data_T99 # _chem_comp.id T99 _chem_comp.name "ADENOSINE-5'-SP-ALPHA-THIO-TRIPHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N5 O12 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-17 _chem_comp.pdbx_modified_date 2018-06-01 _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 523.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T99 _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 5OYH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 T99 PA P1 P 0 1 N N S -28.592 75.035 -104.943 2.100 -1.587 -0.577 PA T99 1 T99 PB P2 P 0 1 N N N -27.391 73.064 -106.947 4.577 -0.039 -0.073 PB T99 2 T99 PG P3 P 0 1 N N N -25.995 70.851 -105.509 5.939 2.537 0.473 PG T99 3 T99 "C5'" C1 C 0 1 N N N -31.007 76.246 -105.455 -0.468 -2.306 -0.408 "C5'" T99 4 T99 "O5'" O1 O 0 1 N N N -29.941 75.331 -105.772 0.625 -1.516 0.065 "O5'" T99 5 T99 "C4'" C2 C 0 1 N N R -31.557 75.834 -104.115 -1.717 -1.995 0.418 "C4'" T99 6 T99 "O4'" O2 O 0 1 N N N -32.654 76.702 -103.756 -2.193 -0.662 0.128 "O4'" T99 7 T99 "C3'" C3 C 0 1 N N S -32.092 74.399 -104.042 -2.879 -2.927 0.007 "C3'" T99 8 T99 "O3'" O3 O 0 1 N N N -31.808 73.828 -102.769 -2.990 -4.021 0.920 "O3'" T99 9 T99 "C2'" C4 C 0 1 N N R -33.597 74.595 -104.216 -4.131 -2.024 0.090 "C2'" T99 10 T99 "O2'" O4 O 0 1 N N N -34.299 73.505 -103.619 -5.053 -2.534 1.056 "O2'" T99 11 T99 "C1'" C5 C 0 1 N N R -33.785 75.911 -103.450 -3.577 -0.654 0.540 "C1'" T99 12 T99 N1 N1 N 0 1 Y N N -38.548 77.297 -102.100 -7.652 2.564 0.661 N1 T99 13 T99 O1A O5 O 0 1 N N N -25.537 70.095 -106.724 6.199 2.782 -0.963 O1A T99 14 T99 O1B O6 O 0 1 N N N -26.689 73.463 -108.299 4.892 0.059 -1.516 O1B T99 15 T99 S1G S1 S 0 1 N N N -27.866 76.825 -104.443 2.924 -3.511 -0.244 S1G T99 16 T99 C2 C6 C 0 1 Y N N -37.535 76.801 -101.386 -7.310 1.633 1.532 C2 T99 17 T99 O2A O7 O 0 1 N N N -28.754 74.095 -103.834 2.018 -1.330 -2.032 O2A T99 18 T99 O2B O8 O 0 1 N N N -28.561 72.222 -107.247 5.533 -1.139 0.611 O2B T99 19 T99 O2G O9 O 0 1 N N N -24.947 70.868 -104.316 5.417 3.894 1.164 O2G T99 20 T99 N3 N2 N 0 1 Y N N -36.274 76.574 -101.766 -6.241 0.880 1.378 N3 T99 21 T99 O3A O10 O 0 1 N N N -27.673 74.419 -106.150 3.039 -0.475 0.113 O3A T99 22 T99 O3B O11 O 0 1 N N N -26.330 72.333 -106.004 4.818 1.391 0.627 O3B T99 23 T99 O3G O12 O 0 1 N N N -27.321 70.216 -105.094 7.298 2.058 1.191 O3G T99 24 T99 C4 C7 C 0 1 Y N N -36.087 76.900 -103.050 -5.451 1.033 0.320 C4 T99 25 T99 C5 C8 C 0 1 Y N N -37.029 77.461 -103.902 -5.772 2.011 -0.636 C5 T99 26 T99 C6 C9 C 0 1 Y N N -38.323 77.665 -103.379 -6.923 2.789 -0.428 C6 T99 27 T99 N6 N3 N 0 1 N N N -39.331 78.230 -104.052 -7.290 3.767 -1.336 N6 T99 28 T99 N7 N4 N 0 1 Y N N -36.495 77.615 -105.175 -4.819 1.958 -1.597 N7 T99 29 T99 C8 C10 C 0 1 Y N N -35.282 77.129 -105.068 -3.954 1.032 -1.298 C8 T99 30 T99 N9 N5 N 0 1 Y N N -34.976 76.662 -103.818 -4.301 0.432 -0.124 N9 T99 31 T99 H1 H1 H 0 1 N N N -30.620 77.274 -105.404 -0.658 -2.073 -1.456 H1 T99 32 T99 H2 H2 H 0 1 N N N -31.795 76.188 -106.221 -0.221 -3.363 -0.311 H2 T99 33 T99 H3 H3 H 0 1 N N N -30.757 75.936 -103.367 -1.504 -2.101 1.482 H3 T99 34 T99 H4 H4 H 0 1 N N N -31.684 73.795 -104.866 -2.735 -3.291 -1.010 H4 T99 35 T99 H5 H5 H 0 1 N N N -30.870 73.712 -102.676 -3.704 -4.638 0.709 H5 T99 36 T99 H6 H6 H 0 1 N N N -33.853 74.724 -105.278 -4.608 -1.943 -0.887 H6 T99 37 T99 H7 H7 H 0 1 N N N -35.234 73.631 -103.730 -5.386 -3.419 0.853 H7 T99 38 T99 H8 H8 H 0 1 N N N -33.810 75.687 -102.373 -3.650 -0.553 1.623 H8 T99 39 T99 H9 H9 H 0 1 N N N -27.705 76.702 -103.159 2.939 -3.607 1.097 H9 T99 40 T99 H10 H10 H 0 1 N N N -37.766 76.549 -100.362 -7.930 1.483 2.403 H10 T99 41 T99 H11 H11 H 0 1 N N N -28.635 72.105 -108.187 5.382 -1.257 1.559 H11 T99 42 T99 H12 H12 H 0 1 N N N -24.171 70.381 -104.568 6.043 4.629 1.109 H12 T99 43 T99 H13 H13 H 0 1 N N N -27.535 69.509 -105.691 7.202 1.878 2.136 H13 T99 44 T99 H14 H14 H 0 1 N N N -40.135 78.291 -103.460 -6.750 3.922 -2.126 H14 T99 45 T99 H15 H15 H 0 1 N N N -39.063 79.148 -104.345 -8.087 4.298 -1.181 H15 T99 46 T99 H16 H16 H 0 1 N N N -34.586 77.100 -105.893 -3.090 0.777 -1.893 H16 T99 47 # 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 T99 O1B PB DOUB N N 1 T99 O2B PB SING N N 2 T99 PB O3A SING N N 3 T99 PB O3B SING N N 4 T99 O1A PG DOUB N N 5 T99 O3A PA SING N N 6 T99 O3B PG SING N N 7 T99 "O5'" "C5'" SING N N 8 T99 "O5'" PA SING N N 9 T99 PG O3G SING N N 10 T99 PG O2G SING N N 11 T99 "C5'" "C4'" SING N N 12 T99 N7 C8 DOUB Y N 13 T99 N7 C5 SING Y N 14 T99 C8 N9 SING Y N 15 T99 PA S1G SING N N 16 T99 PA O2A DOUB N N 17 T99 "C2'" "C3'" SING N N 18 T99 "C2'" "O2'" SING N N 19 T99 "C2'" "C1'" SING N N 20 T99 "C4'" "C3'" SING N N 21 T99 "C4'" "O4'" SING N N 22 T99 N6 C6 SING N N 23 T99 "C3'" "O3'" SING N N 24 T99 C5 C6 DOUB Y N 25 T99 C5 C4 SING Y N 26 T99 N9 "C1'" SING N N 27 T99 N9 C4 SING Y N 28 T99 "O4'" "C1'" SING N N 29 T99 C6 N1 SING Y N 30 T99 C4 N3 DOUB Y N 31 T99 N1 C2 DOUB Y N 32 T99 N3 C2 SING Y N 33 T99 "C5'" H1 SING N N 34 T99 "C5'" H2 SING N N 35 T99 "C4'" H3 SING N N 36 T99 "C3'" H4 SING N N 37 T99 "O3'" H5 SING N N 38 T99 "C2'" H6 SING N N 39 T99 "O2'" H7 SING N N 40 T99 "C1'" H8 SING N N 41 T99 S1G H9 SING N N 42 T99 C2 H10 SING N N 43 T99 O2B H11 SING N N 44 T99 O2G H12 SING N N 45 T99 O3G H13 SING N N 46 T99 N6 H14 SING N N 47 T99 N6 H15 SING N N 48 T99 C8 H16 SING N N 49 # 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 T99 InChI InChI 1.03 "InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-30(23,31)27-29(21,22)26-28(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,31)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-,30+/m1/s1" T99 InChIKey InChI 1.03 ROYJKVPBJVNHCQ-CENJAJHPSA-N T99 SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O" T99 SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O" T99 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(OP(=O)(O)OP(=O)(O)O)S)O)O)N" T99 SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(OP(=O)(O)OP(=O)(O)O)S)O)O)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 T99 "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-sulfanyl-phosphoryl] phosphono hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T99 "Create component" 2017-12-17 EBI T99 "Initial release" 2018-06-06 RCSB #