data_SR1 # _chem_comp.id SR1 _chem_comp.name 5-S-methyl-5-thio-alpha-D-ribofuranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H12 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-S-methyl-5-thio-alpha-D-ribose; 5-S-methyl-5-thio-D-ribose; 5-S-methyl-5-thio-ribose" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-31 _chem_comp.pdbx_modified_date 2020-07-17 _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 180.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SR1 _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 1Z5N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 SR1 5-S-methyl-5-thio-alpha-D-ribose PDB ? 2 SR1 5-S-methyl-5-thio-D-ribose PDB ? 3 SR1 5-S-methyl-5-thio-ribose PDB ? # # 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 SR1 CS CS C 0 1 N N N 56.725 68.946 22.794 4.218 0.020 -0.475 CS SR1 1 SR1 S S S 0 1 N N N 56.082 70.572 23.239 2.747 0.371 0.528 S SR1 2 SR1 C5 "C5'" C 0 1 N N N 56.965 71.593 22.048 1.490 -0.512 -0.437 C5 SR1 3 SR1 C4 "C4'" C 0 1 N N S 58.391 71.873 22.477 0.125 -0.353 0.236 C4 SR1 4 SR1 O4 "O4'" O 0 1 N N N 59.143 72.332 21.317 -0.292 1.016 0.171 O4 SR1 5 SR1 C1 "C1'" C 0 1 N N S 59.405 73.720 21.437 -1.505 1.123 -0.590 C1 SR1 6 SR1 O1 "O1'" O 0 1 N Y N 60.794 73.919 21.775 -2.354 2.127 -0.030 O1 SR1 7 SR1 C2 "C2'" C 0 1 N N R 58.513 74.207 22.573 -2.174 -0.270 -0.484 C2 SR1 8 SR1 O2 "O2'" O 0 1 N N N 59.023 75.390 23.137 -2.891 -0.405 0.745 O2 SR1 9 SR1 C3 "C3'" C 0 1 N N S 58.550 72.995 23.498 -0.928 -1.200 -0.510 C3 SR1 10 SR1 O3 "O3'" O 0 1 N N N 59.812 72.870 24.160 -1.191 -2.422 0.182 O3 SR1 11 SR1 HS1 HS1 H 0 1 N N N 56.178 68.313 23.531 5.088 0.492 -0.020 HS1 SR1 12 SR1 HS2 HS2 H 0 1 N N N 56.610 68.654 21.724 4.374 -1.058 -0.525 HS2 SR1 13 SR1 HS3 HS3 H 0 1 N N N 57.835 68.845 22.795 4.074 0.414 -1.481 HS3 SR1 14 SR1 H51 "H5'1" H 0 1 N N N 56.932 71.142 21.028 1.449 -0.098 -1.445 H51 SR1 15 SR1 H52 "H5'2" H 0 1 N N N 56.413 72.539 21.841 1.748 -1.570 -0.489 H52 SR1 16 SR1 H4 "H4'" H 0 1 N N N 58.744 70.917 22.929 0.187 -0.672 1.276 H4 SR1 17 SR1 H1 "H1'" H 0 1 N N N 59.201 74.272 20.490 -1.280 1.357 -1.630 H1 SR1 18 SR1 HO1 "HO'1" H 0 1 N Y N 60.969 74.849 21.855 -1.871 2.963 -0.082 HO1 SR1 19 SR1 H2 "H2'" H 0 1 N N N 57.474 74.498 22.292 -2.824 -0.460 -1.338 H2 SR1 20 SR1 HO2 "HO'2" H 0 1 N Y N 58.467 75.693 23.845 -3.581 0.272 0.742 HO2 SR1 21 SR1 H3 "H3'" H 0 1 N N N 57.792 73.023 24.315 -0.612 -1.396 -1.534 H3 SR1 22 SR1 HO3 "HO'3" H 0 1 N Y N 59.911 73.568 24.795 -1.917 -2.857 -0.285 HO3 SR1 23 # # 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 SR1 CS S SING N N 1 SR1 CS HS1 SING N N 2 SR1 CS HS2 SING N N 3 SR1 CS HS3 SING N N 4 SR1 S C5 SING N N 5 SR1 C5 C4 SING N N 6 SR1 C5 H51 SING N N 7 SR1 C5 H52 SING N N 8 SR1 C4 O4 SING N N 9 SR1 C4 C3 SING N N 10 SR1 C4 H4 SING N N 11 SR1 O4 C1 SING N N 12 SR1 C1 O1 SING N N 13 SR1 C1 C2 SING N N 14 SR1 C1 H1 SING N N 15 SR1 O1 HO1 SING N N 16 SR1 C2 O2 SING N N 17 SR1 C2 C3 SING N N 18 SR1 C2 H2 SING N N 19 SR1 O2 HO2 SING N N 20 SR1 C3 O3 SING N N 21 SR1 C3 H3 SING N N 22 SR1 O3 HO3 SING N N 23 # # 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 SR1 SMILES ACDLabs 10.04 "OC1C(OC(O)C1O)CSC" SR1 SMILES_CANONICAL CACTVS 3.341 "CSC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O" SR1 SMILES CACTVS 3.341 "CSC[CH]1O[CH](O)[CH](O)[CH]1O" SR1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSC[C@@H]1[C@H]([C@H]([C@H](O1)O)O)O" SR1 SMILES "OpenEye OEToolkits" 1.5.0 "CSCC1C(C(C(O1)O)O)O" SR1 InChI InChI 1.03 "InChI=1S/C6H12O4S/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1" SR1 InChIKey InChI 1.03 OLVVOVIFTBSBBH-KAZBKCHUSA-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 SR1 "SYSTEMATIC NAME" ACDLabs 10.04 5-S-methyl-5-thio-alpha-D-ribofuranose SR1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,4S,5S)-5-(methylsulfanylmethyl)oxolane-2,3,4-triol" SR1 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Ribf5SMe # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support SR1 "CARBOHYDRATE ISOMER" D PDB ? SR1 "CARBOHYDRATE RING" furanose PDB ? SR1 "CARBOHYDRATE ANOMER" alpha PDB ? SR1 "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SR1 "Create component" 2005-03-31 RCSB SR1 "Modify descriptor" 2011-06-04 RCSB SR1 "Other modification" 2020-07-03 RCSB SR1 "Modify name" 2020-07-17 RCSB SR1 "Modify synonyms" 2020-07-17 RCSB SR1 "Modify internal type" 2020-07-17 RCSB SR1 "Modify linking type" 2020-07-17 RCSB SR1 "Modify atom id" 2020-07-17 RCSB SR1 "Modify component atom id" 2020-07-17 RCSB SR1 "Modify leaving atom flag" 2020-07-17 RCSB ##