data_JSJ # _chem_comp.id JSJ _chem_comp.name "5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H30 N6 O10 P2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-20 _chem_comp.pdbx_modified_date 2018-11-30 _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 628.553 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JSJ _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 6MI6 _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 JSJ "C1'" C1 C 0 1 N N R 12.335 19.047 57.871 4.980 0.186 0.613 "C1'" JSJ 1 JSJ C10 C2 C 0 1 N N N 12.172 22.040 65.830 -5.159 -3.396 0.488 C10 JSJ 2 JSJ C11 C3 C 0 1 N N N 13.454 21.257 66.023 -4.679 -2.149 -0.219 C11 JSJ 3 JSJ C12 C4 C 0 1 N N N 13.382 20.471 67.102 -5.697 -1.356 -0.444 C12 JSJ 4 JSJ C13 C5 C 0 1 N N N 14.419 19.951 67.314 -5.621 -0.016 -1.128 C13 JSJ 5 JSJ C14 C6 C 0 1 N N N 12.049 20.613 67.814 -6.959 -1.994 0.090 C14 JSJ 6 JSJ C15 C7 C 0 1 N N N 11.277 19.302 67.852 -7.798 -0.959 0.842 C15 JSJ 7 JSJ C16 C8 C 0 1 N N N 12.250 21.179 69.220 -7.771 -2.601 -1.056 C16 JSJ 8 JSJ C17 C9 C 0 1 N N N 12.465 23.534 65.898 -5.259 -4.560 -0.500 C17 JSJ 9 JSJ C18 C10 C 0 1 N N N 11.514 21.660 64.509 -4.211 -3.754 1.634 C18 JSJ 10 JSJ C2 C11 C 0 1 Y N N 8.124 18.289 56.699 7.523 -3.446 1.313 C2 JSJ 11 JSJ "C2'" C12 C 0 1 N N R 11.536 19.763 58.937 6.031 1.286 0.345 "C2'" JSJ 12 JSJ "C3'" C13 C 0 1 N N S 12.561 20.151 59.964 5.216 2.599 0.376 "C3'" JSJ 13 JSJ C4 C14 C 0 1 Y N N 10.317 17.745 57.292 6.091 -2.047 0.184 C4 JSJ 14 JSJ "C4'" C15 C 0 1 N N R 13.721 19.189 59.754 3.770 2.136 0.659 "C4'" JSJ 15 JSJ C5 C16 C 0 1 Y N N 9.995 16.331 57.173 6.069 -2.954 -0.890 C5 JSJ 16 JSJ "C5'" C17 C 0 1 N N N 13.689 17.994 60.705 2.774 2.994 -0.125 "C5'" JSJ 17 JSJ C6 C18 C 0 1 Y N N 8.601 16.007 56.788 6.822 -4.135 -0.775 C6 JSJ 18 JSJ C8 C19 C 0 1 Y N N 12.090 16.572 57.748 4.790 -1.288 -1.426 C8 JSJ 19 JSJ N1 N1 N 0 1 Y N N 7.747 17.018 56.571 7.530 -4.331 0.333 N1 JSJ 20 JSJ N10 N2 N 0 1 N N N 11.338 21.587 66.961 -6.501 -3.056 1.017 N10 JSJ 21 JSJ N3 N3 N 0 1 Y N N 9.359 18.655 57.043 6.825 -2.332 1.255 N3 JSJ 22 JSJ N6 N4 N 0 1 N N N 8.165 14.736 56.647 6.840 -5.066 -1.800 N6 JSJ 23 JSJ N7 N5 N 0 1 Y N N 11.129 15.664 57.466 5.257 -2.430 -1.839 N7 JSJ 24 JSJ N9 N6 N 0 1 Y N N 11.597 17.805 57.629 5.275 -1.007 -0.184 N9 JSJ 25 JSJ O1A O1 O 0 1 N N N 16.703 15.688 61.498 0.192 3.234 -1.869 O1A JSJ 26 JSJ O1B O2 O 0 1 N N N 13.679 16.552 64.523 -3.346 3.974 -0.412 O1B JSJ 27 JSJ "O2'" O3 O 0 1 N N N 10.935 20.935 58.374 7.025 1.289 1.372 "O2'" JSJ 28 JSJ O2A O4 O 0 1 N N N 14.192 15.340 62.090 0.094 4.877 0.043 O2A JSJ 29 JSJ O2B O5 O 0 1 N N N 15.631 14.963 64.393 -2.736 1.911 -1.732 O2B JSJ 30 JSJ "O3'" O6 O 0 1 N N N 12.959 21.490 59.663 5.685 3.454 1.420 "O3'" JSJ 31 JSJ O3A O7 O 0 1 N N N 15.625 17.068 63.224 -1.186 2.583 0.143 O3A JSJ 32 JSJ "O4'" O8 O 0 1 N N N 13.603 18.708 58.423 3.724 0.767 0.201 "O4'" JSJ 33 JSJ "O5'" O9 O 0 1 N N N 14.986 17.394 60.793 1.441 2.628 0.238 "O5'" JSJ 34 JSJ O6 O10 O 0 1 N N N 9.977 22.076 67.221 -7.393 -4.214 0.968 O6 JSJ 35 JSJ PA P1 P 0 1 N N N 15.367 16.254 61.871 0.136 3.328 -0.394 PA JSJ 36 JSJ PB P2 P 0 1 N N N 15.173 16.377 64.594 -2.708 2.497 -0.373 PB JSJ 37 JSJ S1 S1 S 0 1 N N N 16.082 17.287 65.963 -3.833 1.276 0.946 S1 JSJ 38 JSJ S2 S2 S 0 1 N N N 15.232 19.166 66.028 -5.707 1.303 0.114 S2 JSJ 39 JSJ H1 H1 H 0 1 N N N 12.420 19.658 56.960 4.952 -0.063 1.674 H1 JSJ 40 JSJ H2 H2 H 0 1 N N N 14.314 21.325 65.374 -3.656 -1.944 -0.495 H2 JSJ 41 JSJ H3 H3 H 0 1 N N N 14.247 19.196 68.095 -4.681 0.060 -1.675 H3 JSJ 42 JSJ H4 H4 H 0 1 N N N 15.097 20.728 67.697 -6.455 0.084 -1.823 H4 JSJ 43 JSJ H5 H5 H 0 1 N N N 11.810 18.580 68.488 -8.067 -0.148 0.166 H5 JSJ 44 JSJ H6 H6 H 0 1 N N N 10.272 19.480 68.263 -8.704 -1.432 1.221 H6 JSJ 45 JSJ H7 H7 H 0 1 N N N 11.190 18.898 66.833 -7.221 -0.560 1.676 H7 JSJ 46 JSJ H8 H8 H 0 1 N N N 12.780 20.441 69.840 -7.134 -3.264 -1.641 H8 JSJ 47 JSJ H9 H9 H 0 1 N N N 12.844 22.103 69.162 -8.607 -3.169 -0.647 H9 JSJ 48 JSJ H10 H10 H 0 1 N N N 11.271 21.400 69.670 -8.151 -1.804 -1.695 H10 JSJ 49 JSJ H11 H11 H 0 1 N N N 12.938 23.772 66.862 -4.281 -4.741 -0.948 H11 JSJ 50 JSJ H12 H12 H 0 1 N N N 13.143 23.812 65.078 -5.589 -5.456 0.025 H12 JSJ 51 JSJ H13 H13 H 0 1 N N N 11.525 24.097 65.803 -5.976 -4.312 -1.283 H13 JSJ 52 JSJ H14 H14 H 0 1 N N N 11.317 20.578 64.495 -3.223 -3.979 1.231 H14 JSJ 53 JSJ H15 H15 H 0 1 N N N 10.565 22.206 64.402 -4.140 -2.913 2.323 H15 JSJ 54 JSJ H16 H16 H 0 1 N N N 12.184 21.922 63.677 -4.594 -4.626 2.164 H16 JSJ 55 JSJ H17 H17 H 0 1 N N N 7.393 19.062 56.515 8.109 -3.647 2.198 H17 JSJ 56 JSJ H18 H18 H 0 1 N N N 10.784 19.089 59.374 6.491 1.144 -0.632 H18 JSJ 57 JSJ H19 H19 H 0 1 N N N 12.156 20.057 60.982 5.274 3.106 -0.587 H19 JSJ 58 JSJ H20 H20 H 0 1 N N N 14.669 19.731 59.888 3.556 2.189 1.726 H20 JSJ 59 JSJ H21 H21 H 0 1 N N N 13.378 18.333 61.704 2.938 4.046 0.108 H21 JSJ 60 JSJ H22 H22 H 0 1 N N N 12.970 17.251 60.330 2.917 2.831 -1.193 H22 JSJ 61 JSJ H23 H23 H 0 1 N N N 13.106 16.334 58.028 4.117 -0.655 -1.986 H23 JSJ 62 JSJ H24 H24 H 0 1 N N N 7.201 14.741 56.383 6.328 -4.906 -2.608 H24 JSJ 63 JSJ H25 H25 H 0 1 N N N 8.702 14.276 55.940 7.363 -5.877 -1.709 H25 JSJ 64 JSJ H26 H26 H 0 1 N N N 13.269 15.711 64.358 -3.361 4.419 0.446 H26 JSJ 65 JSJ H27 H27 H 0 1 N N N 10.433 21.386 59.042 7.710 1.961 1.254 H27 JSJ 66 JSJ H28 H28 H 0 1 N N N 14.461 14.439 61.954 0.057 5.015 1.000 H28 JSJ 67 JSJ H29 H29 H 0 1 N N N 13.610 21.776 60.292 6.608 3.726 1.322 H29 JSJ 68 JSJ H30 H30 H 0 1 N N N 9.630 21.651 67.997 -7.082 -4.972 1.482 H30 JSJ 69 # 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 JSJ N1 C2 DOUB Y N 1 JSJ N1 C6 SING Y N 2 JSJ N6 C6 SING N N 3 JSJ C2 N3 SING Y N 4 JSJ C6 C5 DOUB Y N 5 JSJ N3 C4 DOUB Y N 6 JSJ C5 C4 SING Y N 7 JSJ C5 N7 SING Y N 8 JSJ C4 N9 SING Y N 9 JSJ N7 C8 DOUB Y N 10 JSJ N9 C8 SING Y N 11 JSJ N9 "C1'" SING N N 12 JSJ "C1'" "O4'" SING N N 13 JSJ "C1'" "C2'" SING N N 14 JSJ "O2'" "C2'" SING N N 15 JSJ "O4'" "C4'" SING N N 16 JSJ "C2'" "C3'" SING N N 17 JSJ "O3'" "C3'" SING N N 18 JSJ "C4'" "C3'" SING N N 19 JSJ "C4'" "C5'" SING N N 20 JSJ "C5'" "O5'" SING N N 21 JSJ "O5'" PA SING N N 22 JSJ O1A PA DOUB N N 23 JSJ PA O2A SING N N 24 JSJ PA O3A SING N N 25 JSJ O3A PB SING N N 26 JSJ O2B PB DOUB N N 27 JSJ C18 C10 SING N N 28 JSJ O1B PB SING N N 29 JSJ PB S1 SING N N 30 JSJ C10 C17 SING N N 31 JSJ C10 C11 SING N N 32 JSJ C10 N10 SING N N 33 JSJ S1 S2 SING N N 34 JSJ C11 C12 DOUB N N 35 JSJ S2 C13 SING N N 36 JSJ N10 O6 SING N N 37 JSJ N10 C14 SING N N 38 JSJ C12 C13 SING N N 39 JSJ C12 C14 SING N N 40 JSJ C14 C15 SING N N 41 JSJ C14 C16 SING N N 42 JSJ "C1'" H1 SING N N 43 JSJ C11 H2 SING N N 44 JSJ C13 H3 SING N N 45 JSJ C13 H4 SING N N 46 JSJ C15 H5 SING N N 47 JSJ C15 H6 SING N N 48 JSJ C15 H7 SING N N 49 JSJ C16 H8 SING N N 50 JSJ C16 H9 SING N N 51 JSJ C16 H10 SING N N 52 JSJ C17 H11 SING N N 53 JSJ C17 H12 SING N N 54 JSJ C17 H13 SING N N 55 JSJ C18 H14 SING N N 56 JSJ C18 H15 SING N N 57 JSJ C18 H16 SING N N 58 JSJ C2 H17 SING N N 59 JSJ "C2'" H18 SING N N 60 JSJ "C3'" H19 SING N N 61 JSJ "C4'" H20 SING N N 62 JSJ "C5'" H21 SING N N 63 JSJ "C5'" H22 SING N N 64 JSJ C8 H23 SING N N 65 JSJ N6 H24 SING N N 66 JSJ N6 H25 SING N N 67 JSJ O1B H26 SING N N 68 JSJ "O2'" H27 SING N N 69 JSJ O2A H28 SING N N 70 JSJ "O3'" H29 SING N N 71 JSJ O6 H30 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 JSJ SMILES ACDLabs 12.01 "C1(OC(C(C1O)O)COP(=O)(O)OP(O)(=O)SSCC2=CC(C)(N(C2(C)C)O)C)n3c4c(nc3)c(ncn4)N" JSJ InChI InChI 1.03 "InChI=1S/C19H30N6O10P2S2/c1-18(2)5-10(19(3,4)25(18)28)7-38-39-37(31,32)35-36(29,30)33-6-11-13(26)14(27)17(34-11)24-9-23-12-15(20)21-8-22-16(12)24/h5,8-9,11,13-14,17,26-28H,6-7H2,1-4H3,(H,29,30)(H,31,32)(H2,20,21,22)/t11-,13-,14-,17-/m1/s1" JSJ InChIKey InChI 1.03 FXTBVPRAZDKBSQ-LSCFUAHRSA-N JSJ SMILES_CANONICAL CACTVS 3.385 "CC1(C)C=C(CSS[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(C)(C)N1O" JSJ SMILES CACTVS 3.385 "CC1(C)C=C(CSS[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(C)(C)N1O" JSJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(C=C(C(N1O)(C)C)CSSP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C" JSJ SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C=C(C(N1O)(C)C)CSSP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C" # 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 JSJ "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine" JSJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyldisulfanyl]phosphinic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JSJ "Create component" 2018-09-20 RCSB JSJ "Initial release" 2018-12-05 RCSB #