data_LDU # _chem_comp.id LDU _chem_comp.name DIDEOXY-IMINO-LYXITOL _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-17 _chem_comp.pdbx_modified_date 2015-03-20 _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 133.146 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LDU _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 4UFK _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 LDU O2 O2 O 0 1 N N N 78.540 87.519 20.600 0.442 1.770 -0.195 O2 LDU 1 LDU C4 C4 C 0 1 N N S 78.942 88.854 20.348 0.466 0.683 0.732 C4 LDU 2 LDU C3 C3 C 0 1 N N R 77.774 89.807 20.560 1.677 -0.231 0.455 C3 LDU 3 LDU O1 O1 O 0 1 N N N 77.125 89.586 21.813 2.433 0.268 -0.650 O1 LDU 4 LDU C2 C2 C 0 1 N N N 76.869 89.477 19.388 1.071 -1.609 0.112 C2 LDU 5 LDU N N N 0 1 N N N 77.817 89.157 18.286 -0.302 -1.304 -0.368 N LDU 6 LDU C5 C5 C 0 1 N N R 79.178 89.094 18.855 -0.771 -0.220 0.533 C5 LDU 7 LDU C6 C6 C 0 1 N N N 79.993 88.001 18.195 -1.905 0.568 -0.126 C6 LDU 8 LDU O O O 0 1 N N N 80.439 88.416 16.914 -3.075 -0.249 -0.195 O LDU 9 LDU H2 H2 H 0 1 N N N 79.277 86.935 20.464 1.218 2.345 -0.146 H2 LDU 10 LDU H4 H4 H 0 1 N N N 79.817 89.157 20.942 0.501 1.058 1.755 H4 LDU 11 LDU H3 H3 H 0 1 N N N 78.125 90.846 20.476 2.307 -0.304 1.342 H3 LDU 12 LDU H5 H5 H 0 1 N N N 79.686 90.060 18.720 -1.098 -0.633 1.487 H5 LDU 13 LDU H1 H1 H 0 1 N N N 76.404 90.197 21.909 3.208 -0.267 -0.870 H1 LDU 14 LDU H21C H21C H 0 0 N N N 76.229 88.612 19.618 1.649 -2.094 -0.674 H21C LDU 15 LDU H22C H22C H 0 0 N N N 76.239 90.339 19.125 1.032 -2.239 1.000 H22C LDU 16 LDU H H H 0 1 N N N 77.579 88.275 17.879 -0.289 -0.996 -1.329 H LDU 17 LDU H61C H61C H 0 0 N N N 80.865 87.770 18.824 -2.119 1.459 0.464 H61C LDU 18 LDU H62C H62C H 0 0 N N N 79.370 87.101 18.087 -1.607 0.862 -1.133 H62C LDU 19 LDU HA HA H 0 1 N N N 80.948 87.720 16.515 -3.836 0.187 -0.603 HA LDU 20 # 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 LDU O2 C4 SING N N 1 LDU C4 C3 SING N N 2 LDU C4 C5 SING N N 3 LDU C3 O1 SING N N 4 LDU C3 C2 SING N N 5 LDU C2 N SING N N 6 LDU N C5 SING N N 7 LDU C5 C6 SING N N 8 LDU C6 O SING N N 9 LDU O2 H2 SING N N 10 LDU C4 H4 SING N N 11 LDU C3 H3 SING N N 12 LDU C5 H5 SING N N 13 LDU O1 H1 SING N N 14 LDU C2 H21C SING N N 15 LDU C2 H22C SING N N 16 LDU N H SING N N 17 LDU C6 H61C SING N N 18 LDU C6 H62C SING N N 19 LDU O HA SING N N 20 # 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 LDU InChI InChI 1.03 "InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5+/m1/s1" LDU InChIKey InChI 1.03 OQEBIHBLFRADNM-WDCZJNDASA-N LDU SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1NC[C@@H](O)[C@H]1O" LDU SMILES CACTVS 3.385 "OC[CH]1NC[CH](O)[CH]1O" LDU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@H]([C@H]([C@H](N1)CO)O)O" LDU SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(C(N1)CO)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 LDU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LDU "Create component" 2015-03-17 EBI LDU "Initial release" 2015-03-25 RCSB #