data_XLM
# 
_chem_comp.id                                    XLM 
_chem_comp.name                                  "METHYL 3-O-BETA-D-XYLOPYRANOSYL-ALPHA-D-MANNOPYRANOSIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-17 
_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                        326.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XLM 
_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        2BMZ 
_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 
XLM C1     C1     C 0 1 N N S 10.764 30.430 44.938 -0.250 -0.084 -1.634 C1     XLM 1  
XLM C2     C2     C 0 1 N N R 11.252 28.974 44.961 -1.051 0.083  -2.928 C2     XLM 2  
XLM C3     C3     C 0 1 N N S 12.354 28.831 46.018 -0.146 -0.242 -4.121 C3     XLM 3  
XLM C4     C4     C 0 1 N N R 13.504 29.796 45.676 1.120  0.614  -4.023 C4     XLM 4  
XLM C5     C5     C 0 1 N N N 12.958 31.257 45.630 1.757  0.407  -2.647 C5     XLM 5  
XLM O2     O2     O 0 1 N N N 10.167 28.091 45.256 -2.168 -0.807 -2.918 O2     XLM 6  
XLM O3     O3     O 0 1 N N N 12.823 27.481 46.060 -0.830 0.051  -5.341 O3     XLM 7  
XLM O4     O4     O 0 1 N N N 14.543 29.687 46.636 2.044  0.224  -5.041 O4     XLM 8  
XLM O5     O5     O 0 1 N N N 11.863 31.350 44.635 0.850  0.822  -1.627 O5     XLM 9  
XLM "C1'"  "C1'"  C 0 1 N N S 6.801  32.938 44.095 0.326  -1.573 2.481  "C1'"  XLM 10 
XLM "C2'"  "C2'"  C 0 1 N N S 7.614  31.622 44.260 -0.401 -1.440 1.142  "C2'"  XLM 11 
XLM "C3'"  "C3'"  C 0 1 N N S 9.112  31.851 43.919 -0.296 0.008  0.657  "C3'"  XLM 12 
XLM "C4'"  "C4'"  C 0 1 N N R 9.230  32.396 42.506 -0.803 0.935  1.768  "C4'"  XLM 13 
XLM "C5'"  "C5'"  C 0 1 N N R 8.401  33.703 42.363 -0.045 0.623  3.061  "C5'"  XLM 14 
XLM "C6'"  "C6'"  C 0 1 N N N 8.442  34.248 40.942 -0.521 1.566  4.168  "C6'"  XLM 15 
XLM "C7'"  "C7'"  C 0 1 N N N 6.571  35.169 45.010 2.319  -1.339 3.595  "C7'"  XLM 16 
XLM "O1'"  "O1'"  O 0 1 N N N 7.271  33.884 45.046 1.694  -1.192 2.318  "O1'"  XLM 17 
XLM "O2'"  "O2'"  O 0 1 N N N 7.117  30.646 43.351 -1.776 -1.791 1.306  "O2'"  XLM 18 
XLM "O3'"  "O3'"  O 0 1 N N N 9.782  30.560 43.972 -1.095 0.184  -0.514 "O3'"  XLM 19 
XLM "O4'"  "O4'"  O 0 1 N N N 10.590 32.625 42.177 -0.578 2.296  1.398  "O4'"  XLM 20 
XLM "O5'"  "O5'"  O 0 1 N N N 6.996  33.442 42.733 -0.288 -0.726 3.451  "O5'"  XLM 21 
XLM "O6'"  "O6'"  O 0 1 N N N 8.015  33.262 40.004 0.190  1.282  5.374  "O6'"  XLM 22 
XLM H1     H1     H 0 1 N N N 10.334 30.688 45.934 0.121  -1.107 -1.569 H1     XLM 23 
XLM H2     H2     H 0 1 N N N 11.671 28.715 43.961 -1.404 1.111  -3.008 H2     XLM 24 
XLM H3     H3     H 0 1 N N N 11.937 29.102 47.016 0.124  -1.298 -4.099 H3     XLM 25 
XLM H4     H4     H 0 1 N N N 13.911 29.531 44.672 0.861  1.665  -4.150 H4     XLM 26 
XLM H5C1   1H5C   H 0 0 N N N 12.643 31.619 46.636 2.672  0.996  -2.578 H5C1   XLM 27 
XLM H5C2   2H5C   H 0 0 N N N 13.766 32.001 45.437 1.995  -0.647 -2.513 H5C2   XLM 28 
XLM HA     HA     H 0 1 N N N 10.469 27.190 45.270 -2.710 -0.567 -2.153 HA     XLM 29 
XLM HB     HB     H 0 1 N N N 13.506 27.392 46.715 -0.220 -0.155 -6.061 HB     XLM 30 
XLM HC     HC     H 0 1 N N N 15.253 30.282 46.425 2.827  0.783  -4.937 HC     XLM 31 
XLM "H1'"  "H1'"  H 0 1 N N N 5.719  32.736 44.270 0.276  -2.607 2.820  "H1'"  XLM 32 
XLM "H2'"  "H2'"  H 0 1 N N N 7.518  31.247 45.306 0.059  -2.103 0.410  "H2'"  XLM 33 
XLM "H3'"  "H3'"  H 0 1 N N N 9.573  32.558 44.648 0.742  0.245  0.430  "H3'"  XLM 34 
XLM "H4'"  "H4'"  H 0 1 N N N 8.819  31.638 41.799 -1.869 0.770  1.923  "H4'"  XLM 35 
XLM "H5'"  "H5'"  H 0 1 N N N 8.818  34.471 43.055 1.022  0.767  2.898  "H5'"  XLM 36 
XLM "H6'1" "1H6'" H 0 0 N N N 9.449  34.651 40.685 -0.336 2.598  3.871  "H6'1" XLM 37 
XLM "H6'2" "2H6'" H 0 0 N N N 7.853  35.190 40.846 -1.589 1.422  4.333  "H6'2" XLM 38 
XLM "H7'1" "1H7'" H 0 0 N N N 6.940  35.911 45.756 3.370  -1.059 3.520  "H7'1" XLM 39 
XLM "H7'2" "2H7'" H 0 0 N N N 5.472  35.018 45.120 1.822  -0.695 4.320  "H7'2" XLM 40 
XLM "H7'3" "3H7'" H 0 0 N N N 6.601  35.601 43.982 2.242  -2.377 3.919  "H7'3" XLM 41 
XLM HD     HD     H 0 1 N N N 7.614  29.842 43.452 -1.796 -2.708 1.612  HD     XLM 42 
XLM HE     HE     H 0 1 N N N 10.664 32.966 41.293 -0.905 2.842  2.127  HE     XLM 43 
XLM "H6'"  "H6'"  H 0 1 N N N 8.041  33.602 39.117 -0.139 1.896  6.044  "H6'"  XLM 44 
# 
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 
XLM C1    C2     SING N N 1  
XLM C1    O5     SING N N 2  
XLM C1    "O3'"  SING N N 3  
XLM C1    H1     SING N N 4  
XLM C2    C3     SING N N 5  
XLM C2    O2     SING N N 6  
XLM C2    H2     SING N N 7  
XLM C3    C4     SING N N 8  
XLM C3    O3     SING N N 9  
XLM C3    H3     SING N N 10 
XLM C4    C5     SING N N 11 
XLM C4    O4     SING N N 12 
XLM C4    H4     SING N N 13 
XLM C5    O5     SING N N 14 
XLM C5    H5C1   SING N N 15 
XLM C5    H5C2   SING N N 16 
XLM O2    HA     SING N N 17 
XLM O3    HB     SING N N 18 
XLM O4    HC     SING N N 19 
XLM "C1'" "C2'"  SING N N 20 
XLM "C1'" "O1'"  SING N N 21 
XLM "C1'" "O5'"  SING N N 22 
XLM "C1'" "H1'"  SING N N 23 
XLM "C2'" "C3'"  SING N N 24 
XLM "C2'" "O2'"  SING N N 25 
XLM "C2'" "H2'"  SING N N 26 
XLM "C3'" "C4'"  SING N N 27 
XLM "C3'" "O3'"  SING N N 28 
XLM "C3'" "H3'"  SING N N 29 
XLM "C4'" "C5'"  SING N N 30 
XLM "C4'" "O4'"  SING N N 31 
XLM "C4'" "H4'"  SING N N 32 
XLM "C5'" "C6'"  SING N N 33 
XLM "C5'" "O5'"  SING N N 34 
XLM "C5'" "H5'"  SING N N 35 
XLM "C6'" "O6'"  SING N N 36 
XLM "C6'" "H6'1" SING N N 37 
XLM "C6'" "H6'2" SING N N 38 
XLM "C7'" "O1'"  SING N N 39 
XLM "C7'" "H7'1" SING N N 40 
XLM "C7'" "H7'2" SING N N 41 
XLM "C7'" "H7'3" SING N N 42 
XLM "O2'" HD     SING N N 43 
XLM "O4'" HE     SING N N 44 
XLM "O6'" "H6'"  SING N N 45 
# 
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 
XLM SMILES           ACDLabs              10.04 O(C1C(O)C(OC)OC(CO)C1O)C2OCC(O)C(O)C2O                                                                                                  
XLM InChI            InChI                1.02b InChI=1/C12H22O10/c1-19-11-9(18)10(7(16)5(2-13)21-11)22-12-8(17)6(15)4(14)3-20-12/h4-18H,2-3H2,1H3/t4-,5-,6+,7-,8-,9+,10+,11+,12+/m1/s1 
XLM InChIKey         InChI                1.02b RPCDBSDFHHBGEU-AVKVNHHUBE                                                                                                               
XLM SMILES_CANONICAL CACTVS               3.341 CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O                                                            
XLM SMILES           CACTVS               3.341 CO[CH]1O[CH](CO)[CH](O)[CH](O[CH]2OC[CH](O)[CH](O)[CH]2O)[CH]1O                                                                         
XLM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O                                                        
XLM SMILES           "OpenEye OEToolkits" 1.5.0 COC1C(C(C(C(O1)CO)O)OC2C(C(C(CO2)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 
XLM "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 3-O-beta-D-xylopyranosyl-alpha-D-mannopyranoside"                                                  
XLM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-oxan-4-yl]oxyoxane-3,4,5-triol 
# 
