data_ARW
# 
_chem_comp.id                                    ARW 
_chem_comp.name                                  "METHYL BETA-D-ARABINOPYRANOSIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-04-12 
_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                        164.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ARW 
_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        2BOJ 
_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 
ARW C1   C1   C 0 1 N N R 22.452 22.430 30.097 0.022  -0.334 1.063  C1   ARW 1  
ARW C2   C2   C 0 1 N N S 21.708 23.171 28.983 -1.223 -0.046 0.223  C2   ARW 2  
ARW C3   C3   C 0 1 N N R 20.780 22.186 28.266 -0.890 -0.271 -1.256 C3   ARW 3  
ARW C4   C4   C 0 1 N N R 19.810 21.550 29.253 0.342  0.566  -1.612 C4   ARW 4  
ARW C5   C5   C 0 1 N N N 20.510 20.963 30.476 1.471  0.233  -0.633 C5   ARW 5  
ARW O1   O1   O 0 1 N N N 23.291 21.452 29.469 -0.286 -0.159 2.447  O1   ARW 6  
ARW O2   O2   O 0 1 N N N 22.618 23.793 28.050 -1.635 1.307  0.420  O2   ARW 7  
ARW O3   O3   O 0 1 N N N 20.010 22.931 27.299 -0.614 -1.654 -1.486 O3   ARW 8  
ARW O4   O4   O 0 1 N N N 18.912 22.567 29.717 0.760  0.262  -2.944 O4   ARW 9  
ARW O5   O5   O 0 1 N N N 21.468 21.892 31.014 1.069  0.561  0.695  O5   ARW 10 
ARW CM   CM   C 0 1 N N N 24.190 20.799 30.380 0.908  -0.443 3.177  CM   ARW 11 
ARW H1   H1   H 0 1 N N N 23.095 23.157 30.645 0.347  -1.360 0.891  H1   ARW 12 
ARW HA   HA   H 0 1 N N N 21.082 23.968 29.448 -2.026 -0.719 0.522  HA   ARW 13 
ARW H3   H3   H 0 1 N N N 21.379 21.397 27.754 -1.734 0.040  -1.872 H3   ARW 14 
ARW H4   H4   H 0 1 N N N 19.229 20.749 28.738 0.097  1.625  -1.540 H4   ARW 15 
ARW H5C1 1H5C H 0 0 N N N 19.779 20.631 31.250 2.359  0.808  -0.895 H5C1 ARW 16 
ARW H5C2 2H5C H 0 0 N N N 20.976 19.976 30.250 1.698  -0.830 -0.691 H5C2 ARW 17 
ARW H2   H2   H 0 1 N N N 22.156 24.253 27.359 -1.834 1.404  1.361  H2   ARW 18 
ARW HB   HB   H 0 1 N N N 19.434 22.320 26.854 -0.398 -1.743 -2.424 HB   ARW 19 
ARW HC   HC   H 0 1 N N N 18.307 22.170 30.333 1.541  0.804  -3.123 HC   ARW 20 
ARW HMC1 1HMC H 0 0 N N N 24.843 20.038 29.892 0.720  -0.323 4.244  HMC1 ARW 21 
ARW HMC2 2HMC H 0 0 N N N 23.630 20.350 31.233 1.221  -1.468 2.977  HMC2 ARW 22 
ARW HMC3 3HMC H 0 0 N N N 24.803 21.548 30.934 1.695  0.243  2.867  HMC3 ARW 23 
# 
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 
ARW C1 C2   SING N N 1  
ARW C1 O1   SING N N 2  
ARW C1 O5   SING N N 3  
ARW C1 H1   SING N N 4  
ARW C2 C3   SING N N 5  
ARW C2 O2   SING N N 6  
ARW C2 HA   SING N N 7  
ARW C3 C4   SING N N 8  
ARW C3 O3   SING N N 9  
ARW C3 H3   SING N N 10 
ARW C4 C5   SING N N 11 
ARW C4 O4   SING N N 12 
ARW C4 H4   SING N N 13 
ARW C5 O5   SING N N 14 
ARW C5 H5C1 SING N N 15 
ARW C5 H5C2 SING N N 16 
ARW O1 CM   SING N N 17 
ARW O2 H2   SING N N 18 
ARW O3 HB   SING N N 19 
ARW O4 HC   SING N N 20 
ARW CM HMC1 SING N N 21 
ARW CM HMC2 SING N N 22 
ARW CM HMC3 SING N N 23 
# 
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 
ARW SMILES           ACDLabs              10.04 OC1C(O)C(O)COC1OC                                                           
ARW InChI            InChI                1.02b InChI=1/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5+,6-/m1/s1 
ARW InChIKey         InChI                1.02b ZBDGHWFPLXXWRD-ARQDHWQXBH                                                   
ARW SMILES_CANONICAL CACTVS               3.341 CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O                                       
ARW SMILES           CACTVS               3.341 CO[CH]1OC[CH](O)[CH](O)[CH]1O                                               
ARW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CO[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O                                       
ARW SMILES           "OpenEye OEToolkits" 1.5.0 COC1C(C(C(CO1)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 
ARW "SYSTEMATIC NAME" ACDLabs              10.04 "methyl beta-D-arabinopyranoside"        
ARW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4R,5R)-2-methoxyoxane-3,4,5-triol 
# 
