data_SST # _chem_comp.id SST _chem_comp.name L-arabinitol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type ATOMS _chem_comp.formula "C5 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2S,4S)-pentane-1,2,3,4,5-pentol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 152.146 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SST _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 4R1Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 SST O3 O3 O 0 1 N N N 1.807 -13.045 49.210 -0.079 -1.755 -0.106 O3 SST 1 SST O4 O4 O 0 1 N N N 1.712 -16.203 47.497 1.333 1.577 0.468 O4 SST 2 SST O2 O2 O 0 1 N N N -0.685 -14.262 50.030 -1.259 0.546 -1.361 O2 SST 3 SST O5 O5 O 0 1 N N N 3.245 -14.778 45.750 3.650 0.056 -0.293 O5 SST 4 SST O1 O1 O 0 1 N N N -0.459 -12.230 48.346 -3.653 0.388 0.222 O1 SST 5 SST C3 C3 C 0 1 N N N 1.446 -14.360 48.993 0.003 -0.441 0.449 C3 SST 6 SST C4 C4 C 0 1 N N S 2.270 -15.004 47.897 1.251 0.263 -0.088 C4 SST 7 SST C2 C2 C 0 1 N N S -0.055 -14.493 48.820 -1.242 0.358 0.056 C2 SST 8 SST C5 C5 C 0 1 N N N 2.489 -14.106 46.694 2.495 -0.536 0.306 C5 SST 9 SST C1 C1 C 0 1 N N N -0.604 -13.508 47.833 -2.495 -0.408 0.483 C1 SST 10 SST H1 H1 H 0 1 N N N 1.269 -12.679 49.902 -0.135 -1.771 -1.071 H1 SST 11 SST H2 H2 H 0 1 N N N 1.578 -16.759 48.255 1.389 1.593 1.433 H2 SST 12 SST H3 H3 H 0 1 N N N -0.358 -14.873 50.680 -1.276 -0.278 -1.867 H3 SST 13 SST H4 H4 H 0 1 N N N 3.383 -14.217 44.996 4.477 -0.399 -0.086 H4 SST 14 SST H5 H5 H 0 1 N N N -0.805 -11.598 47.726 -4.486 -0.036 0.469 H5 SST 15 SST H6 H6 H 0 1 N N N 1.687 -14.918 49.910 0.062 -0.508 1.536 H6 SST 16 SST H7 H7 H 0 1 N N N 3.263 -15.208 48.325 1.191 0.330 -1.174 H7 SST 17 SST H8 H8 H 0 1 N N N -0.276 -15.510 48.463 -1.222 1.328 0.551 H8 SST 18 SST H9 H9 H 0 1 N N N 3.019 -13.195 47.008 2.392 -1.564 -0.042 H9 SST 19 SST H10 H10 H 0 1 N N N 1.517 -13.833 46.258 2.604 -0.528 1.390 H10 SST 20 SST H11 H11 H 0 1 N N N -1.670 -13.716 47.657 -2.440 -0.629 1.549 H11 SST 21 SST H12 H12 H 0 1 N N N -0.053 -13.590 46.884 -2.561 -1.340 -0.078 H12 SST 22 # # 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 SST O5 C5 SING N N 1 SST C5 C4 SING N N 2 SST O4 C4 SING N N 3 SST C1 O1 SING N N 4 SST C1 C2 SING N N 5 SST C4 C3 SING N N 6 SST C2 C3 SING N N 7 SST C2 O2 SING N N 8 SST C3 O3 SING N N 9 SST O3 H1 SING N N 10 SST O4 H2 SING N N 11 SST O2 H3 SING N N 12 SST O5 H4 SING N N 13 SST O1 H5 SING N N 14 SST C3 H6 SING N N 15 SST C4 H7 SING N N 16 SST C2 H8 SING N N 17 SST C5 H9 SING N N 18 SST C5 H10 SING N N 19 SST C1 H11 SING N N 20 SST C1 H12 SING N N 21 # # 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 SST SMILES ACDLabs 12.01 "OC(CO)C(O)C(O)CO" SST InChI InChI 1.03 "InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1" SST InChIKey InChI 1.03 HEBKCHPVOIAQTA-IMJSIDKUSA-N SST SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)[C@@H](O)[C@@H](O)CO" SST SMILES CACTVS 3.385 "OC[CH](O)[CH](O)[CH](O)CO" SST SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H](C([C@H](CO)O)O)O)O" SST SMILES "OpenEye OEToolkits" 1.7.6 "C(C(C(C(CO)O)O)O)O" # # 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 SST "SYSTEMATIC NAME" ACDLabs 12.01 L-arabinitol SST "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,4S)-pentane-1,2,3,4,5-pentol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SST "Create component" 2014-09-02 PDBJ SST "Initial release" 2015-08-12 RCSB SST "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SST _pdbx_chem_comp_synonyms.name "(2S,4S)-pentane-1,2,3,4,5-pentol" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##