK6 CAH CAH C 0 1 Y N N 14.036 15.485 65.211 -5.264 -0.281 0.314 CAH BK6 13 BK6 CAI CAI C 0 1 Y N N 17.667 14.843 65.416 -1.654 0.563 0.076 CAI BK6 14 BK6 CAJ CAJ C 0 1 N N N 24.433 19.018 60.521 6.092 2.756 -0.415 CAJ BK6 15 BK6 CAK CAK C 0 1 N N N 22.218 18.493 59.724 3.820 3.235 -1.108 CAK BK6 16 BK6 CAL CAL C 0 1 N N N 24.046 18.743 61.983 5.597 1.802 0.675 CAL BK6 17 BK6 CAM CAM C 0 1 N N N 21.805 17.981 61.128 3.257 2.295 -0.039 CAM BK6 18 BK6 CAN CAN C 0 1 N N N 22.499 17.499 63.542 3.738 0.271 1.347 CAN BK6 19 BK6 NAQ NAQ N 0 1 Y N N 20.248 16.759 63.946 1.224 0.063 1.020 NAQ BK6 20 BK6 NAR NAR N 0 1 N N N 23.244 19.549 59.830 5.090 3.805 -0.640 NAR BK6 21 BK6 OAS OAS O 0 1 N N N 12.227 14.654 66.574 -7.168 1.043 -0.094 OAS BK6 22 BK6 CAT CAT C 0 1 Y N N 13.560 14.726 66.279 -5.816 0.914 -0.051 CAT BK6 23 BK6 CAU CAU C 0 1 Y N N 18.167 15.572 64.327 -1.096 -0.647 0.444 CAU BK6 24 BK6 CAW CAW C 0 1 Y N N 19.536 15.632 64.073 0.378 -0.792 0.497 CAW BK6 25 BK6 CAX CAX C 0 1 Y N N 15.405 15.525 64.921 -3.867 -0.417 0.358 CAX BK6 26 BK6 CAY CAY C 0 1 Y N N 16.298 14.811 65.707 -3.050 0.694 0.028 CAY BK6 27 BK6 CBB CBB C 0 1 N N N 22.987 17.632 62.054 4.269 1.179 0.236 CBB BK6 28 BK6 NBC NBC N 0 1 Y N N 21.441 16.482 63.734 2.531 -0.416 0.882 NBC BK6 29 BK6 H2 H2 H 0 1 N N N 23.628 12.537 63.482 3.885 -4.295 -1.039 H2 BK6 30 BK6 HAA HAA H 0 1 N N N 10.282 15.184 65.987 -7.338 2.559 -1.486 HAA BK6 31 BK6 HAAA HAAA H 0 0 N N N 11.557 16.384 65.592 -8.777 2.282 -0.475 HAAA BK6 32 BK6 HAAB HAAB H 0 0 N N N 11.430 14.864 64.643 -7.342 3.078 0.217 HAAB BK6 33 BK6 HNAB HNAB H 0 0 N N N 19.488 11.472 64.163 -0.687 -4.366 -1.197 HNAB BK6 34 BK6 HNAA HNAA H 0 0 N N N 18.885 12.689 65.070 -1.150 -2.771 -0.948 HNAA BK6 35 BK6 HAC HAC H 0 1 N N N 14.106 13.412 67.895 -5.468 2.942 -0.666 HAC BK6 36 BK6 HAD HAD H 0 1 N N N 17.634 16.927 62.744 -1.463 -2.679 1.057 HAD BK6 37 BK6 HAE HAE H 0 1 N N N 16.514 13.526 67.390 -3.041 2.763 -0.597 HAE BK6 38 BK6 HAF HAF H 0 1 N N N 15.209 16.838 63.229 -3.885 -2.484 0.983 HAF BK6 39 BK6 HAH HAH H 0 1 N N N 13.343 16.047 64.602 -5.899 -1.117 0.566 HAH BK6 40 BK6 HAI HAI H 0 1 N N N 18.353 14.294 66.044 -1.020 1.401 -0.173 HAI BK6 41 BK6 HAJ HAJ H 0 1 N N N 25.251 19.752 60.480 7.030 3.212 -0.100 HAJ BK6 42 BK6 HAJA HAJA H 0 0 N N N 24.764 18.087 60.038 6.251 2.201 -1.339 HAJA BK6 43 BK6 HAK HAK H 0 1 N N N 21.332 18.904 59.218 3.989 2.677 -2.029 HAK BK6 44 BK6 HAKA HAKA H 0 0 N N N 22.627 17.653 59.142 3.108 4.039 -1.296 HAKA BK6 45 BK6 HAL HAL H 0 1 N N N 24.940 18.427 62.540 6.334 1.014 0.831 HAL BK6 46 BK6 HALA HALA H 0 0 N N N 23.637 19.662 62.428 5.451 2.354 1.603 HALA BK6 47 BK6 HAM HAM H 0 1 N N N 21.217 18.773 61.616 3.075 2.855 0.878 HAM BK6 48 BK6 HAMA HAMA H 0 0 N N N 21.204 17.070 60.991 2.322 1.860 -0.393 HAMA BK6 49 BK6 HAN HAN H 0 1 N N N 22.097 18.473 63.858 4.498 -0.466 1.608 HAN BK6 50 BK6 HANA HANA H 0 0 N N N 23.363 17.213 64.160 3.499 0.872 2.225 HANA BK6 51 BK6 HNAR HNAR H 0 0 N N N 23.501 19.855 58.914 5.433 4.501 -1.286 HNAR BK6 52 BK6 HBB HBB H 0 1 N N N 23.416 16.675 61.722 4.422 0.595 -0.671 HBB BK6 53 # # 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 BK6 N1 C6 DOUB Y N 1 BK6 C2 N1 SING Y N 2 BK6 N3 C2 DOUB Y N 3 BK6 N3 C4 SING Y N 4 BK6 C4 NBC SING Y N 5 BK6 C4 C5 DOUB Y N 6 BK6 C5 C6 SING Y N 7 BK6 C5 CAW SING Y N 8 BK6 C6 NAB SING N N 9 BK6 CAA OAS SING N N 10 BK6 CAD CAF DOUB Y N 11 BK6 CAD CAU SING Y N 12 BK6 CAE CAC DOUB Y N 13 BK6 CAF CAX SING Y N 14 BK6 CAH CAT DOUB Y N 15 BK6 CAI CAY SING Y N 16 BK6 CAJ CAL SING N N 17 BK6 CAK NAR SING N N 18 BK6 CAK CAM SING N N 19 BK6 CAL CBB SING N N 20 BK6 CAM CBB SING N N 21 BK6 CAN NBC SING N N 22 BK6 NAQ CAW DOUB Y N 23 BK6 NAR CAJ SING N N 24 BK6 CAT CAC SING Y N 25 BK6 CAT OAS SING N N 26 BK6 CAU CAI DOUB Y N 27 BK6 CAW CAU SING N N 28 BK6 CAX CAH SING Y N 29 BK6 CAX CAY DOUB Y N 30 BK6 CAY CAE SING Y N 31 BK6 CBB CAN SING N N 32 BK6 NBC NAQ SING Y N 33 BK6 C2 H2 SING N N 34 BK6 CAA HAA SING N N 35 BK6 CAA HAAA SING N N 36 BK6 CAA HAAB SING N N 37 BK6 NAB HNAB SING N N 38 BK6 NAB HNAA SING N N 39 BK6 CAC HAC SING N N 40 BK6 CAD HAD SING N N 41 BK6 CAE HAE SING N N 42 BK6 CAF HAF SING N N 43 BK6 CAH HAH SING N N 44 BK6 CAI HAI SING N N 45 BK6 CAJ HAJ SING N N 46 BK6 CAJ HAJA SING N N 47 BK6 CAK HAK SING N N 48 BK6 CAK HAKA SING N N 49 BK6 CAL HAL SING N N 50 BK6 CAL HALA SING N N 51 BK6 CAM HAM SING N N 52 BK6 CAM HAMA SING N N 53 BK6 CAN HAN SING N N 54 BK6 CAN HANA SING N N 55 BK6 NAR HNAR SING N N 56 BK6 CBB HBB SING N N 57 # # 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 BK6 SMILES ACDLabs 12.01 "n1c(c2c(nc1)n(nc2c4cc3ccc(OC)cc3cc4)CC5CCNCC5)N" BK6 InChI InChI 1.03 "InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26)" BK6 InChIKey InChI 1.03 MBHHJCMRPHUOAD-UHFFFAOYSA-N BK6 SMILES_CANONICAL CACTVS 3.370 "COc1ccc2cc(ccc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35" BK6 SMILES CACTVS 3.370 "COc1ccc2cc(ccc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35" BK6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCNCC5)N" BK6 SMILES "OpenEye OEToolkits" 1.7.2 "COc1ccc2cc(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 BK6 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(6-methoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine" BK6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-(6-methoxynaphthalen-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 BK6 "Create component" 2011-07-27 RCSB BK6 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BK6 _pdbx_chem_comp_synonyms.name RM-1-130 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##