data_LX5 # _chem_comp.id LX5 _chem_comp.name "[(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl] hydrogen sulfate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H12 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-26 _chem_comp.pdbx_modified_date 2020-02-21 _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 228.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LX5 _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 6SXU _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 LX5 C1 C1 C 0 1 N N S 8.436 23.895 -36.236 0.040 0.013 0.363 C1 LX5 1 LX5 C2 C2 C 0 1 N N N 6.999 23.626 -36.510 -0.485 1.418 0.726 C2 LX5 2 LX5 C6 C3 C 0 1 N N N 8.874 25.269 -34.071 -1.409 -2.010 0.724 C6 LX5 3 LX5 C5 C4 C 0 1 N N S 8.529 23.974 -34.738 -1.166 -0.785 -0.161 C5 LX5 4 LX5 C3 C5 C 0 1 N N S 6.666 22.633 -35.428 -1.762 1.580 -0.136 C3 LX5 5 LX5 C4 C6 C 0 1 N N S 7.382 23.138 -34.199 -2.382 0.162 -0.098 C4 LX5 6 LX5 O7 O1 O 0 1 N N N 7.736 26.187 -34.083 -2.455 -2.804 0.162 O7 LX5 7 LX5 O8 O2 O 0 1 N N N 7.652 22.228 -33.173 -3.234 -0.042 -1.228 O8 LX5 8 LX5 O9 O3 O 0 1 N N N 5.304 22.279 -35.240 -2.648 2.537 0.448 O9 LX5 9 LX5 O10 O4 O 0 1 N N N 9.074 22.815 -36.863 1.041 0.111 -0.652 O10 LX5 10 LX5 S11 S1 S 0 1 N N N 10.488 22.874 -37.432 2.467 0.079 -0.122 S11 LX5 11 LX5 O12 O5 O 0 1 N N N 11.263 23.510 -36.392 2.771 -1.362 0.266 O12 LX5 12 LX5 O13 O6 O 0 1 N N N 10.430 23.785 -38.563 3.312 0.385 -1.222 O13 LX5 13 LX5 O14 O7 O 0 1 N N N 10.746 21.352 -37.698 2.462 0.826 1.087 O14 LX5 14 LX5 H1 H1 H 0 1 N N N 8.735 24.855 -36.683 0.453 -0.471 1.248 H1 LX5 15 LX5 H21 H2 H 0 1 N N N 6.394 24.540 -36.416 -0.731 1.471 1.786 H21 LX5 16 LX5 H2 H3 H 0 1 N N N 6.855 23.193 -37.511 0.251 2.179 0.466 H2 LX5 17 LX5 H6 H4 H 0 1 N N N 9.164 25.070 -33.029 -0.496 -2.601 0.784 H6 LX5 18 LX5 H61 H5 H 0 1 N N N 9.716 25.734 -34.604 -1.697 -1.684 1.724 H61 LX5 19 LX5 H5 H6 H 0 1 N N N 9.406 23.347 -34.517 -0.989 -1.098 -1.190 H5 LX5 20 LX5 H3 H7 H 0 1 N N N 7.190 21.708 -35.710 -1.505 1.865 -1.156 H3 LX5 21 LX5 H4 H8 H 0 1 N N N 6.691 23.875 -33.764 -2.935 0.012 0.829 H4 LX5 22 LX5 HO7 H9 H 0 1 N N N 7.979 26.999 -33.655 -2.663 -3.599 0.673 HO7 LX5 23 LX5 HO8 H10 H 0 1 N N N 8.102 22.673 -32.465 -4.015 0.528 -1.240 HO8 LX5 24 LX5 HO9 H11 H 0 1 N N N 5.235 21.650 -34.532 -2.275 3.426 0.521 HO9 LX5 25 LX5 H7 H12 H 0 1 N N N 11.550 24.366 -36.689 3.661 -1.494 0.619 H7 LX5 26 # # 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 LX5 O13 S11 DOUB N N 1 LX5 O14 S11 DOUB N N 2 LX5 S11 O10 SING N N 3 LX5 S11 O12 SING N N 4 LX5 O10 C1 SING N N 5 LX5 C2 C1 SING N N 6 LX5 C2 C3 SING N N 7 LX5 C1 C5 SING N N 8 LX5 C3 O9 SING N N 9 LX5 C3 C4 SING N N 10 LX5 C5 C4 SING N N 11 LX5 C5 C6 SING N N 12 LX5 C4 O8 SING N N 13 LX5 O7 C6 SING N N 14 LX5 C1 H1 SING N N 15 LX5 C2 H21 SING N N 16 LX5 C2 H2 SING N N 17 LX5 C6 H6 SING N N 18 LX5 C6 H61 SING N N 19 LX5 C5 H5 SING N N 20 LX5 C3 H3 SING N N 21 LX5 C4 H4 SING N N 22 LX5 O7 HO7 SING N N 23 LX5 O8 HO8 SING N N 24 LX5 O9 HO9 SING N N 25 LX5 O12 H7 SING N N 26 # # 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 LX5 InChI InChI 1.03 "InChI=1S/C6H12O7S/c7-2-3-5(13-14(10,11)12)1-4(8)6(3)9/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5+,6+/m1/s1" LX5 InChIKey InChI 1.03 WLWVVBPJYHXDMI-VANKVMQKSA-N LX5 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1[C@H](O)[C@@H](O)C[C@@H]1O[S](O)(=O)=O" LX5 SMILES CACTVS 3.385 "OC[CH]1[CH](O)[CH](O)C[CH]1O[S](O)(=O)=O" LX5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H]([C@H]([C@@H]([C@H]1OS(=O)(=O)O)CO)O)O" LX5 SMILES "OpenEye OEToolkits" 2.0.7 "C1C(C(C(C1OS(=O)(=O)O)CO)O)O" # _pdbx_chem_comp_identifier.comp_id LX5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl] hydrogen sulfate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LX5 "Create component" 2019-09-26 EBI LX5 "Initial release" 2020-02-26 RCSB ##