data_1AB # _chem_comp.id 1AB _chem_comp.name 1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL _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 2006-03-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 1AB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2G9Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 1AB O4 O4 O 0 1 N N N 31.145 20.955 25.489 -0.647 2.079 -0.563 O4 1AB 1 1AB C4 C4 C 0 1 N N R 32.508 21.343 25.738 -0.496 0.855 0.159 C4 1AB 2 1AB C3 C3 C 0 1 N N R 32.770 22.776 25.279 -1.678 -0.093 -0.139 C3 1AB 3 1AB O3 O3 O 0 1 N N N 33.152 22.792 23.918 -2.355 -0.442 1.070 O3 1AB 4 1AB C2 C2 C 0 1 N N N 33.950 23.226 26.161 -1.039 -1.344 -0.777 C2 1AB 5 1AB N1 N1 N 0 1 N N N 34.093 22.165 27.197 0.364 -1.339 -0.286 N1 1AB 6 1AB C5 C5 C 0 1 N N R 32.766 21.511 27.246 0.757 0.093 -0.321 C5 1AB 7 1AB C6 C6 C 0 1 N N N 32.811 20.194 28.039 1.932 0.346 0.626 C6 1AB 8 1AB O6 O6 O 0 1 N N N 33.758 19.294 27.442 3.100 -0.304 0.121 O6 1AB 9 1AB HO4 HO4 H 0 1 N N N 30.684 20.869 26.315 -1.467 2.487 -0.254 HO4 1AB 10 1AB H4 H4 H 0 1 N N N 33.111 20.572 25.236 -0.430 1.054 1.229 H4 1AB 11 1AB H3 H3 H 0 1 N N N 31.886 23.425 25.371 -2.371 0.377 -0.838 H3 1AB 12 1AB HO3 HO3 H 0 1 N N N 32.375 22.796 23.371 -3.053 -1.068 0.829 HO3 1AB 13 1AB H21 1H2 H 0 1 N N N 33.771 24.214 26.610 -1.061 -1.271 -1.864 H21 1AB 14 1AB H22 2H2 H 0 1 N N N 34.871 23.320 25.566 -1.554 -2.246 -0.445 H22 1AB 15 1AB HN1 HN1 H 0 1 N N N 34.808 21.512 26.948 0.918 -1.810 -0.986 HN1 1AB 16 1AB H5 H5 H 0 1 N N N 31.970 22.061 27.768 1.018 0.391 -1.337 H5 1AB 17 1AB H61 1H6 H 0 1 N N N 31.814 19.730 28.027 1.694 -0.048 1.614 H61 1AB 18 1AB H62 2H6 H 0 1 N N N 33.113 20.404 29.076 2.116 1.418 0.698 H62 1AB 19 1AB HO6 HO6 H 0 1 N N N 33.490 19.095 26.553 3.815 -0.120 0.746 HO6 1AB 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 1AB O4 C4 SING N N 1 1AB O4 HO4 SING N N 2 1AB C4 C3 SING N N 3 1AB C4 C5 SING N N 4 1AB C4 H4 SING N N 5 1AB C3 O3 SING N N 6 1AB C3 C2 SING N N 7 1AB C3 H3 SING N N 8 1AB O3 HO3 SING N N 9 1AB C2 N1 SING N N 10 1AB C2 H21 SING N N 11 1AB C2 H22 SING N N 12 1AB N1 C5 SING N N 13 1AB N1 HN1 SING N N 14 1AB C5 C6 SING N N 15 1AB C5 H5 SING N N 16 1AB C6 O6 SING N N 17 1AB C6 H61 SING N N 18 1AB C6 H62 SING N N 19 1AB O6 HO6 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 1AB SMILES ACDLabs 10.04 "OCC1NCC(O)C1O" 1AB SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1NC[C@@H](O)[C@@H]1O" 1AB SMILES CACTVS 3.341 "OC[CH]1NC[CH](O)[CH]1O" 1AB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@@H]([C@H](N1)CO)O)O" 1AB SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(N1)CO)O)O" 1AB 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" 1AB InChIKey InChI 1.03 OQEBIHBLFRADNM-UOWFLXDJSA-N # 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 1AB "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol" 1AB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,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 1AB "Create component" 2006-03-29 RCSB 1AB "Modify descriptor" 2011-06-04 RCSB #