data_2Q2
# 
_chem_comp.id                                    2Q2 
_chem_comp.name                                  "L-galactonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             ATOMS 
_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                     2014-01-02 
_chem_comp.pdbx_modified_date                    2014-01-17 
_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                     2Q2 
_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        4O8M 
_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 
2Q2 OAA OAA O 0 1 N N N 37.722 108.188 48.262 -3.701 -0.179 -0.678 OAA 2Q2 1  
2Q2 CAI CAI C 0 1 N N N 38.379 109.170 48.624 -2.902 0.234  0.129  CAI 2Q2 2  
2Q2 OAC OAC O 0 1 N N N 38.970 109.311 49.716 -3.139 1.384  0.780  OAC 2Q2 3  
2Q2 CAK CAK C 0 1 N N S 38.432 110.350 47.633 -1.642 -0.544 0.409  CAK 2Q2 4  
2Q2 OAE OAE O 0 1 N N N 38.928 111.493 48.331 -1.676 -1.780 -0.308 OAE 2Q2 5  
2Q2 CAM CAM C 0 1 N N R 39.363 109.992 46.445 -0.428 0.272  -0.039 CAM 2Q2 6  
2Q2 OAG OAG O 0 1 N N N 40.711 109.925 46.929 -0.579 0.636  -1.412 OAG 2Q2 7  
2Q2 CAL CAL C 0 1 N N R 39.272 111.078 45.364 0.841  -0.567 0.130  CAL 2Q2 8  
2Q2 OAF OAF O 0 1 N N N 37.936 111.137 44.852 0.992  -0.931 1.503  OAF 2Q2 9  
2Q2 CAJ CAJ C 0 1 N N S 40.315 110.776 44.277 2.055  0.250  -0.318 CAJ 2Q2 10 
2Q2 OAD OAD O 0 1 N N N 40.151 109.417 43.772 2.089  1.485  0.399  OAD 2Q2 11 
2Q2 CAH CAH C 0 1 N N N 40.166 111.785 43.102 3.334  -0.541 -0.034 CAH 2Q2 12 
2Q2 OAB OAB O 0 1 N N N 41.364 111.652 42.312 4.458  0.169  -0.557 OAB 2Q2 13 
2Q2 H1  H1  H 0 1 N N N 38.842 108.535 50.249 -3.962 1.846  0.570  H1  2Q2 14 
2Q2 H2  H2  H 0 1 N N N 37.419 110.541 47.248 -1.570 -0.746 1.478  H2  2Q2 15 
2Q2 H3  H3  H 0 1 N N N 38.348 111.699 49.054 -1.740 -1.676 -1.268 H3  2Q2 16 
2Q2 H4  H4  H 0 1 N N N 39.052 109.026 46.020 -0.351 1.173  0.570  H4  2Q2 17 
2Q2 H5  H5  H 0 1 N N N 40.774 109.254 47.599 -0.654 -0.118 -2.013 H5  2Q2 18 
2Q2 H6  H6  H 0 1 N N N 39.530 112.042 45.826 0.764  -1.468 -0.479 H6  2Q2 19 
2Q2 H7  H7  H 0 1 N N N 37.333 111.326 45.561 1.066  -0.177 2.104  H7  2Q2 20 
2Q2 H8  H8  H 0 1 N N N 41.319 110.892 44.710 1.982  0.452  -1.387 H8  2Q2 21 
2Q2 H9  H9  H 0 1 N N N 40.242 108.799 44.488 2.153  1.381  1.358  H9  2Q2 22 
2Q2 H10 H10 H 0 1 N N N 40.074 112.811 43.488 3.452  -0.666 1.042  H10 2Q2 23 
2Q2 H11 H11 H 0 1 N N N 39.280 111.540 42.498 3.269  -1.520 -0.509 H11 2Q2 24 
2Q2 H12 H12 H 0 1 N N N 41.326 112.250 41.575 5.305  -0.275 -0.413 H12 2Q2 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 
2Q2 OAB CAH SING N N 1  
2Q2 CAH CAJ SING N N 2  
2Q2 OAD CAJ SING N N 3  
2Q2 CAJ CAL SING N N 4  
2Q2 OAF CAL SING N N 5  
2Q2 CAL CAM SING N N 6  
2Q2 CAM OAG SING N N 7  
2Q2 CAM CAK SING N N 8  
2Q2 CAK OAE SING N N 9  
2Q2 CAK CAI SING N N 10 
2Q2 OAA CAI DOUB N N 11 
2Q2 CAI OAC SING N N 12 
2Q2 OAC H1  SING N N 13 
2Q2 CAK H2  SING N N 14 
2Q2 OAE H3  SING N N 15 
2Q2 CAM H4  SING N N 16 
2Q2 OAG H5  SING N N 17 
2Q2 CAL H6  SING N N 18 
2Q2 OAF H7  SING N N 19 
2Q2 CAJ H8  SING N N 20 
2Q2 OAD H9  SING N N 21 
2Q2 CAH H10 SING N N 22 
2Q2 CAH H11 SING N N 23 
2Q2 OAB 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 
2Q2 SMILES           ACDLabs              12.01 "O=C(O)C(O)C(O)C(O)C(O)CO"                                                                    
2Q2 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" 
2Q2 InChIKey         InChI                1.03  RGHNJXZEOKUKBD-RSJOWCBRSA-N                                                                   
2Q2 SMILES_CANONICAL CACTVS               3.385 "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O"                                                  
2Q2 SMILES           CACTVS               3.385 "OC[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O"                                                        
2Q2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O)O"                                                
2Q2 SMILES           "OpenEye OEToolkits" 1.7.6 "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 
2Q2 "SYSTEMATIC NAME" ACDLabs              12.01 "L-galactonic acid"                                       
2Q2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3R,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 
2Q2 "Create component" 2014-01-02 RCSB 
2Q2 "Initial release"  2014-01-22 RCSB 
# 
