data_MA5
# 
_chem_comp.id                                    MA5 
_chem_comp.name                                  2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY-2(HYDROXYMETHYL)-2H-PYRAN-3-YLOXY)-TETRAHYDRO-6(HYDROXYMETHYL)-2H-PYRAN-3,4,5-TRIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H36 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CYCLOHEXYLETHYL-BETA-D-MALTOSIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-19 
_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                        452.493 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MA5 
_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        2AZN 
_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 
MA5 C42  C42  C 0 1 N N N 16.169 -97.388  -22.815 7.376  0.450  0.877  C42  MA5 1  
MA5 C32  C32  C 0 1 N N N 14.776 -97.550  -23.429 8.312  1.461  0.212  C32  MA5 2  
MA5 C22  C22  C 0 1 N N N 14.230 -98.954  -23.159 8.493  1.095  -1.263 C22  MA5 3  
MA5 C12  C12  C 0 1 N N N 14.199 -99.229  -21.654 7.134  1.119  -1.965 C12  MA5 4  
MA5 C62  C62  C 0 1 N N N 15.597 -99.069  -21.053 6.199  0.107  -1.300 C62  MA5 5  
MA5 C52  C52  C 0 1 N N N 16.163 -97.668  -21.309 6.017  0.473  0.174  C52  MA5 6  
MA5 C61  C61  C 0 1 N N N 17.604 -97.588  -20.797 5.082  -0.539 0.839  C61  MA5 7  
MA5 C11  C11  C 0 1 N N N 17.683 -97.793  -19.281 3.687  -0.428 0.219  C11  MA5 8  
MA5 O10  O10  O 0 1 N N N 17.362 -96.608  -18.536 2.813  -1.373 0.840  O10  MA5 9  
MA5 C10  C10  C 0 1 N N R 18.564 -96.019  -18.014 1.534  -1.221 0.222  C10  MA5 10 
MA5 C20  C20  C 0 1 N N R 18.217 -95.062  -16.869 0.580  -2.292 0.756  C20  MA5 11 
MA5 O20  O20  O 0 1 N N N 17.422 -93.981  -17.363 1.114  -3.589 0.483  O20  MA5 12 
MA5 C30  C30  C 0 1 N N R 19.494 -94.498  -16.242 -0.779 -2.141 0.064  C30  MA5 13 
MA5 O30  O30  O 0 1 N N N 19.153 -93.729  -15.086 -1.724 -3.033 0.656  O30  MA5 14 
MA5 O50  O50  O 0 1 N N N 19.435 -97.050  -17.517 1.018  0.076  0.516  O50  MA5 15 
MA5 C50  C50  C 0 1 N N R 20.687 -96.541  -17.029 -0.167 0.257  -0.257 C50  MA5 16 
MA5 C60  C60  C 0 1 N N N 21.571 -97.715  -16.602 -0.649 1.702  -0.119 C60  MA5 17 
MA5 O60  O60  O 0 1 N N N 21.830 -98.554  -17.730 0.334  2.587  -0.661 O60  MA5 18 
MA5 C40  C40  C 0 1 N N S 20.447 -95.626  -15.836 -1.259 -0.695 0.236  C40  MA5 19 
MA5 O1   O1   O 0 1 N N N 21.680 -95.162  -15.258 -2.450 -0.493 -0.527 O1   MA5 20 
MA5 C1   C1   C 0 1 N N R 22.335 -94.123  -16.005 -3.542 -0.916 0.291  C1   MA5 21 
MA5 O5   O5   O 0 1 N N N 22.484 -92.972  -15.157 -3.784 0.062  1.301  O5   MA5 22 
MA5 C5   C5   C 0 1 N N R 23.216 -93.279  -13.957 -3.924 1.326  0.653  C5   MA5 23 
MA5 C6   C6   C 0 1 N N N 23.218 -92.060  -13.032 -3.994 2.432  1.707  C6   MA5 24 
MA5 O6   O6   O 0 1 N N N 23.885 -92.384  -11.809 -2.752 2.500  2.411  O6   MA5 25 
MA5 C4   C4   C 0 1 N N S 24.647 -93.679  -14.328 -5.205 1.339  -0.184 C4   MA5 26 
MA5 O4   O4   O 0 1 N N N 25.365 -94.038  -13.144 -5.355 2.615  -0.808 O4   MA5 27 
MA5 C3   C3   C 0 1 N N S 24.619 -94.879  -15.278 -5.110 0.250  -1.259 C3   MA5 28 
MA5 O3   O3   O 0 1 N N N 25.945 -95.155  -15.737 -6.354 0.148  -1.954 O3   MA5 29 
MA5 C2   C2   C 0 1 N N R 23.716 -94.587  -16.479 -4.791 -1.085 -0.577 C2   MA5 30 
MA5 O2   O2   O 0 1 N N N 23.599 -95.754  -17.297 -4.552 -2.086 -1.568 O2   MA5 31 
MA5 H421 1H42 H 0 0 N N N 16.493 -96.348  -22.969 7.247  0.710  1.927  H421 MA5 32 
MA5 H422 2H42 H 0 0 N N N 16.854 -98.097  -23.303 7.807  -0.549 0.801  H422 MA5 33 
MA5 H321 1H32 H 0 0 N N N 14.847 -97.399  -24.516 7.880  2.460  0.288  H321 MA5 34 
MA5 H322 2H32 H 0 0 N N N 14.097 -96.808  -22.983 9.280  1.445  0.712  H322 MA5 35 
MA5 H221 1H22 H 0 0 N N N 14.883 -99.693  -23.646 9.160  1.816  -1.736 H221 MA5 36 
MA5 H222 2H22 H 0 0 N N N 13.209 -99.029  -23.562 8.925  0.097  -1.339 H222 MA5 37 
MA5 H121 1H12 H 0 0 N N N 13.854 -100.260 -21.486 6.703  2.117  -1.889 H121 MA5 38 
MA5 H122 2H12 H 0 0 N N N 13.515 -98.516  -21.171 7.264  0.858  -3.016 H122 MA5 39 
MA5 H621 1H62 H 0 0 N N N 16.264 -99.803  -21.529 6.630  -0.891 -1.376 H621 MA5 40 
MA5 H622 2H62 H 0 0 N N N 15.537 -99.234  -19.967 5.231  0.124  -1.801 H622 MA5 41 
MA5 H52  H52  H 0 1 N N N 15.537 -96.930  -20.785 5.586  1.471  0.250  H52  MA5 42 
MA5 H611 1H61 H 0 0 N N N 17.994 -96.586  -21.028 5.022  -0.331 1.907  H611 MA5 43 
MA5 H612 2H61 H 0 0 N N N 18.197 -98.372  -21.290 5.468  -1.546 0.686  H612 MA5 44 
MA5 H111 1H11 H 0 0 N N N 18.721 -98.065  -19.038 3.747  -0.635 -0.849 H111 MA5 45 
MA5 H112 2H11 H 0 0 N N N 16.968 -98.581  -19.001 3.301  0.580  0.373  H112 MA5 46 
MA5 H10  H10  H 0 1 N N N 19.069 -95.465  -18.819 1.637  -1.333 -0.857 H10  MA5 47 
MA5 H20  H20  H 0 1 N N N 17.653 -95.620  -16.107 0.457  -2.167 1.832  H20  MA5 48 
MA5 H3   H3   H 0 1 N N N 17.246 -93.369  -16.658 1.967  -3.641 0.937  H3   MA5 49 
MA5 H30  H30  H 0 1 N N N 19.998 -93.863  -16.985 -0.676 -2.368 -0.997 H30  MA5 50 
MA5 H2   H2   H 0 1 N N N 19.077 -94.304  -14.334 -1.383 -3.929 0.525  H2   MA5 51 
MA5 H50  H50  H 0 1 N N N 21.184 -95.968  -17.825 0.049  0.046  -1.305 H50  MA5 52 
MA5 H601 1H60 H 0 0 N N N 21.055 -98.297  -15.824 -1.587 1.826  -0.660 H601 MA5 53 
MA5 H602 2H60 H 0 0 N N N 22.522 -97.331  -16.205 -0.804 1.934  0.935  H602 MA5 54 
MA5 H60  H60  H 0 1 N N N 21.887 -98.022  -18.515 -0.009 3.485  -0.553 H60  MA5 55 
MA5 H40  H40  H 0 1 N N N 19.959 -96.196  -15.031 -1.463 -0.501 1.289  H40  MA5 56 
MA5 H1   H1   H 0 1 N N N 21.728 -93.875  -16.888 -3.295 -1.868 0.761  H1   MA5 57 
MA5 H5   H5   H 0 1 N N N 22.738 -94.117  -13.429 -3.065 1.497  0.004  H5   MA5 58 
MA5 H61  1H6  H 0 1 N N N 22.181 -91.766  -12.814 -4.798 2.215  2.410  H61  MA5 59 
MA5 H62  2H6  H 0 1 N N N 23.743 -91.228  -13.525 -4.187 3.388  1.219  H62  MA5 60 
MA5 HO6  HO6  H 0 1 N N N 24.819 -92.456  -11.967 -2.838 3.208  3.064  HO6  MA5 61 
MA5 H7   H7   H 0 1 N N N 25.142 -92.830  -14.821 -6.064 1.143  0.458  H7   MA5 62 
MA5 HO4  HO4  H 0 1 N N N 26.290 -94.118  -13.346 -6.168 2.577  -1.330 HO4  MA5 63 
MA5 H6   H6   H 0 1 N N N 24.222 -95.751  -14.737 -4.316 0.499  -1.964 H6   MA5 64 
MA5 HO3  HO3  H 0 1 N N N 25.946 -95.216  -16.685 -6.251 -0.555 -2.609 HO3  MA5 65 
MA5 H4   H4   H 0 1 N N N 24.166 -93.781  -17.077 -5.632 -1.385 0.049  H4   MA5 66 
MA5 HO2  HO2  H 0 1 N N N 23.573 -95.499  -18.212 -4.349 -2.905 -1.096 HO2  MA5 67 
# 
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 
MA5 C42 C32  SING N N 1  
MA5 C42 C52  SING N N 2  
MA5 C42 H421 SING N N 3  
MA5 C42 H422 SING N N 4  
MA5 C32 C22  SING N N 5  
MA5 C32 H321 SING N N 6  
MA5 C32 H322 SING N N 7  
MA5 C22 C12  SING N N 8  
MA5 C22 H221 SING N N 9  
MA5 C22 H222 SING N N 10 
MA5 C12 C62  SING N N 11 
MA5 C12 H121 SING N N 12 
MA5 C12 H122 SING N N 13 
MA5 C62 C52  SING N N 14 
MA5 C62 H621 SING N N 15 
MA5 C62 H622 SING N N 16 
MA5 C52 C61  SING N N 17 
MA5 C52 H52  SING N N 18 
MA5 C61 C11  SING N N 19 
MA5 C61 H611 SING N N 20 
MA5 C61 H612 SING N N 21 
MA5 C11 O10  SING N N 22 
MA5 C11 H111 SING N N 23 
MA5 C11 H112 SING N N 24 
MA5 O10 C10  SING N N 25 
MA5 C10 C20  SING N N 26 
MA5 C10 O50  SING N N 27 
MA5 C10 H10  SING N N 28 
MA5 C20 O20  SING N N 29 
MA5 C20 C30  SING N N 30 
MA5 C20 H20  SING N N 31 
MA5 O20 H3   SING N N 32 
MA5 C30 O30  SING N N 33 
MA5 C30 C40  SING N N 34 
MA5 C30 H30  SING N N 35 
MA5 O30 H2   SING N N 36 
MA5 O50 C50  SING N N 37 
MA5 C50 C60  SING N N 38 
MA5 C50 C40  SING N N 39 
MA5 C50 H50  SING N N 40 
MA5 C60 O60  SING N N 41 
MA5 C60 H601 SING N N 42 
MA5 C60 H602 SING N N 43 
MA5 O60 H60  SING N N 44 
MA5 C40 O1   SING N N 45 
MA5 C40 H40  SING N N 46 
MA5 O1  C1   SING N N 47 
MA5 C1  O5   SING N N 48 
MA5 C1  C2   SING N N 49 
MA5 C1  H1   SING N N 50 
MA5 O5  C5   SING N N 51 
MA5 C5  C6   SING N N 52 
MA5 C5  C4   SING N N 53 
MA5 C5  H5   SING N N 54 
MA5 C6  O6   SING N N 55 
MA5 C6  H61  SING N N 56 
MA5 C6  H62  SING N N 57 
MA5 O6  HO6  SING N N 58 
MA5 C4  O4   SING N N 59 
MA5 C4  C3   SING N N 60 
MA5 C4  H7   SING N N 61 
MA5 O4  HO4  SING N N 62 
MA5 C3  O3   SING N N 63 
MA5 C3  C2   SING N N 64 
MA5 C3  H6   SING N N 65 
MA5 O3  HO3  SING N N 66 
MA5 C2  O2   SING N N 67 
MA5 C2  H4   SING N N 68 
MA5 O2  HO2  SING N N 69 
# 
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 
MA5 SMILES           ACDLabs              10.04 O(CCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO                                                                                                                          
MA5 InChI            InChI                1.02b InChI=1/C20H36O11/c21-8-11-13(23)14(24)16(26)20(29-11)31-18-12(9-22)30-19(17(27)15(18)25)28-7-6-10-4-2-1-3-5-10/h10-27H,1-9H2/t11-,12-,13-,14+,15-,16-,17-,18-,19-,20-/m1/s1 
MA5 InChIKey         InChI                1.02b RHXPDNGQJSXOMW-OIIXUNCGBK                                                                                                                                                    
MA5 SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O                                                                                
MA5 SMILES           CACTVS               3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O                                                                                              
MA5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O                                                                         
MA5 SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)CCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)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 
MA5 "SYSTEMATIC NAME" ACDLabs              10.04 "2-cyclohexylethyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside"                                                                       
MA5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(2-cyclohexylethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
