data_UHU # _chem_comp.id UHU _chem_comp.name "(1~{S},2~{S},3~{S},4~{S},5~{S})-4-(hydroxymethyl)-6-azabicyclo[3.1.0]hexane-2,3-diol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 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 2023-09-05 _chem_comp.pdbx_modified_date 2023-12-08 _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 145.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UHU _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 8QF8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 UHU N1 N1 N 0 1 N N N N N N -45.528 -66.888 32.758 1.037 1.782 -0.694 N1 UHU 1 UHU C1 C1 C 0 1 N N S N N N -45.939 -67.891 31.712 0.193 1.598 0.494 C1 UHU 2 UHU C2 C2 C 0 1 N N S N N N -44.531 -67.871 32.234 1.610 1.002 0.411 C2 UHU 3 UHU C3 C3 C 0 1 N N S N N N -43.629 -67.384 31.133 1.441 -0.531 0.384 C3 UHU 4 UHU O1 O1 O 0 1 N N N N N N -42.615 -66.676 31.832 2.398 -1.124 -0.496 O1 UHU 5 UHU C4 C4 C 0 1 N N S N N N -44.565 -66.637 30.178 0.004 -0.746 -0.153 C4 UHU 6 UHU O2 O2 O 0 1 N N N N N N -44.069 -66.597 28.854 -0.506 -2.016 0.261 O2 UHU 7 UHU C5 C5 C 0 1 N N S N N N -45.870 -67.440 30.258 -0.786 0.407 0.515 C5 UHU 8 UHU C6 C6 C 0 1 N N N N N N -47.107 -66.674 29.823 -2.043 0.732 -0.294 C6 UHU 9 UHU O3 O3 O 0 1 N N N N N N -47.311 -65.436 30.493 -2.983 -0.336 -0.165 O3 UHU 10 UHU H2 H1 H 0 1 N N N N N N -45.449 -65.920 32.519 0.739 1.179 -1.446 H2 UHU 11 UHU H4 H3 H 0 1 N N N N N N -46.610 -68.718 31.986 -0.029 2.455 1.131 H4 UHU 12 UHU H5 H4 H 0 1 N N N N N N -44.188 -68.689 32.884 2.438 1.416 0.986 H5 UHU 13 UHU H7 H5 H 0 1 N N N N N N -43.200 -68.249 30.607 1.541 -0.943 1.388 H7 UHU 14 UHU H8 H6 H 0 1 N N N N N N -41.988 -66.325 31.211 2.338 -2.087 -0.552 H8 UHU 15 UHU H9 H7 H 0 1 N N N N N N -44.741 -65.621 30.563 -0.020 -0.657 -1.238 H9 UHU 16 UHU H10 H8 H 0 1 N N N N N N -44.680 -66.126 28.300 0.004 -2.770 -0.066 H10 UHU 17 UHU H11 H9 H 0 1 N N N N N N -45.768 -68.331 29.621 -1.048 0.146 1.540 H11 UHU 18 UHU H12 H10 H 0 1 N N N N N N -47.021 -66.469 28.746 -2.488 1.654 0.081 H12 UHU 19 UHU H13 H11 H 0 1 N N N N N N -47.985 -67.311 30.006 -1.777 0.858 -1.344 H13 UHU 20 UHU H14 H12 H 0 1 N N N N N N -48.101 -65.024 30.164 -3.806 -0.197 -0.653 H14 UHU 21 # 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 UHU N1 C1 SING N N 1 UHU N1 C2 SING N N 2 UHU C1 C2 SING N N 3 UHU C1 C5 SING N N 4 UHU C2 C3 SING N N 5 UHU C3 O1 SING N N 6 UHU C3 C4 SING N N 7 UHU C4 O2 SING N N 8 UHU C4 C5 SING N N 9 UHU C5 C6 SING N N 10 UHU C6 O3 SING N N 11 UHU N1 H2 SING N N 12 UHU C1 H4 SING N N 13 UHU C2 H5 SING N N 14 UHU C3 H7 SING N N 15 UHU O1 H8 SING N N 16 UHU C4 H9 SING N N 17 UHU O2 H10 SING N N 18 UHU C5 H11 SING N N 19 UHU C6 H12 SING N N 20 UHU C6 H13 SING N N 21 UHU O3 H14 SING N N 22 # 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 UHU InChI InChI 1.06 "InChI=1S/C6H11NO3/c8-1-2-3-4(7-3)6(10)5(2)9/h2-10H,1H2/t2-,3+,4+,5+,6+/m1/s1" UHU InChIKey InChI 1.06 SXRBQPPVANNBHT-URLGYRAOSA-N UHU SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1[C@H](O)[C@@H](O)[C@H]2N[C@@H]12" UHU SMILES CACTVS 3.385 "OC[CH]1[CH](O)[CH](O)[CH]2N[CH]12" UHU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@H]2[C@H](N2)[C@@H]([C@H]1O)O)O" UHU SMILES "OpenEye OEToolkits" 2.0.7 "C(C1C2C(N2)C(C1O)O)O" # _pdbx_chem_comp_identifier.comp_id UHU _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},5~{S})-4-(hydroxymethyl)-6-azabicyclo[3.1.0]hexane-2,3-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 UHU "Create component" 2023-09-05 PDBE UHU "Initial release" 2023-12-13 RCSB #