data_YTB # _chem_comp.id YTB _chem_comp.name "(1R,2R,3S,4R,5R)-5-aminocyclopentane-1,2,3,4-tetrol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H11 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-25 _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 149.145 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YTB _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 3DX3 _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 YTB O6 O6 O 0 1 N N N 29.490 66.108 7.004 -2.002 1.552 0.580 O6 YTB 1 YTB C5 C5 C 0 1 N N R 30.879 66.011 7.361 -1.205 0.677 -0.220 C5 YTB 2 YTB C4 C4 C 0 1 N N S 31.616 67.273 6.975 0.246 1.196 -0.287 C4 YTB 3 YTB O4 O4 O 0 1 N N N 31.671 67.546 5.568 0.821 0.913 -1.564 O4 YTB 4 YTB C3 C3 C 0 1 N N R 32.977 67.072 7.637 0.983 0.410 0.825 C3 YTB 5 YTB O3 O3 O 0 1 N N N 33.727 66.102 6.888 2.386 0.349 0.558 O3 YTB 6 YTB C1 C1 C 0 1 N N R 31.159 65.973 8.856 -1.142 -0.718 0.426 C1 YTB 7 YTB N1 N1 N 0 1 N N N 31.003 64.633 9.425 -1.664 -1.728 -0.505 N1 YTB 8 YTB C2 C2 C 0 1 N N R 32.594 66.488 9.013 0.344 -0.998 0.729 C2 YTB 9 YTB O2 O2 O 0 1 N N N 33.496 65.458 9.472 0.940 -1.746 -0.333 O2 YTB 10 YTB HO6 HO6 H 0 1 N N N 28.961 66.129 7.793 -2.080 2.448 0.225 HO6 YTB 11 YTB H5 H5 H 0 1 N N N 31.190 65.085 6.856 -1.623 0.605 -1.224 H5 YTB 12 YTB H4 H4 H 0 1 N N N 31.098 68.181 7.317 0.278 2.267 -0.083 H4 YTB 13 YTB HO4 HO4 H 0 1 N N N 31.683 68.485 5.427 1.733 1.218 -1.662 HO4 YTB 14 YTB H3 H3 H 0 1 N N N 33.588 67.984 7.700 0.794 0.854 1.803 H3 YTB 15 YTB HO3 HO3 H 0 1 N N N 33.893 66.435 6.014 2.818 1.213 0.527 HO3 YTB 16 YTB H1 H1 H 0 1 N N N 30.436 66.593 9.406 -1.720 -0.728 1.350 H1 YTB 17 YTB HN1 HN1 H 0 1 N N N 30.967 63.959 8.687 -1.630 -2.649 -0.095 HN1 YTB 18 YTB HN1A HN1A H 0 0 N N N 31.779 64.432 10.022 -2.601 -1.498 -0.800 HN1A YTB 19 YTB H2 H2 H 0 1 N N N 32.667 67.261 9.792 0.447 -1.528 1.676 H2 YTB 20 YTB HO2 HO2 H 0 1 N N N 33.694 64.867 8.755 1.888 -1.900 -0.222 HO2 YTB 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 YTB O6 C5 SING N N 1 YTB O6 HO6 SING N N 2 YTB C4 C5 SING N N 3 YTB C5 C1 SING N N 4 YTB C5 H5 SING N N 5 YTB O4 C4 SING N N 6 YTB C4 C3 SING N N 7 YTB C4 H4 SING N N 8 YTB O4 HO4 SING N N 9 YTB O3 C3 SING N N 10 YTB C3 C2 SING N N 11 YTB C3 H3 SING N N 12 YTB O3 HO3 SING N N 13 YTB C1 C2 SING N N 14 YTB C1 N1 SING N N 15 YTB C1 H1 SING N N 16 YTB N1 HN1 SING N N 17 YTB N1 HN1A SING N N 18 YTB C2 O2 SING N N 19 YTB C2 H2 SING N N 20 YTB O2 HO2 SING N N 21 # 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 YTB SMILES ACDLabs 10.04 "OC1C(N)C(O)C(O)C1O" YTB SMILES_CANONICAL CACTVS 3.341 "N[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O" YTB SMILES CACTVS 3.341 "N[CH]1[CH](O)[CH](O)[CH](O)[CH]1O" YTB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1([C@H]([C@@H]([C@@H]([C@@H]1O)O)O)O)N" YTB SMILES "OpenEye OEToolkits" 1.5.0 "C1(C(C(C(C1O)O)O)O)N" YTB InChI InChI 1.03 "InChI=1S/C5H11NO4/c6-1-2(7)4(9)5(10)3(1)8/h1-5,7-10H,6H2/t1-,2-,3-,4+,5-/m1/s1" YTB InChIKey InChI 1.03 LZCRRHQKPAEPKL-PTSYSAGVSA-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 YTB "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2R,3S,4R,5R)-5-aminocyclopentane-1,2,3,4-tetrol" YTB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2S,3R,4R)-5-aminocyclopentane-1,2,3,4-tetrol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YTB "Create component" 2008-07-25 RCSB YTB "Modify descriptor" 2011-06-04 RCSB #