data_ASU # _chem_comp.id ASU _chem_comp.name "4'-THIO-2'4'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H11 O6 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-03-20 _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 230.176 _chem_comp.one_letter_code N _chem_comp.three_letter_code ASU _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 1EMJ _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 ASU P P P 0 1 N N N 19.759 2.196 14.281 0.174 0.081 -2.821 P ASU 1 ASU OP1 O1P O 0 1 N N N 20.934 2.980 14.718 0.673 1.470 -2.707 OP1 ASU 2 ASU OP2 O2P O 0 1 N N N 19.955 0.885 13.620 1.070 -0.725 -3.888 OP2 ASU 3 ASU OP3 O3P O 0 1 N Y N 18.796 1.970 15.552 -1.358 0.101 -3.313 OP3 ASU 4 ASU "O5'" O5* O 0 1 N N N 18.923 3.142 13.315 0.267 -0.641 -1.386 "O5'" ASU 5 ASU "S4'" S4* S 0 1 N N N 17.731 5.005 11.220 1.184 -0.382 1.633 "S4'" ASU 6 ASU "O1'" O1* O 0 1 N N N 15.716 6.161 10.115 1.512 0.058 4.286 "O1'" ASU 7 ASU "C2'" C2* C 0 1 N N N 15.758 3.714 10.126 -0.739 0.227 3.303 "C2'" ASU 8 ASU "C5'" C5* C 0 1 N N N 17.712 2.697 12.721 -0.543 0.117 -0.487 "C5'" ASU 9 ASU "C4'" C4* C 0 1 N N R 16.857 3.885 12.350 -0.498 -0.520 0.902 "C4'" ASU 10 ASU "C1'" C1* C 0 1 N N S 16.535 5.008 9.897 0.775 0.553 3.166 "C1'" ASU 11 ASU "C3'" C3* C 0 1 N N S 15.543 3.532 11.638 -1.369 0.279 1.901 "C3'" ASU 12 ASU "O3'" O3* O 0 1 N N N 14.493 4.350 12.147 -2.679 -0.289 1.948 "O3'" ASU 13 ASU HOP2 2HOP H 0 0 N N N 19.200 0.381 13.339 0.986 -0.260 -4.732 HOP2 ASU 14 ASU HOP3 3HOP H 0 0 N N N 18.041 1.466 15.271 -1.644 -0.820 -3.374 HOP3 ASU 15 ASU "HO'1" 1HO* H 0 0 N N N 15.078 6.162 9.410 2.445 0.241 4.108 "HO'1" ASU 16 ASU "H2'" 1H2* H 0 1 N N N 14.802 3.681 9.551 -0.865 -0.768 3.727 "H2'" ASU 17 ASU "H2''" 2H2* H 0 0 N N N 16.250 2.831 9.655 -1.217 0.964 3.948 "H2''" ASU 18 ASU "H5'" 1H5* H 0 1 N N N 17.894 2.023 11.851 -1.572 0.128 -0.848 "H5'" ASU 19 ASU "H5''" 2H5* H 0 0 N N N 17.166 1.975 13.372 -0.166 1.138 -0.431 "H5''" ASU 20 ASU "H4'" H4* H 0 1 N N N 16.631 4.353 13.336 -0.817 -1.561 0.859 "H4'" ASU 21 ASU "H1'" H1* H 0 1 N N N 16.942 5.051 8.860 0.937 1.622 3.031 "H1'" ASU 22 ASU "H3'" H3* H 0 1 N N N 15.246 2.473 11.824 -1.436 1.316 1.573 "H3'" ASU 23 ASU "HO'3" 3HO* H 0 0 N N N 14.360 4.237 13.080 -3.198 0.253 2.557 "HO'3" ASU 24 # 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 ASU P OP1 DOUB N N 1 ASU P OP2 SING N N 2 ASU P OP3 SING N N 3 ASU P "O5'" SING N N 4 ASU OP2 HOP2 SING N N 5 ASU OP3 HOP3 SING N N 6 ASU "O5'" "C5'" SING N N 7 ASU "S4'" "C4'" SING N N 8 ASU "S4'" "C1'" SING N N 9 ASU "O1'" "C1'" SING N N 10 ASU "O1'" "HO'1" SING N N 11 ASU "C2'" "C1'" SING N N 12 ASU "C2'" "C3'" SING N N 13 ASU "C2'" "H2'" SING N N 14 ASU "C2'" "H2''" SING N N 15 ASU "C5'" "C4'" SING N N 16 ASU "C5'" "H5'" SING N N 17 ASU "C5'" "H5''" SING N N 18 ASU "C4'" "C3'" SING N N 19 ASU "C4'" "H4'" SING N N 20 ASU "C1'" "H1'" SING N N 21 ASU "C3'" "O3'" SING N N 22 ASU "C3'" "H3'" SING N N 23 ASU "O3'" "HO'3" SING N N 24 # 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 ASU SMILES ACDLabs 10.04 "O=P(OCC1SC(O)CC1O)(O)O" ASU SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)S1" ASU SMILES CACTVS 3.341 "O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)S1" ASU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H](S[C@@H]1O)COP(=O)(O)O)O" ASU SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(SC1O)COP(=O)(O)O)O" ASU InChI InChI 1.03 "InChI=1S/C5H11O6PS/c6-3-1-5(7)13-4(3)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1" ASU InChIKey InChI 1.03 LISKFBQBDFDUEX-LMVFSUKVSA-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 ASU "SYSTEMATIC NAME" ACDLabs 10.04 2-deoxy-5-O-phosphono-4-thio-alpha-D-erythro-pentofuranose ASU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5S)-3,5-dihydroxythiolan-2-yl]methyl dihydrogen 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 ASU "Create component" 2000-03-20 RCSB ASU "Modify descriptor" 2011-06-04 RCSB #