data_5S7 # _chem_comp.id 5S7 _chem_comp.name "(2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-amino-5'-deoxy-5'-(methylthio)adenosine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-19 _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 312.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5S7 _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 5EUB _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 5S7 C2 C1 C 0 1 Y N N -14.677 -63.705 -4.326 -3.994 0.859 -0.571 C2 5S7 1 5S7 C4 C2 C 0 1 Y N N -16.229 -62.003 -4.528 -1.966 -0.153 -0.160 C4 5S7 2 5S7 C5 C3 C 0 1 Y N N -16.827 -62.411 -3.276 -2.641 -1.323 0.226 C5 5S7 3 5S7 C6 C4 C 0 1 Y N N -16.240 -63.555 -2.591 -4.046 -1.325 0.185 C6 5S7 4 5S7 C8 C5 C 0 1 Y N N -17.899 -60.715 -4.043 -0.516 -1.710 0.423 C8 5S7 5 5S7 "O3'" O1 O 0 1 N N N -16.179 -58.699 -8.430 2.344 3.067 0.072 "O3'" 5S7 6 5S7 "C3'" C6 C 0 1 N N S -16.319 -60.139 -8.417 2.249 1.781 0.688 "C3'" 5S7 7 5S7 "C4'" C7 C 0 1 N N S -17.771 -60.590 -8.319 2.784 0.689 -0.258 "C4'" 5S7 8 5S7 "C5'" C8 C 0 1 N N N -18.162 -61.827 -9.138 3.963 -0.034 0.395 "C5'" 5S7 9 5S7 "S5'" S1 S 0 1 N N N -19.903 -62.178 -8.982 4.677 -1.214 -0.783 "S5'" 5S7 10 5S7 CS C9 C 0 1 N N N -20.689 -60.852 -9.824 6.037 -1.959 0.159 CS 5S7 11 5S7 "C2'" C10 C 0 1 N N R -15.731 -60.539 -7.104 0.766 1.396 0.912 "C2'" 5S7 12 5S7 "O2'" O2 O 0 1 N N N -14.617 -59.754 -6.799 -0.069 2.556 0.898 "O2'" 5S7 13 5S7 "C1'" C11 C 0 1 N N R -16.862 -60.244 -6.168 0.477 0.491 -0.312 "C1'" 5S7 14 5S7 "O4'" O3 O 0 1 N N N -17.929 -60.864 -6.927 1.710 -0.238 -0.491 "O4'" 5S7 15 5S7 N9 N1 N 0 1 Y N N -16.933 -60.958 -4.909 -0.628 -0.427 -0.026 N9 5S7 16 5S7 N7 N2 N 0 1 Y N N -17.845 -61.566 -3.022 -1.698 -2.234 0.570 N7 5S7 17 5S7 N3 N3 N 0 1 Y N N -15.174 -62.660 -5.014 -2.672 0.905 -0.547 N3 5S7 18 5S7 N1 N4 N 0 1 Y N N -15.177 -64.142 -3.157 -4.672 -0.224 -0.215 N1 5S7 19 5S7 N6 N5 N 0 1 N N N -16.738 -63.963 -1.425 -4.762 -2.450 0.555 N6 5S7 20 5S7 N2 N6 N 0 1 N N N -13.632 -64.349 -4.834 -4.694 1.984 -0.975 N2 5S7 21 5S7 H1 H1 H 0 1 N N N -18.634 -59.931 -4.149 0.416 -2.217 0.625 H1 5S7 22 5S7 H2 H2 H 0 1 N N N -15.259 -58.470 -8.492 2.021 3.793 0.624 H2 5S7 23 5S7 H3 H3 H 0 1 N N N -15.804 -60.622 -9.261 2.795 1.770 1.631 H3 5S7 24 5S7 H4 H4 H 0 1 N N N -18.421 -59.754 -8.615 3.097 1.137 -1.202 H4 5S7 25 5S7 H5 H5 H 0 1 N N N -17.587 -62.693 -8.777 4.721 0.695 0.684 H5 5S7 26 5S7 H6 H6 H 0 1 N N N -17.926 -61.646 -10.197 3.617 -0.568 1.280 H6 5S7 27 5S7 H7 H7 H 0 1 N N N -21.780 -60.984 -9.780 5.639 -2.445 1.049 H7 5S7 28 5S7 H8 H8 H 0 1 N N N -20.416 -59.900 -9.345 6.547 -2.697 -0.461 H8 5S7 29 5S7 H9 H9 H 0 1 N N N -20.363 -60.840 -10.875 6.743 -1.182 0.453 H9 5S7 30 5S7 H10 H10 H 0 1 N N N -15.495 -61.613 -7.097 0.645 0.843 1.843 H10 5S7 31 5S7 H11 H11 H 0 1 N N N -14.259 -60.024 -5.962 0.135 3.196 1.593 H11 5S7 32 5S7 H12 H12 H 0 1 N N N -17.012 -59.161 -6.044 0.255 1.095 -1.192 H12 5S7 33 5S7 H13 H13 H 0 1 N N N -16.201 -64.735 -1.084 -4.294 -3.249 0.845 H13 5S7 34 5S7 H14 H14 H 0 1 N N N -16.699 -63.213 -0.765 -5.732 -2.441 0.522 H14 5S7 35 5S7 H15 H15 H 0 1 N N N -13.368 -63.925 -5.700 -5.664 1.970 -0.995 H15 5S7 36 5S7 H16 H16 H 0 1 N N N -12.867 -64.301 -4.192 -4.215 2.785 -1.239 H16 5S7 37 # # 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 5S7 CS "S5'" SING N N 1 5S7 "C5'" "S5'" SING N N 2 5S7 "C5'" "C4'" SING N N 3 5S7 "O3'" "C3'" SING N N 4 5S7 "C3'" "C4'" SING N N 5 5S7 "C3'" "C2'" SING N N 6 5S7 "C4'" "O4'" SING N N 7 5S7 "C2'" "O2'" SING N N 8 5S7 "C2'" "C1'" SING N N 9 5S7 "O4'" "C1'" SING N N 10 5S7 "C1'" N9 SING N N 11 5S7 N3 C4 DOUB Y N 12 5S7 N3 C2 SING Y N 13 5S7 N9 C4 SING Y N 14 5S7 N9 C8 SING Y N 15 5S7 N2 C2 SING N N 16 5S7 C4 C5 SING Y N 17 5S7 C2 N1 DOUB Y N 18 5S7 C8 N7 DOUB Y N 19 5S7 C5 N7 SING Y N 20 5S7 C5 C6 DOUB Y N 21 5S7 N1 C6 SING Y N 22 5S7 C6 N6 SING N N 23 5S7 C8 H1 SING N N 24 5S7 "O3'" H2 SING N N 25 5S7 "C3'" H3 SING N N 26 5S7 "C4'" H4 SING N N 27 5S7 "C5'" H5 SING N N 28 5S7 "C5'" H6 SING N N 29 5S7 CS H7 SING N N 30 5S7 CS H8 SING N N 31 5S7 CS H9 SING N N 32 5S7 "C2'" H10 SING N N 33 5S7 "O2'" H11 SING N N 34 5S7 "C1'" H12 SING N N 35 5S7 N6 H13 SING N N 36 5S7 N6 H14 SING N N 37 5S7 N2 H15 SING N N 38 5S7 N2 H16 SING N N 39 # # 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 5S7 InChI InChI 1.03 "InChI=1S/C11H16N6O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16)/t4-,6-,7-,10-/m1/s1" 5S7 InChIKey InChI 1.03 POSHIZZVLUQFIQ-KQYNXXCUSA-N 5S7 SMILES_CANONICAL CACTVS 3.385 "CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(N)nc23" 5S7 SMILES CACTVS 3.385 "CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(N)nc23" 5S7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)N)O)O" 5S7 SMILES "OpenEye OEToolkits" 2.0.4 "CSCC1C(C(C(O1)n2cnc3c2nc(nc3N)N)O)O" # _pdbx_chem_comp_identifier.comp_id 5S7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)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 5S7 "Create component" 2015-11-19 RCSB 5S7 "Initial release" 2016-12-21 RCSB 5S7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5S7 _pdbx_chem_comp_synonyms.name "2-amino-5'-deoxy-5'-(methylthio)adenosine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##