data_LXE # _chem_comp.id LXE _chem_comp.name "[(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]azanium" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-09-27 _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 148.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LXE _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 6SXT _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 LXE "C1'" C1 C 0 1 N N N -23.952 59.415 45.322 1.632 0.901 0.378 "C1'" LXE 1 LXE "C2'" C2 C 0 1 N N S -25.023 58.427 44.856 1.613 -0.625 0.154 "C2'" LXE 2 LXE "O2'" O1 O 0 1 N N N -26.152 58.482 45.650 2.301 -0.951 -1.056 "O2'" LXE 3 LXE "C3'" C3 C 0 1 N N S -24.287 57.163 44.964 0.133 -1.035 0.045 "C3'" LXE 4 LXE "O3'" O2 O 0 1 N N N -25.090 56.082 44.330 -0.195 -1.962 1.082 "O3'" LXE 5 LXE "C4'" C4 C 0 1 N N S -23.057 57.471 44.137 -0.695 0.257 0.208 "C4'" LXE 6 LXE "C5'" C5 C 0 1 N N N -21.870 56.594 44.490 -1.910 0.234 -0.721 "C5'" LXE 7 LXE "O5'" O3 O 0 1 N N N -21.539 56.577 45.861 -2.848 -0.738 -0.255 "O5'" LXE 8 LXE "C6'" C6 C 0 1 N N S -22.800 59.001 44.441 0.282 1.391 -0.204 "C6'" LXE 9 LXE "N1'" N1 N 1 1 N N N -22.823 59.683 43.115 -0.116 2.667 0.404 "N1'" LXE 10 LXE "H1'" H1 H 0 1 N N N -23.716 59.285 46.388 1.694 1.130 1.442 "H1'" LXE 11 LXE H1 H2 H 0 1 N N N -24.252 60.457 45.137 2.465 1.355 -0.158 H1 LXE 12 LXE "H2'" H3 H 0 1 N N N -25.266 58.631 43.803 2.080 -1.132 0.998 "H2'" LXE 13 LXE HB H4 H 0 1 N N N -26.581 59.322 45.534 3.239 -0.716 -1.050 HB LXE 14 LXE "H3'" H5 H 0 1 N N N -24.024 56.922 46.004 -0.060 -1.482 -0.930 "H3'" LXE 15 LXE HC H6 H 0 1 N N N -25.856 55.903 44.862 0.309 -2.786 1.047 HC LXE 16 LXE "H4'" H7 H 0 1 N N N -23.293 57.358 43.069 -1.010 0.382 1.243 "H4'" LXE 17 LXE "H5'1" H8 H 0 0 N N N -22.100 55.564 44.180 -2.380 1.217 -0.729 "H5'1" LXE 18 LXE "H5'2" H9 H 0 0 N N N -20.996 56.959 43.931 -1.591 -0.025 -1.731 "H5'2" LXE 19 LXE "H5'" H10 H 0 1 N N N -20.790 56.009 45.999 -3.645 -0.807 -0.798 "H5'" LXE 20 LXE "H6'" H11 H 0 1 N N N -21.835 59.135 44.951 0.337 1.479 -1.289 "H6'" LXE 21 LXE "HN1'" H12 H 0 0 N N N -22.665 60.662 43.241 -0.107 2.579 1.409 "HN1'" LXE 22 LXE HN11 H13 H 0 0 N N N -22.106 59.302 42.532 0.531 3.389 0.124 HN11 LXE 23 LXE HN12 H14 H 0 0 N N N -23.714 59.542 42.683 -1.046 2.911 0.096 HN12 LXE 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 LXE "N1'" "C6'" SING N N 1 LXE "C4'" "C6'" SING N N 2 LXE "C4'" "C5'" SING N N 3 LXE "C4'" "C3'" SING N N 4 LXE "O3'" "C3'" SING N N 5 LXE "C6'" "C1'" SING N N 6 LXE "C5'" "O5'" SING N N 7 LXE "C2'" "C3'" SING N N 8 LXE "C2'" "C1'" SING N N 9 LXE "C2'" "O2'" SING N N 10 LXE "C1'" "H1'" SING N N 11 LXE "C1'" H1 SING N N 12 LXE "C2'" "H2'" SING N N 13 LXE "O2'" HB SING N N 14 LXE "C3'" "H3'" SING N N 15 LXE "O3'" HC SING N N 16 LXE "C4'" "H4'" SING N N 17 LXE "C5'" "H5'1" SING N N 18 LXE "C5'" "H5'2" SING N N 19 LXE "O5'" "H5'" SING N N 20 LXE "C6'" "H6'" SING N N 21 LXE "N1'" "HN1'" SING N N 22 LXE "N1'" HN11 SING N N 23 LXE "N1'" HN12 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 LXE InChI InChI 1.03 "InChI=1S/C6H13NO3/c7-4-1-5(9)6(10)3(4)2-8/h3-6,8-10H,1-2,7H2/p+1/t3-,4+,5+,6+/m1/s1" LXE InChIKey InChI 1.03 XJKPQBOZNVQXOP-VANKVMQKSA-O LXE SMILES_CANONICAL CACTVS 3.385 "[NH3+][C@H]1C[C@H](O)[C@@H](O)[C@@H]1CO" LXE SMILES CACTVS 3.385 "[NH3+][CH]1C[CH](O)[CH](O)[CH]1CO" LXE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H]([C@H]([C@@H]([C@H]1O)O)CO)[NH3+]" LXE SMILES "OpenEye OEToolkits" 2.0.7 "C1C(C(C(C1O)O)CO)[NH3+]" # _pdbx_chem_comp_identifier.comp_id LXE _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]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LXE "Create component" 2019-09-27 EBI LXE "Initial release" 2020-02-26 RCSB ##