data_FA6
# 
_chem_comp.id                                    FA6 
_chem_comp.name                                  "3-HYDROXYIMINO QUINIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-06-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        205.165 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FA6 
_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        1H0S 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
FA6 O2   O2   O 0 1 N N N 29.415 68.071 20.351 -2.950 -0.900 -1.011 O2   FA6 1  
FA6 C7   C7   C 0 1 N N N 29.991 69.178 20.165 -2.532 -0.109 -0.199 C7   FA6 2  
FA6 O1   O1   O 0 1 N N N 31.243 69.312 20.267 -3.370 0.768  0.376  O1   FA6 3  
FA6 C1   C1   C 0 1 N N S 29.160 70.390 19.858 -1.071 -0.107 0.169  C1   FA6 4  
FA6 O3   O3   O 0 1 N N N 27.841 70.317 20.418 -0.928 0.221  1.552  O3   FA6 5  
FA6 C2   C2   C 0 1 N N N 28.932 70.424 18.355 -0.332 0.932  -0.681 C2   FA6 6  
FA6 C3   C3   C 0 1 N N N 28.272 71.734 17.952 1.149  0.825  -0.392 C3   FA6 7  
FA6 N1   N1   N 0 1 N N N 27.385 71.689 16.955 1.834  1.860  -0.081 N1   FA6 8  
FA6 O6   O6   O 0 1 N N N 27.063 70.430 16.372 1.206  3.127  -0.003 O6   FA6 9  
FA6 C4   C4   C 0 1 N N R 28.597 72.981 18.520 1.801  -0.537 -0.486 C4   FA6 10 
FA6 O4   O4   O 0 1 N N N 27.906 74.117 18.116 3.138  -0.467 0.014  O4   FA6 11 
FA6 C5   C5   C 0 1 N N R 29.194 72.996 19.760 0.984  -1.523 0.362  C5   FA6 12 
FA6 O5   O5   O 0 1 N N N 29.577 74.168 20.378 1.507  -2.842 0.193  O5   FA6 13 
FA6 C6   C6   C 0 1 N N N 29.830 71.704 20.215 -0.477 -1.492 -0.092 C6   FA6 14 
FA6 H1   H1   H 0 1 N N N 31.677 70.146 20.127 -4.308 0.767  0.140  H1   FA6 15 
FA6 H3   H3   H 0 1 N N N 27.315 71.084 20.224 -1.313 1.100  1.673  H3   FA6 16 
FA6 H2C1 1H2C H 0 0 N N N 28.352 69.540 18.002 -0.683 1.932  -0.425 H2C1 FA6 17 
FA6 H2C2 2H2C H 0 0 N N N 29.874 70.240 17.787 -0.514 0.737  -1.738 H2C2 FA6 18 
FA6 H6   H6   H 0 1 N N N 26.432 70.398 15.663 1.891  3.764  0.243  H6   FA6 19 
FA6 H4C  H4C  H 0 1 N N N 29.498 73.156 17.887 1.816  -0.871 -1.524 H4C  FA6 20 
FA6 H4   H4   H 0 1 N N N 28.125 74.958 18.499 3.613  0.162  -0.546 H4   FA6 21 
FA6 H5C  H5C  H 0 1 N N N 28.228 73.057 20.313 1.044  -1.240 1.413  H5C  FA6 22 
FA6 H5   H5   H 0 1 N N N 29.177 74.981 20.092 2.427  -2.818 0.490  H5   FA6 23 
FA6 H6C1 1H6C H 0 0 N N N 30.886 71.678 19.858 -1.045 -2.239 0.462  H6C1 FA6 24 
FA6 H6C2 2H6C H 0 0 N N N 29.976 71.745 21.320 -0.530 -1.714 -1.157 H6C2 FA6 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 
FA6 O2 C7   DOUB N N 1  
FA6 C7 O1   SING N N 2  
FA6 C7 C1   SING N N 3  
FA6 O1 H1   SING N N 4  
FA6 C1 O3   SING N N 5  
FA6 C1 C2   SING N N 6  
FA6 C1 C6   SING N N 7  
FA6 O3 H3   SING N N 8  
FA6 C2 C3   SING N N 9  
FA6 C2 H2C1 SING N N 10 
FA6 C2 H2C2 SING N N 11 
FA6 C3 N1   DOUB N E 12 
FA6 C3 C4   SING N N 13 
FA6 N1 O6   SING N N 14 
FA6 O6 H6   SING N N 15 
FA6 C4 O4   SING N N 16 
FA6 C4 C5   SING N N 17 
FA6 C4 H4C  SING N N 18 
FA6 O4 H4   SING N N 19 
FA6 C5 O5   SING N N 20 
FA6 C5 C6   SING N N 21 
FA6 C5 H5C  SING N N 22 
FA6 O5 H5   SING N N 23 
FA6 C6 H6C1 SING N N 24 
FA6 C6 H6C2 SING N N 25 
# 
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 
FA6 SMILES           ACDLabs              10.04 O=C(O)C1(O)CC(=N\O)/C(O)C(O)C1                                                                                     
FA6 InChI            InChI                1.02b InChI=1/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h4-5,9-10,13-14H,1-2H2,(H,11,12)/b8-3+/t4-,5-,7+/m1/s1/f/h11H 
FA6 InChIKey         InChI                1.02b WASIBXJFRXJWAR-IAHZESMYDA                                                                                          
FA6 SMILES_CANONICAL CACTVS               3.341 O\N=C1/C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O                                                                          
FA6 SMILES           CACTVS               3.341 ON=C1C[C](O)(C[CH](O)[CH]1O)C(O)=O                                                                                 
FA6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H](/C(=N/O)/C[C@]1(C(=O)O)O)O)O                                                                        
FA6 SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(=NO)CC1(C(=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 
FA6 "SYSTEMATIC NAME" ACDLabs              10.04 "(1S,3R,4R,5E)-1,3,4-trihydroxy-5-(hydroxyimino)cyclohexanecarboxylic acid"   
FA6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,3R,4R,5E)-1,3,4-trihydroxy-5-hydroxyimino-cyclohexane-1-carboxylic acid" 
# 
