data_H53
# 
_chem_comp.id                                    H53 
_chem_comp.name                                  2-(2,5-DIHYDROXYPHENYL)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-23 
_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                        272.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H53 
_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        2FET 
_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 
H53 O5   O5   O 0 1 N N N 33.136 21.485 28.229 0.712  1.063  0.072  O5   H53 1  
H53 C5   C5   C 0 1 N N R 32.175 20.835 27.362 2.093  0.956  0.413  C5   H53 2  
H53 C4   C4   C 0 1 N N S 32.564 21.003 25.857 2.772  -0.070 -0.498 C4   H53 3  
H53 C3   C3   C 0 1 N N R 32.684 22.505 25.507 2.113  -1.438 -0.288 C3   H53 4  
H53 C2   C2   C 0 1 N N R 33.769 23.122 26.441 0.601  -1.288 -0.490 C2   H53 5  
H53 C1   C1   C 0 1 N N S 33.287 22.910 27.927 0.085  -0.170 0.419  C1   H53 6  
H53 C7   C7   C 0 1 Y N N 34.275 23.472 28.970 -1.407 -0.037 0.251  C7   H53 7  
H53 C12  C12  C 0 1 Y N N 33.753 24.210 30.072 -2.261 -0.856 0.975  C12  H53 8  
H53 O12  O12  O 0 1 N N N 32.369 24.402 30.157 -1.753 -1.774 1.840  O12  H53 9  
H53 C11  C11  C 0 1 Y N N 34.640 24.734 31.066 -3.635 -0.730 0.824  C11  H53 10 
H53 C10  C10  C 0 1 Y N N 36.041 24.514 30.947 -4.151 0.202  -0.055 C10  H53 11 
H53 C9   C9   C 0 1 Y N N 36.568 23.777 29.846 -3.296 1.017  -0.783 C9   H53 12 
H53 O9   O9   O 0 1 N N N 37.946 23.572 29.751 -3.804 1.934  -1.648 O9   H53 13 
H53 C8   C8   C 0 1 Y N N 35.679 23.259 28.861 -1.923 0.895  -0.628 C8   H53 14 
H53 O2   O2   O 0 1 N N N 33.895 24.516 26.116 -0.052 -2.514 -0.156 O2   H53 15 
H53 O3   O3   O 0 1 N N N 33.060 22.646 24.126 2.632  -2.374 -1.234 O3   H53 16 
H53 O4   O4   O 0 1 N N N 31.558 20.387 25.031 4.161  -0.153 -0.171 O4   H53 17 
H53 C6   C6   C 0 1 N N N 32.074 19.333 27.788 2.768  2.318  0.237  C6   H53 18 
H53 O6   O6   O 0 1 N N N 33.201 18.597 27.265 2.216  3.247  1.171  O6   H53 19 
H53 H5   H5   H 0 1 N N N 31.187 21.306 27.469 2.186  0.637  1.451  H5   H53 20 
H53 H4   H4   H 0 1 N N N 33.534 20.517 25.676 2.660  0.234  -1.539 H4   H53 21 
H53 H3   H3   H 0 1 N N N 31.726 23.025 25.654 2.314  -1.790 0.724  H3   H53 22 
H53 H2   H2   H 0 1 N N N 34.754 22.648 26.315 0.394  -1.036 -1.530 H2   H53 23 
H53 H1   H1   H 0 1 N N N 32.330 23.448 27.995 0.312  -0.412 1.457  H1   H53 24 
H53 HO12 HO12 H 0 0 N N N 32.110 24.445 31.070 -1.632 -2.592 1.339  HO12 H53 25 
H53 H11  H11  H 0 1 N N N 34.248 25.294 31.902 -4.300 -1.365 1.391  H11  H53 26 
H53 H10  H10  H 0 1 N N N 36.711 24.909 31.697 -5.220 0.296  -0.176 H10  H53 27 
H53 HO9  HO9  H 0 1 N N N 38.197 23.525 28.836 -3.887 1.494  -2.505 HO9  H53 28 
H53 H8   H8   H 0 1 N N N 36.073 22.700 28.025 -1.258 1.530  -1.194 H8   H53 29 
H53 HO2  HO2  H 0 1 N N N 33.923 25.027 26.916 0.302  -3.190 -0.751 HO2  H53 30 
H53 HO3  HO3  H 0 1 N N N 32.279 22.677 23.586 3.583  -2.437 -1.072 HO3  H53 31 
H53 HO4  HO4  H 0 1 N N N 30.768 20.251 25.541 4.547  -0.814 -0.762 HO4  H53 32 
H53 H61  1H6  H 0 1 N N N 31.144 18.904 27.387 2.599  2.679  -0.778 H61  H53 33 
H53 H62  2H6  H 0 1 N N N 32.073 19.265 28.886 3.839  2.218  0.414  H62  H53 34 
H53 HO6  HO6  H 0 1 N N N 33.072 18.435 26.338 2.667  4.090  1.027  HO6  H53 35 
# 
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 
H53 O5  C5   SING N N 1  
H53 O5  C1   SING N N 2  
H53 C5  C4   SING N N 3  
H53 C5  C6   SING N N 4  
H53 C5  H5   SING N N 5  
H53 C4  C3   SING N N 6  
H53 C4  O4   SING N N 7  
H53 C4  H4   SING N N 8  
H53 C3  C2   SING N N 9  
H53 C3  O3   SING N N 10 
H53 C3  H3   SING N N 11 
H53 C2  C1   SING N N 12 
H53 C2  O2   SING N N 13 
H53 C2  H2   SING N N 14 
H53 C1  C7   SING N N 15 
H53 C1  H1   SING N N 16 
H53 C7  C12  SING Y N 17 
H53 C7  C8   DOUB Y N 18 
H53 C12 O12  SING N N 19 
H53 C12 C11  DOUB Y N 20 
H53 O12 HO12 SING N N 21 
H53 C11 C10  SING Y N 22 
H53 C11 H11  SING N N 23 
H53 C10 C9   DOUB Y N 24 
H53 C10 H10  SING N N 25 
H53 C9  O9   SING N N 26 
H53 C9  C8   SING Y N 27 
H53 O9  HO9  SING N N 28 
H53 C8  H8   SING N N 29 
H53 O2  HO2  SING N N 30 
H53 O3  HO3  SING N N 31 
H53 O4  HO4  SING N N 32 
H53 C6  O6   SING N N 33 
H53 C6  H61  SING N N 34 
H53 C6  H62  SING N N 35 
H53 O6  HO6  SING N N 36 
# 
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 
H53 SMILES           ACDLabs              10.04 OC1C(O)C(O)C(OC1CO)c2cc(O)ccc2O                                                                               
H53 InChI            InChI                1.02b InChI=1/C12H16O7/c13-4-8-9(16)10(17)11(18)12(19-8)6-3-5(14)1-2-7(6)15/h1-3,8-18H,4H2/t8-,9-,10+,11-,12+/m1/s1 
H53 InChIKey         InChI                1.02b QRWWXASRKFWQRP-ZIQFBCGOBJ                                                                                     
H53 SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(O)ccc2O                                                         
H53 SMILES           CACTVS               3.341 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2cc(O)ccc2O                                                                
H53 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O                                                     
H53 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1O)C2C(C(C(C(O2)CO)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 
H53 "SYSTEMATIC NAME" ACDLabs              10.04 (1S)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-D-glucitol                         
H53 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4R,5S,6R)-2-(2,5-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
