data_SRA # _chem_comp.id SRA _chem_comp.name ;ADENOSINE -5'-THIO-MONOPHOSPHATE ; _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H14 N5 O6 P S" _chem_comp.mon_nstd_parent_comp_id A _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-09-15 _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 363.287 _chem_comp.one_letter_code A _chem_comp.three_letter_code SRA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1D0T _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 SRA P P P 0 1 N N N -3.082 -1.866 2.917 0.770 -0.392 -4.550 P SRA 1 SRA OP1 O1P O 0 1 N N N -2.608 -1.280 4.272 1.789 -1.486 -5.148 OP1 SRA 2 SRA S2P S2P S 0 1 N N N -4.432 -0.811 1.668 1.662 1.227 -4.322 S2P SRA 3 SRA OP3 O3P O 0 1 N Y N -3.703 -3.323 3.203 -0.458 -0.189 -5.570 OP3 SRA 4 SRA "O5'" O5* O 0 1 N N N -1.772 -2.218 2.048 0.209 -0.901 -3.129 "O5'" SRA 5 SRA "C5'" C5* C 0 1 N N N -0.651 -2.871 2.652 -0.683 0.106 -2.652 "C5'" SRA 6 SRA "C4'" C4* C 0 1 N N R 0.306 -3.435 1.603 -1.254 -0.317 -1.297 "C4'" SRA 7 SRA "O4'" O4* O 0 1 N N N -0.372 -4.294 0.680 -0.194 -0.462 -0.328 "O4'" SRA 8 SRA "C3'" C3* C 0 1 N N S 0.904 -2.328 0.746 -2.164 0.791 -0.724 "C3'" SRA 9 SRA "O3'" O3* O 0 1 N N N 2.065 -1.742 1.351 -3.537 0.500 -0.990 "O3'" SRA 10 SRA "C2'" C2* C 0 1 N N R 1.254 -3.073 -0.528 -1.887 0.756 0.797 "C2'" SRA 11 SRA "C1'" C1* C 0 1 N N R 0.145 -4.112 -0.645 -0.840 -0.367 0.959 "C1'" SRA 12 SRA N9 N9 N 0 1 Y N N -0.908 -3.655 -1.574 0.133 -0.011 1.994 N9 SRA 13 SRA C8 C8 C 0 1 Y N N -2.090 -3.044 -1.314 1.288 0.689 1.807 C8 SRA 14 SRA N7 N7 N 0 1 Y N N -2.839 -2.742 -2.322 1.913 0.825 2.941 N7 SRA 15 SRA C5 C5 C 0 1 Y N N -2.069 -3.205 -3.393 1.199 0.227 3.924 C5 SRA 16 SRA C6 C6 C 0 1 Y N N -2.274 -3.204 -4.776 1.377 0.049 5.307 C6 SRA 17 SRA N6 N6 N 0 1 N N N -3.367 -2.704 -5.351 2.491 0.562 5.949 N6 SRA 18 SRA N1 N1 N 0 1 Y N N -1.310 -3.740 -5.545 0.449 -0.617 5.984 N1 SRA 19 SRA C2 C2 C 0 1 Y N N -0.210 -4.250 -4.991 -0.616 -1.110 5.380 C2 SRA 20 SRA N3 N3 N 0 1 Y N N 0.086 -4.304 -3.696 -0.821 -0.974 4.087 N3 SRA 21 SRA C4 C4 C 0 1 Y N N -0.893 -3.761 -2.946 0.051 -0.321 3.328 C4 SRA 22 SRA "O2'" O2* O 0 1 N N N 2.541 -3.694 -0.434 -3.082 0.444 1.516 "O2'" SRA 23 SRA HOP1 1HOP H 0 0 N N N -2.003 -1.752 4.831 2.100 -1.143 -5.997 HOP1 SRA 24 SRA HOP3 3HOP H 0 0 N N N -3.993 -3.682 2.372 -0.892 -1.049 -5.660 HOP3 SRA 25 SRA "H5'" 1H5* H 0 1 N N N -1.009 -3.687 3.279 -1.498 0.236 -3.365 "H5'" SRA 26 SRA "H5''" 2H5* H 0 0 N N N -0.114 -2.154 3.273 -0.144 1.047 -2.541 "H5''" SRA 27 SRA "H4'" H4* H 0 1 N N N 1.102 -3.990 2.095 -1.809 -1.250 -1.395 "H4'" SRA 28 SRA "H3'" H3* H 0 1 N N N 0.145 -1.568 0.538 -1.893 1.761 -1.140 "H3'" SRA 29 SRA "HO3'" *HO3 H 0 0 N Y N 2.438 -1.051 0.816 -4.055 1.223 -0.611 "HO3'" SRA 30 SRA "H2'" 1H2* H 0 1 N N N 1.215 -2.391 -1.379 -1.478 1.709 1.132 "H2'" SRA 31 SRA "H1'" H1* H 0 1 N N N 0.565 -5.052 -1.004 -1.330 -1.309 1.208 "H1'" SRA 32 SRA H8 H8 H 0 1 N N N -2.395 -2.811 -0.294 1.633 1.074 0.859 H8 SRA 33 SRA HN61 1HN6 H 0 0 N N N -3.466 -2.727 -6.355 2.601 0.437 6.904 HN61 SRA 34 SRA HN62 2HN6 H 0 0 N N N -4.097 -2.302 -4.781 3.163 1.044 5.442 HN62 SRA 35 SRA H2 H2 H 0 1 N N N 0.530 -4.666 -5.675 -1.345 -1.646 5.969 H2 SRA 36 SRA "HO2'" *HO2 H 0 0 N N N 2.551 -4.427 -1.054 -3.715 1.150 1.326 "HO2'" SRA 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 SRA P OP1 SING N N 1 SRA P S2P DOUB N N 2 SRA P OP3 SING N N 3 SRA P "O5'" SING N N 4 SRA OP1 HOP1 SING N N 5 SRA OP3 HOP3 SING N N 6 SRA "O5'" "C5'" SING N N 7 SRA "C5'" "C4'" SING N N 8 SRA "C5'" "H5'" SING N N 9 SRA "C5'" "H5''" SING N N 10 SRA "C4'" "O4'" SING N N 11 SRA "C4'" "C3'" SING N N 12 SRA "C4'" "H4'" SING N N 13 SRA "O4'" "C1'" SING N N 14 SRA "C3'" "O3'" SING N N 15 SRA "C3'" "C2'" SING N N 16 SRA "C3'" "H3'" SING N N 17 SRA "O3'" "HO3'" SING N N 18 SRA "C2'" "C1'" SING N N 19 SRA "C2'" "O2'" SING N N 20 SRA "C2'" "H2'" SING N N 21 SRA "C1'" N9 SING N N 22 SRA "C1'" "H1'" SING N N 23 SRA N9 C8 SING Y N 24 SRA N9 C4 SING Y N 25 SRA C8 N7 DOUB Y N 26 SRA C8 H8 SING N N 27 SRA N7 C5 SING Y N 28 SRA C5 C6 SING Y N 29 SRA C5 C4 DOUB Y N 30 SRA C6 N6 SING N N 31 SRA C6 N1 DOUB Y N 32 SRA N6 HN61 SING N N 33 SRA N6 HN62 SING N N 34 SRA N1 C2 SING Y N 35 SRA C2 N3 DOUB Y N 36 SRA C2 H2 SING N N 37 SRA N3 C4 SING Y N 38 SRA "O2'" "HO2'" 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 SRA SMILES ACDLabs 10.04 "S=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O" SRA SMILES_CANONICAL CACTVS 3.341 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=S)[C@@H](O)[C@H]3O" SRA SMILES CACTVS 3.341 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=S)[CH](O)[CH]3O" SRA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O)O)O)O)N" SRA SMILES "OpenEye OEToolkits" 1.5.0 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=S)(O)O)O)O)N" SRA InChI InChI 1.03 "InChI=1S/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18,19)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/t4-,6-,7-,10-/m1/s1" SRA InChIKey InChI 1.03 UBCPYVAQZGCDJO-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 SRA "SYSTEMATIC NAME" ACDLabs 10.04 "5'-O-thiophosphonoadenosine" SRA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)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 SRA "Create component" 1999-09-15 RCSB SRA "Modify descriptor" 2011-06-04 RCSB #