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 
# 
