data_A4D # _chem_comp.id A4D _chem_comp.name "5'-thioadenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 283.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A4D _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 3IOB _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 A4D N1 N1 N 0 1 Y N N -1.312 -8.538 42.334 -4.598 -0.434 0.653 N1 A4D 1 A4D C2 C2 C 0 1 Y N N -1.475 -7.645 41.347 -3.720 -1.265 1.186 C2 A4D 2 A4D N3 N3 N 0 1 Y N N -1.110 -7.921 40.093 -2.422 -1.122 1.023 N3 A4D 3 A4D C4 C4 C 0 1 Y N N -0.572 -9.130 39.798 -1.937 -0.118 0.300 C4 A4D 4 A4D C5 C5 C 0 1 Y N N -0.383 -10.087 40.805 -2.830 0.793 -0.290 C5 A4D 5 A4D C6 C6 C 0 1 Y N N -0.778 -9.753 42.105 -4.206 0.599 -0.086 C6 A4D 6 A4D N6 N6 N 0 1 N N N -0.610 -10.607 43.118 -5.133 1.463 -0.642 N6 A4D 7 A4D N7 N7 N 0 1 Y N N 0.173 -11.180 40.252 -2.085 1.704 -0.961 N7 A4D 8 A4D C8 C8 C 0 1 Y N N 0.321 -10.915 38.947 -0.823 1.418 -0.824 C8 A4D 9 A4D N9 N9 N 0 1 Y N N -0.141 -9.679 38.674 -0.680 0.301 -0.055 N9 A4D 10 A4D OAB OAB O 0 1 N N N 0.626 -7.284 35.256 3.125 -2.534 -0.401 OAB A4D 11 A4D OAC OAC O 0 1 N N N 2.108 -7.917 37.486 0.592 -2.717 -0.218 OAC A4D 12 A4D SAD SAD S 0 1 N N N 1.158 -10.900 32.882 4.455 1.976 0.766 SAD A4D 13 A4D CAG CAG C 0 1 N N N 0.413 -11.063 34.551 4.011 0.673 -0.415 CAG A4D 14 A4D OAK OAK O 0 1 N N N -0.698 -9.901 36.417 1.666 0.623 0.265 OAK A4D 15 A4D CAO CAO C 0 1 N N S 1.091 -8.650 35.392 2.504 -1.314 -0.811 CAO A4D 16 A4D CAP CAP C 0 1 N N R 1.355 -8.960 36.863 0.967 -1.425 -0.700 CAP A4D 17 A4D CAQ CAQ C 0 1 N N S -0.047 -9.665 35.115 2.869 -0.168 0.159 CAQ A4D 18 A4D CAR CAR C 0 1 N N R -0.108 -9.014 37.356 0.585 -0.333 0.324 CAR A4D 19 A4D H2 H2 H 0 1 N N N -1.911 -6.683 41.571 -4.082 -2.091 1.780 H2 A4D 20 A4D HN6 HN6 H 0 1 N N N -0.931 -10.186 43.966 -6.081 1.319 -0.494 HN6 A4D 21 A4D HN6A HN6A H 0 0 N N N -1.133 -11.441 42.941 -4.835 2.214 -1.179 HN6A A4D 22 A4D H8 H8 H 0 1 N N N 0.747 -11.592 38.221 -0.009 1.981 -1.257 H8 A4D 23 A4D HOAB HOAB H 0 0 N N N 0.463 -7.094 34.340 4.091 -2.520 -0.451 HOAB A4D 24 A4D HOAC HOAC H 0 0 N N N 2.258 -8.135 38.398 0.862 -3.445 -0.794 HOAC A4D 25 A4D HSAD HSAD H 0 0 N N N 1.464 -12.132 32.601 5.453 2.624 0.140 HSAD A4D 26 A4D HAG HAG H 0 1 N N N -0.463 -11.725 34.486 3.692 1.126 -1.353 HAG A4D 27 A4D HAGA HAGA H 0 0 N N N 1.161 -11.492 35.233 4.877 0.035 -0.595 HAGA A4D 28 A4D HAO HAO H 0 1 N N N 1.954 -8.733 34.715 2.796 -1.061 -1.830 HAO A4D 29 A4D HAP HAP H 0 1 N N N 1.950 -9.861 37.072 0.499 -1.227 -1.664 HAP A4D 30 A4D HAQ HAQ H 0 1 N N N -0.693 -9.232 34.337 3.147 -0.568 1.134 HAQ A4D 31 A4D HAR HAR H 0 1 N N N -0.590 -8.029 37.439 0.510 -0.759 1.325 HAR A4D 32 # 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 A4D N1 C2 DOUB Y N 1 A4D N1 C6 SING Y N 2 A4D C2 N3 SING Y N 3 A4D N3 C4 DOUB Y N 4 A4D C4 C5 SING Y N 5 A4D C4 N9 SING Y N 6 A4D C5 C6 DOUB Y N 7 A4D C5 N7 SING Y N 8 A4D C6 N6 SING N N 9 A4D N7 C8 DOUB Y N 10 A4D C8 N9 SING Y N 11 A4D N9 CAR SING N N 12 A4D OAB CAO SING N N 13 A4D OAC CAP SING N N 14 A4D SAD CAG SING N N 15 A4D CAG CAQ SING N N 16 A4D OAK CAQ SING N N 17 A4D OAK CAR SING N N 18 A4D CAO CAP SING N N 19 A4D CAO CAQ SING N N 20 A4D CAP CAR SING N N 21 A4D C2 H2 SING N N 22 A4D N6 HN6 SING N N 23 A4D N6 HN6A SING N N 24 A4D C8 H8 SING N N 25 A4D OAB HOAB SING N N 26 A4D OAC HOAC SING N N 27 A4D SAD HSAD SING N N 28 A4D CAG HAG SING N N 29 A4D CAG HAGA SING N N 30 A4D CAO HAO SING N N 31 A4D CAP HAP SING N N 32 A4D CAQ HAQ SING N N 33 A4D CAR HAR SING N N 34 # 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 A4D SMILES ACDLabs 11.02 "n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS)N" A4D SMILES_CANONICAL CACTVS 3.352 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CS)[C@@H](O)[C@H]3O" A4D SMILES CACTVS 3.352 "Nc1ncnc2n(cnc12)[CH]3O[CH](CS)[CH](O)[CH]3O" A4D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CS)O)O)N" A4D SMILES "OpenEye OEToolkits" 1.7.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CS)O)O)N" A4D InChI InChI 1.03 "InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" A4D InChIKey InChI 1.03 HLJHWWUZHBUUAC-KQYNXXCUSA-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 A4D "SYSTEMATIC NAME" ACDLabs 11.02 "5'-thioadenosine" A4D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)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 A4D "Create component" 2009-08-19 RCSB A4D "Modify aromatic_flag" 2011-06-04 RCSB A4D "Modify descriptor" 2011-06-04 RCSB #