data_2UF
# 
_chem_comp.id                                    2UF 
_chem_comp.name                                  L-gulonate 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-05-07 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        196.155 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2UF 
_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        4PBQ 
_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 
2UF O6A O1  O 0 1 N N N 11.046 4.417  29.325 -3.746 -0.392 -0.759 O6A 2UF 1  
2UF C6  C1  C 0 1 N N N 10.587 3.267  29.354 -2.906 0.163  -0.091 C6  2UF 2  
2UF O6B O2  O 0 1 N N N 9.699  2.863  30.120 -3.089 1.434  0.298  O6B 2UF 3  
2UF C5  C2  C 0 1 N N S 11.219 2.245  28.386 -1.655 -0.575 0.310  C5  2UF 4  
2UF O5  O3  O 0 1 N N N 11.103 0.959  28.955 -1.747 -1.936 -0.115 O5  2UF 5  
2UF C4  C3  C 0 1 N N S 10.509 2.274  27.014 -0.441 0.084  -0.348 C4  2UF 6  
2UF O4  O4  O 0 1 N N N 10.732 3.543  26.378 -0.349 1.445  0.078  O4  2UF 7  
2UF C3  C4  C 0 1 N N R 11.028 1.118  26.132 0.830  -0.665 0.060  C3  2UF 8  
2UF O3  O5  O 0 1 N N N 12.495 1.066  26.074 0.914  -0.720 1.485  O3  2UF 9  
2UF C2  C5  C 0 1 N N S 10.487 1.221  24.696 2.053  0.066  -0.496 C2  2UF 10 
2UF O2  O6  O 0 1 N N N 10.744 -0.046 24.122 2.031  1.428  -0.064 O2  2UF 11 
2UF C1  C6  C 0 1 N N N 8.943  1.442  24.669 3.327  -0.610 0.014  C1  2UF 12 
2UF O1  O7  O 0 1 N N N 8.519  1.359  23.299 4.467  -0.002 -0.596 O1  2UF 13 
2UF H1  H1  H 0 1 N N N 9.421  3.574  30.686 -3.909 1.864  0.020  H1  2UF 14 
2UF H2  H2  H 0 1 N N N 12.277 2.507  28.240 -1.544 -0.540 1.394  H2  2UF 15 
2UF H3  H3  H 0 1 N N N 11.540 0.945  29.798 -1.847 -2.043 -1.071 H3  2UF 16 
2UF H4  H4  H 0 1 N N N 9.432  2.126  27.179 -0.552 0.049  -1.432 H4  2UF 17 
2UF H5  H5  H 0 1 N N N 10.406 4.239  26.936 -0.248 1.552  1.034  H5  2UF 18 
2UF H6  H6  H 0 1 N N N 10.659 0.176  26.564 0.799  -1.678 -0.342 H6  2UF 19 
2UF H7  H7  H 0 1 N N N 12.845 1.002  26.955 0.945  0.148  1.911  H7  2UF 20 
2UF H8  H8  H 0 1 N N N 10.993 2.033  24.154 2.034  0.031  -1.585 H8  2UF 21 
2UF H9  H9  H 0 1 N N N 11.680 -0.211 24.124 2.046  1.536  0.897  H9  2UF 22 
2UF H10 H10 H 0 1 N N N 8.698  2.433  25.079 3.390  -0.497 1.096  H10 2UF 23 
2UF H11 H11 H 0 1 N N N 8.442  0.665  25.265 3.302  -1.670 -0.239 H11 2UF 24 
2UF H12 H12 H 0 1 N N N 7.579  1.490  23.249 5.312  -0.382 -0.318 H12 2UF 25 
# 
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 
2UF O1  C1  SING N N 1  
2UF O2  C2  SING N N 2  
2UF C1  C2  SING N N 3  
2UF C2  C3  SING N N 4  
2UF O3  C3  SING N N 5  
2UF C3  C4  SING N N 6  
2UF O4  C4  SING N N 7  
2UF C4  C5  SING N N 8  
2UF C5  O5  SING N N 9  
2UF C5  C6  SING N N 10 
2UF O6A C6  DOUB N N 11 
2UF C6  O6B SING N N 12 
2UF O6B H1  SING N N 13 
2UF C5  H2  SING N N 14 
2UF O5  H3  SING N N 15 
2UF C4  H4  SING N N 16 
2UF O4  H5  SING N N 17 
2UF C3  H6  SING N N 18 
2UF O3  H7  SING N N 19 
2UF C2  H8  SING N N 20 
2UF O2  H9  SING N N 21 
2UF C1  H10 SING N N 22 
2UF C1  H11 SING N N 23 
2UF O1  H12 SING N N 24 
# 
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 
2UF SMILES           ACDLabs              12.01 "O=C(O)C(O)C(O)C(O)C(O)CO"                                                                    
2UF InChI            InChI                1.03  "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1" 
2UF InChIKey         InChI                1.03  RGHNJXZEOKUKBD-QTBDOELSSA-N                                                                   
2UF SMILES_CANONICAL CACTVS               3.385 "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O"                                                   
2UF SMILES           CACTVS               3.385 "OC[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O"                                                        
2UF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O"                                               
2UF SMILES           "OpenEye OEToolkits" 1.9.2 "C(C(C(C(C(C(=O)O)O)O)O)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 
2UF "SYSTEMATIC NAME" ACDLabs              12.01 "L-gulonic acid"                                          
2UF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S,3S,4R,5S)-2,3,4,5,6-pentakis(oxidanyl)hexanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2UF "Create component"  2014-05-07 RCSB 
2UF "Initial release"   2014-05-14 RCSB 
2UF "Modify descriptor" 2014-09-05 RCSB 
# 
