data_B32 # _chem_comp.id B32 _chem_comp.name "5'-S-[2-(decylamino)ethyl]-5'-thioadenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H38 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "S-adenosyl-N-decyl-aminoethyl (SADAE)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-04 _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 466.641 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B32 _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 3HA7 _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 B32 CAR CAR C 0 1 N N N -30.139 10.915 8.007 13.170 0.846 -0.376 CAR B32 1 B32 CAS CAS C 0 1 N N N -29.100 9.958 8.620 11.881 0.989 0.437 CAS B32 2 B32 CAT CAT C 0 1 N N N -27.890 10.694 9.275 10.712 0.402 -0.356 CAT B32 3 B32 CAU CAU C 0 1 N N N -27.083 9.869 10.289 9.423 0.545 0.457 CAU B32 4 B32 CAV CAV C 0 1 N N N -27.882 9.644 11.577 8.253 -0.042 -0.336 CAV B32 5 B32 CAW CAW C 0 1 N N N -27.296 10.400 12.760 6.964 0.101 0.477 CAW B32 6 B32 CAX CAX C 0 1 N N N -27.854 9.854 14.077 5.794 -0.486 -0.315 CAX B32 7 B32 CAY CAY C 0 1 N N N -28.914 10.780 14.676 4.505 -0.343 0.497 CAY B32 8 B32 NAZ NAZ N 0 1 N N N -29.768 10.016 15.602 3.382 -0.907 -0.264 NAZ B32 9 B32 CBA CBA C 0 1 N N N -29.749 10.714 16.900 2.125 -0.787 0.487 CBA B32 10 B32 CBB CBB C 0 1 N N N -30.128 9.817 18.080 0.981 -1.383 -0.336 CBB B32 11 B32 SD SD S 0 1 N N N -29.134 10.356 19.525 -0.571 -1.235 0.591 SD B32 12 B32 "C5'" C5* C 0 1 N N N -27.511 9.470 19.410 -1.787 -1.984 -0.527 C5* B32 13 B32 "C4'" C4* C 0 1 N N S -27.146 8.835 20.785 -3.173 -1.936 0.120 C4* B32 14 B32 "O4'" O4* O 0 1 N N N -26.228 7.715 20.646 -3.653 -0.575 0.180 O4* B32 15 B32 "C3'" C3* C 0 1 N N S -26.473 9.850 21.730 -4.203 -2.679 -0.758 C3* B32 16 B32 "O3'" O3* O 0 1 N N N -27.093 9.759 23.030 -4.417 -4.004 -0.266 O3* B32 17 B32 "C2'" C2* C 0 1 N N R -24.979 9.443 21.741 -5.490 -1.836 -0.622 C2* B32 18 B32 "O2'" O2* O 0 1 N N N -24.359 9.763 23.001 -6.540 -2.614 -0.042 O2* B32 19 B32 "C1'" C1* C 0 1 N N R -25.101 7.914 21.576 -5.086 -0.683 0.322 C1* B32 20 B32 N9 N9 N 0 1 Y N N -23.928 7.079 21.085 -5.734 0.565 -0.089 N9 B32 21 B32 C8 C8 C 0 1 Y N N -23.215 7.228 19.967 -5.223 1.497 -0.942 C8 B32 22 B32 N7 N7 N 0 1 Y N N -22.279 6.272 19.889 -6.065 2.479 -1.084 N7 B32 23 B32 C5 C5 C 0 1 Y N N -22.415 5.501 20.972 -7.167 2.240 -0.334 C5 B32 24 B32 C4 C4 C 0 1 Y N N -23.454 6.017 21.736 -6.971 1.006 0.310 C4 B32 25 B32 N3 N3 N 0 1 Y N N -23.804 5.413 22.897 -7.922 0.537 1.110 N3 B32 26 B32 C2 C2 C 0 1 Y N N -23.190 4.324 23.367 -9.035 1.214 1.298 C2 B32 27 B32 N1 N1 N 0 1 Y N N -22.167 3.801 22.680 -9.266 2.375 0.713 N1 B32 28 B32 C6 C6 C 0 1 Y N N -21.771 4.359 21.498 -8.370 2.928 -0.098 C6 B32 29 B32 N6 N6 N 0 1 N N N -20.785 3.839 20.815 -8.621 4.144 -0.707 N6 B32 30 B32 CAP CAP C 0 1 N N N -32.472 11.283 9.007 15.629 1.290 -0.396 CAP B32 31 B32 CAQ CAQ C 0 1 N N N -30.983 11.603 9.100 14.340 1.433 0.417 CAQ B32 32 B32 HAR HAR H 0 1 N N N -29.612 11.687 7.426 13.359 -0.209 -0.574 HAR B32 33 B32 HARA HARA H 0 0 N N N -30.813 10.330 7.364 13.066 1.380 -1.320 HARA B32 34 B32 HAS HAS H 0 1 N N N -29.600 9.361 9.397 11.986 0.455 1.381 HAS B32 35 B32 HASA HASA H 0 0 N N N -28.702 9.340 7.802 11.692 2.044 0.635 HASA B32 36 B32 HAT HAT H 0 1 N N N -27.204 10.987 8.467 10.607 0.936 -1.300 HAT B32 37 B32 HATA HATA H 0 0 N N N -28.315 11.538 9.838 10.900 -0.653 -0.554 HATA B32 38 B32 HAU HAU H 0 1 N N N -26.842 8.893 9.843 9.527 0.011 1.401 HAU B32 39 B32 HAUA HAUA H 0 0 N N N -26.165 10.421 10.538 9.234 1.600 0.655 HAUA B32 40 B32 HAV HAV H 0 1 N N N -28.912 9.993 11.415 8.149 0.492 -1.280 HAV B32 41 B32 HAVA HAVA H 0 0 N N N -27.848 8.570 11.812 8.442 -1.097 -0.534 HAVA B32 42 B32 HAW HAW H 0 1 N N N -26.202 10.283 12.756 7.068 -0.433 1.421 HAW B32 43 B32 HAWA HAWA H 0 0 N N N -27.567 11.463 12.672 6.775 1.156 0.675 HAWA B32 44 B32 HAX HAX H 0 1 N N N -28.312 8.872 13.885 5.690 0.048 -1.260 HAX B32 45 B32 HAXA HAXA H 0 0 N N N -27.023 9.776 14.794 5.983 -1.541 -0.514 HAXA B32 46 B32 HAY HAY H 0 1 N N N -28.420 11.597 15.222 4.610 -0.878 1.441 HAY B32 47 B32 HAYA HAYA H 0 0 N N N -29.532 11.199 13.869 4.317 0.712 0.695 HAYA B32 48 B32 HNAZ HNAZ H 0 0 N N N -30.703 9.970 15.250 3.305 -0.472 -1.171 HNAZ B32 49 B32 HBA HBA H 0 1 N N N -28.730 11.093 17.071 2.213 -1.324 1.431 HBA B32 50 B32 HBAA HBAA H 0 0 N N N -30.497 11.519 16.849 1.920 0.265 0.685 HBAA B32 51 B32 HBB HBB H 0 1 N N N -31.201 9.915 18.301 0.893 -0.846 -1.280 HBB B32 52 B32 HBBA HBBA H 0 0 N N N -29.925 8.762 17.844 1.187 -2.435 -0.534 HBBA B32 53 B32 "H5'" H5* H 0 1 N N N -27.585 8.676 18.652 -1.806 -1.431 -1.466 H5* B32 54 B32 "H5'A" H5*A H 0 0 N N N -26.728 10.189 19.127 -1.513 -3.021 -0.721 H5*A B32 55 B32 "H4'" H4* H 0 1 N N N -28.104 8.494 21.205 -3.140 -2.373 1.118 H4* B32 56 B32 "H3'" H3* H 0 1 N N N -26.578 10.899 21.416 -3.871 -2.706 -1.796 H3* B32 57 B32 "HO3'" HO3* H 0 0 N N N -26.421 9.739 23.701 -5.056 -4.516 -0.781 HO3* B32 58 B32 "H2'" H2* H 0 1 N N N -24.366 9.949 20.981 -5.797 -1.447 -1.594 H2* B32 59 B32 "HO2'" HO2* H 0 0 N N N -23.419 9.833 22.883 -6.792 -3.387 -0.566 HO2* B32 60 B32 "H1'" H1* H 0 1 N N N -25.205 7.540 22.605 -5.348 -0.926 1.352 H1* B32 61 B32 H8 H8 H 0 1 N N N -23.369 8.005 19.233 -4.260 1.430 -1.427 H8 B32 62 B32 H2 H2 H 0 1 N N N -23.515 3.870 24.291 -9.788 0.804 1.955 H2 B32 63 B32 HN6 HN6 H 0 1 N N N -21.070 3.706 19.866 -7.964 4.532 -1.306 HN6 B32 64 B32 HN6A HN6A H 0 0 N N N -19.998 4.456 20.844 -9.455 4.609 -0.536 HN6A B32 65 B32 HAP HAP H 0 1 N N N -32.895 11.206 10.020 15.818 0.235 -0.594 HAP B32 66 B32 HAPA HAPA H 0 0 N N N -32.985 12.084 8.455 15.524 1.825 -1.340 HAPA B32 67 B32 HAPB HAPB H 0 0 N N N -32.609 10.328 8.479 16.462 1.709 0.169 HAPB B32 68 B32 HAQ HAQ H 0 1 N N N -30.619 11.262 10.080 14.151 2.488 0.615 HAQ B32 69 B32 HAQA HAQA H 0 0 N N N -30.873 12.689 8.963 14.444 0.899 1.361 HAQA B32 70 # # 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 B32 CAR CAS SING N N 1 B32 CAR CAQ SING N N 2 B32 CAR HAR SING N N 3 B32 CAR HARA SING N N 4 B32 CAS CAT SING N N 5 B32 CAS HAS SING N N 6 B32 CAS HASA SING N N 7 B32 CAT CAU SING N N 8 B32 CAT HAT SING N N 9 B32 CAT HATA SING N N 10 B32 CAU CAV SING N N 11 B32 CAU HAU SING N N 12 B32 CAU HAUA SING N N 13 B32 CAV CAW SING N N 14 B32 CAV HAV SING N N 15 B32 CAV HAVA SING N N 16 B32 CAW CAX SING N N 17 B32 CAW HAW SING N N 18 B32 CAW HAWA SING N N 19 B32 CAX CAY SING N N 20 B32 CAX HAX SING N N 21 B32 CAX HAXA SING N N 22 B32 CAY NAZ SING N N 23 B32 CAY HAY SING N N 24 B32 CAY HAYA SING N N 25 B32 NAZ CBA SING N N 26 B32 NAZ HNAZ SING N N 27 B32 CBA CBB SING N N 28 B32 CBA HBA SING N N 29 B32 CBA HBAA SING N N 30 B32 CBB SD SING N N 31 B32 CBB HBB SING N N 32 B32 CBB HBBA SING N N 33 B32 "C5'" SD SING N N 34 B32 "C5'" "C4'" SING N N 35 B32 "C5'" "H5'" SING N N 36 B32 "C5'" "H5'A" SING N N 37 B32 "O4'" "C4'" SING N N 38 B32 "C4'" "C3'" SING N N 39 B32 "C4'" "H4'" SING N N 40 B32 "O4'" "C1'" SING N N 41 B32 "C3'" "C2'" SING N N 42 B32 "C3'" "O3'" SING N N 43 B32 "C3'" "H3'" SING N N 44 B32 "O3'" "HO3'" SING N N 45 B32 "C1'" "C2'" SING N N 46 B32 "C2'" "O2'" SING N N 47 B32 "C2'" "H2'" SING N N 48 B32 "O2'" "HO2'" SING N N 49 B32 N9 "C1'" SING N N 50 B32 "C1'" "H1'" SING N N 51 B32 C8 N9 SING Y N 52 B32 N9 C4 SING Y N 53 B32 N7 C8 DOUB Y N 54 B32 C8 H8 SING N N 55 B32 N7 C5 SING Y N 56 B32 C5 C6 DOUB Y N 57 B32 C5 C4 SING Y N 58 B32 C4 N3 DOUB Y N 59 B32 N3 C2 SING Y N 60 B32 N1 C2 DOUB Y N 61 B32 C2 H2 SING N N 62 B32 C6 N1 SING Y N 63 B32 N6 C6 SING N N 64 B32 N6 HN6 SING N N 65 B32 N6 HN6A SING N N 66 B32 CAP CAQ SING N N 67 B32 CAP HAP SING N N 68 B32 CAP HAPA SING N N 69 B32 CAP HAPB SING N N 70 B32 CAQ HAQ SING N N 71 B32 CAQ HAQA SING N N 72 # # 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 B32 SMILES ACDLabs 10.04 "n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCNCCCCCCCCCC)N" B32 SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCNCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" B32 SMILES CACTVS 3.341 "CCCCCCCCCCNCCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" B32 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCNCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O" B32 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCNCCSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O" B32 InChI InChI 1.03 "InChI=1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1" B32 InChIKey InChI 1.03 CJIJFWHOTNCRDA-WGQQHEPDSA-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 B32 "SYSTEMATIC NAME" ACDLabs 10.04 "5'-S-[2-(decylamino)ethyl]-5'-thioadenosine" B32 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-(decylamino)ethylsulfanylmethyl]oxolane-3,4-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B32 "Create component" 2009-05-04 RCSB B32 "Modify aromatic_flag" 2011-06-04 RCSB B32 "Modify descriptor" 2011-06-04 RCSB B32 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B32 _pdbx_chem_comp_synonyms.name "S-adenosyl-N-decyl-aminoethyl (SADAE)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##