data_FA1
# 
_chem_comp.id                                    FA1 
_chem_comp.name                                  "2,3 -ANHYDRO-QUINIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-01-22 
_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                        174.151 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FA1 
_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        1GU1 
_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 
FA1 C2   C2   C 0 1 N N N 28.630 50.978 58.637 1.024  0.359  0.019  C2   FA1 1  
FA1 C3   C3   C 0 1 N N R 27.886 49.745 58.561 0.816  -0.102 1.467  C3   FA1 2  
FA1 O3   O3   O 0 1 N N N 28.497 48.803 57.752 1.852  0.429  2.295  O3   FA1 3  
FA1 C4   C4   C 0 1 N N R 27.774 49.179 59.843 -0.542 0.406  1.952  C4   FA1 4  
FA1 O4   O4   O 0 1 N N N 26.896 48.119 59.903 -0.868 -0.210 3.199  O4   FA1 5  
FA1 C5   C5   C 0 1 N N N 27.417 50.134 60.848 -1.605 0.080  0.942  C5   FA1 6  
FA1 C6   C6   C 0 1 N N N 27.528 51.548 60.629 -1.365 -0.252 -0.284 C6   FA1 7  
FA1 C    C    C 0 1 N N N 28.844 53.151 59.644 0.019  0.255  -2.243 C    FA1 8  
FA1 O1   O1   O 0 1 N N N 30.084 53.261 59.197 -0.283 1.554  -2.395 O1   FA1 9  
FA1 O30  O30  O 0 1 N N N 26.964 52.505 58.685 0.372  -1.743 -0.971 O30  FA1 10 
FA1 O2   O2   O 0 1 N N N 28.437 54.204 60.305 0.299  -0.415 -3.208 O2   FA1 11 
FA1 C1   C1   C 0 1 N N R 28.027 52.002 59.401 0.012  -0.364 -0.870 C1   FA1 12 
FA1 H2C1 1H2C H 0 0 N N N 29.662 50.780 59.010 0.866  1.436  -0.047 H2C1 FA1 13 
FA1 H2C2 2H2C H 0 0 N N N 28.859 51.350 57.611 2.036  0.114  -0.301 H2C2 FA1 14 
FA1 H3   H3   H 0 1 N N N 26.865 49.958 58.166 0.836  -1.191 1.510  H3   FA1 15 
FA1 HB   HB   H 0 1 N N N 28.007 47.991 57.702 1.678  0.119  3.194  HB   FA1 16 
FA1 H4   H4   H 0 1 N N N 28.781 48.783 60.113 -0.490 1.486  2.086  H4   FA1 17 
FA1 HA   HA   H 0 1 N N N 27.133 47.485 59.236 -1.724 0.148  3.473  HA   FA1 18 
FA1 H5   H5   H 0 1 N N N 27.045 49.772 61.821 -2.636 0.124  1.262  H5   FA1 19 
FA1 H6   H6   H 0 1 N N N 27.226 52.264 61.412 -2.207 -0.461 -0.927 H6   FA1 20 
FA1 H1   H1   H 0 1 N N N 30.626 54.024 59.358 -0.278 1.952  -3.276 H1   FA1 21 
FA1 H30  H30  H 0 1 N N N 27.302 52.813 57.852 -0.288 -2.164 -1.539 H30  FA1 22 
# 
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 
FA1 C2  C3   SING N N 1  
FA1 C2  C1   SING N N 2  
FA1 C2  H2C1 SING N N 3  
FA1 C2  H2C2 SING N N 4  
FA1 C3  O3   SING N N 5  
FA1 C3  C4   SING N N 6  
FA1 C3  H3   SING N N 7  
FA1 O3  HB   SING N N 8  
FA1 C4  O4   SING N N 9  
FA1 C4  C5   SING N N 10 
FA1 C4  H4   SING N N 11 
FA1 O4  HA   SING N N 12 
FA1 C5  C6   DOUB N N 13 
FA1 C5  H5   SING N N 14 
FA1 C6  C1   SING N N 15 
FA1 C6  H6   SING N N 16 
FA1 C   O1   SING N N 17 
FA1 C   O2   DOUB N N 18 
FA1 C   C1   SING N N 19 
FA1 O1  H1   SING N N 20 
FA1 O30 C1   SING N N 21 
FA1 O30 H30  SING N N 22 
# 
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 
FA1 SMILES           ACDLabs              10.04 O=C(O)C1(O)C=CC(O)C(O)C1                                                                            
FA1 InChI            InChI                1.02b InChI=1/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1/f/h10H 
FA1 InChIKey         InChI                1.02b VTEDVYGIJPLVFF-KVYJHOBNDJ                                                                           
FA1 SMILES_CANONICAL CACTVS               3.341 O[C@@H]1C[C@@](O)(C=C[C@H]1O)C(O)=O                                                                 
FA1 SMILES           CACTVS               3.341 O[CH]1C[C](O)(C=C[CH]1O)C(O)=O                                                                      
FA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H](C=C[C@]1(C(=O)O)O)O)O                                                                
FA1 SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C=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 
FA1 "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,4R,5R)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid" 
FA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,4R,5R)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid" 
# 
