data_CM5
# 
_chem_comp.id                                    CM5 
_chem_comp.name                                  5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H42 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE; CYMAL-5" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-27 
_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                        494.573 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CM5 
_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        2BDM 
_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 
CM5 C7   C7   C 0 1 N N N 95.194 36.050 15.024 9.533  0.953  -1.391 C7   CM5 1  
CM5 C8   C8   C 0 1 N N N 95.165 35.396 16.408 10.966 0.759  -0.891 C8   CM5 2  
CM5 C9   C9   C 0 1 N N N 96.584 35.215 16.953 11.086 1.301  0.535  C9   CM5 3  
CM5 C10  C10  C 0 1 N N N 97.319 36.557 16.994 10.120 0.547  1.450  C10  CM5 4  
CM5 C11  C11  C 0 1 N N N 97.346 37.199 15.604 8.687  0.741  0.950  C11  CM5 5  
CM5 C6   C6   C 0 1 N N N 95.922 37.395 15.074 8.567  0.199  -0.476 C6   CM5 6  
CM5 C5   C5   C 0 1 N N N 95.953 38.042 13.688 7.134  0.393  -0.976 C5   CM5 7  
CM5 C4   C4   C 0 1 N N N 94.551 38.520 13.302 6.180  -0.460 -0.137 C4   CM5 8  
CM5 C3   C3   C 0 1 N N N 94.469 39.110 11.893 4.748  -0.265 -0.637 C3   CM5 9  
CM5 C2   C2   C 0 1 N N N 95.357 40.341 11.698 3.794  -1.118 0.202  C2   CM5 10 
CM5 C1   C1   C 0 1 N N N 94.758 41.235 10.610 2.362  -0.924 -0.299 C1   CM5 11 
CM5 O12  O12  O 0 1 N N N 93.541 41.770 11.152 1.471  -1.721 0.485  O12  CM5 12 
CM5 C13  C13  C 0 1 N N R 92.651 42.279 10.148 0.156  -1.497 -0.028 C13  CM5 13 
CM5 C18  C18  C 0 1 N N R 91.363 42.723 10.848 -0.833 -2.418 0.689  C18  CM5 14 
CM5 O22  O22  O 0 1 N N N 90.728 41.578 11.423 -0.448 -3.781 0.494  O22  CM5 15 
CM5 C17  C17  C 0 1 N N R 90.406 43.380 9.851  -2.234 -2.194 0.109  C17  CM5 16 
CM5 O21  O21  O 0 1 N N N 89.314 43.964 10.564 -3.194 -2.934 0.866  O21  CM5 17 
CM5 O14  O14  O 0 1 N N N 93.234 43.381 9.431  -0.209 -0.135 0.186  O14  CM5 18 
CM5 C15  C15  C 0 1 N N R 92.353 43.867 8.404  -1.443 0.095  -0.493 C15  CM5 19 
CM5 C19  C19  C 0 1 N N N 93.072 44.890 7.520  -1.777 1.587  -0.450 C19  CM5 20 
CM5 O20  O20  O 0 1 N N N 93.504 46.000 8.312  -0.776 2.320  -1.159 O20  CM5 21 
CM5 C16  C16  C 0 1 N N S 91.113 44.474 9.046  -2.563 -0.699 0.184  C16  CM5 22 
CM5 O23  O23  O 0 1 N N N 90.209 44.992 8.058  -3.800 -0.446 -0.485 O23  CM5 23 
CM5 C24  C24  C 0 1 N N R 89.449 46.089 8.590  -4.840 -0.687 0.464  C24  CM5 24 
CM5 O25  O25  O 0 1 N N N 90.123 47.323 8.293  -4.893 0.394  1.394  O25  CM5 25 
CM5 C26  C26  C 0 1 N N R 90.354 47.527 6.887  -4.981 1.604  0.644  C26  CM5 26 
CM5 C30  C30  C 0 1 N N N 91.042 48.887 6.745  -4.847 2.799  1.590  C30  CM5 27 
CM5 O31  O31  O 0 1 N N N 91.317 49.163 5.369  -3.541 2.804  2.170  O31  CM5 28 
CM5 C27  C27  C 0 1 N N S 89.031 47.538 6.115  -6.331 1.671  -0.073 C27  CM5 29 
CM5 O32  O32  O 0 1 N N N 89.293 47.557 4.709  -6.426 2.898  -0.800 O32  CM5 30 
CM5 C28  C28  C 0 1 N N S 88.208 46.287 6.432  -6.440 0.490  -1.044 C28  CM5 31 
CM5 O33  O33  O 0 1 N N N 86.916 46.408 5.831  -7.751 0.452  -1.612 O33  CM5 32 
CM5 C29  C29  C 0 1 N N R 88.061 46.125 7.946  -6.178 -0.806 -0.269 C29  CM5 33 
CM5 O34  O34  O 0 1 N N N 87.349 44.922 8.244  -6.129 -1.908 -1.178 O34  CM5 34 
CM5 H71  1H7  H 0 1 N N N 94.170 36.151 14.594 9.448  0.567  -2.407 H71  CM5 35 
CM5 H72  2H7  H 0 1 N N N 95.633 35.371 14.256 9.287  2.015  -1.384 H72  CM5 36 
CM5 H81  1H8  H 0 1 N N N 94.601 34.434 16.398 11.212 -0.303 -0.898 H81  CM5 37 
CM5 H82  2H8  H 0 1 N N N 94.519 35.963 17.119 11.655 1.296  -1.543 H82  CM5 38 
CM5 H91  1H9  H 0 1 N N N 97.154 34.448 16.378 12.107 1.162  0.891  H91  CM5 39 
CM5 H92  2H9  H 0 1 N N N 96.585 34.712 17.948 10.840 2.362  0.542  H92  CM5 40 
CM5 H101 1H10 H 0 0 N N N 98.343 36.455 17.423 10.366 -0.515 1.443  H101 CM5 41 
CM5 H102 2H10 H 0 0 N N N 96.886 37.243 17.759 10.205 0.933  2.466  H102 CM5 42 
CM5 H111 1H11 H 0 0 N N N 97.977 36.618 14.892 8.441  1.803  0.957  H111 CM5 43 
CM5 H112 2H11 H 0 0 N N N 97.925 38.152 15.599 7.998  0.204  1.602  H112 CM5 44 
CM5 H6   H6   H 0 1 N N N 95.370 38.075 15.764 8.813  -0.863 -0.483 H6   CM5 45 
CM5 H51  1H5  H 0 1 N N N 96.389 37.362 12.919 7.070  0.089  -2.021 H51  CM5 46 
CM5 H52  2H5  H 0 1 N N N 96.706 38.862 13.626 6.857  1.444  -0.886 H52  CM5 47 
CM5 H41  1H4  H 0 1 N N N 94.161 39.244 14.055 6.245  -0.156 0.908  H41  CM5 48 
CM5 H42  2H4  H 0 1 N N N 93.807 37.700 13.429 6.458  -1.510 -0.228 H42  CM5 49 
CM5 H31A 1H3  H 0 0 N N N 93.412 39.337 11.620 4.683  -0.569 -1.682 H31A CM5 50 
CM5 H32A 2H3  H 0 0 N N N 94.695 38.334 11.125 4.471  0.785  -0.547 H32A CM5 51 
CM5 H21A 1H2  H 0 0 N N N 96.416 40.067 11.482 3.859  -0.814 1.246  H21A CM5 52 
CM5 H22A 2H2  H 0 0 N N N 95.527 40.894 12.652 4.071  -2.169 0.111  H22A CM5 53 
CM5 H11  1H1  H 0 1 N N N 94.616 40.712 9.636  2.297  -1.228 -1.343 H11  CM5 54 
CM5 H12  2H1  H 0 1 N N N 95.462 42.019 10.244 2.084  0.126  -0.208 H12  CM5 55 
CM5 H13  H13  H 0 1 N N N 92.441 41.481 9.399  0.143  -1.712 -1.097 H13  CM5 56 
CM5 H18  H18  H 0 1 N N N 91.619 43.465 11.640 -0.839 -2.189 1.754  H18  CM5 57 
CM5 H22  H22  H 0 1 N N N 89.929 41.853 11.857 0.437  -3.878 0.872  H22  CM5 58 
CM5 H17  H17  H 0 1 N N N 90.042 42.597 9.146  -2.257 -2.521 -0.931 H17  CM5 59 
CM5 H21  H21  H 0 1 N N N 88.720 44.372 9.945  -2.950 -3.867 0.791  H21  CM5 60 
CM5 H15  H15  H 0 1 N N N 92.041 43.018 7.753  -1.350 -0.226 -1.530 H15  CM5 61 
CM5 H191 1H19 H 0 0 N N N 92.444 45.211 6.656  -2.748 1.756  -0.914 H191 CM5 62 
CM5 H192 2H19 H 0 0 N N N 93.912 44.432 6.948  -1.807 1.923  0.587  H192 CM5 63 
CM5 H20  H20  H 0 1 N N N 93.950 46.635 7.764  -1.024 3.253  -1.108 H20  CM5 64 
CM5 H16  H16  H 0 1 N N N 91.424 45.320 9.703  -2.645 -0.395 1.228  H16  CM5 65 
CM5 H24  H24  H 0 1 N N N 89.348 45.958 9.693  -4.635 -1.614 0.999  H24  CM5 66 
CM5 H26  H26  H 0 1 N N N 90.981 46.704 6.472  -4.178 1.633  -0.093 H26  CM5 67 
CM5 H301 1H30 H 0 0 N N N 91.960 48.957 7.375  -5.595 2.724  2.379  H301 CM5 68 
CM5 H302 2H30 H 0 0 N N N 90.452 49.703 7.223  -5.000 3.723  1.032  H302 CM5 69 
CM5 H31  H31  H 0 1 N N N 91.744 50.007 5.281  -3.499 3.571  2.757  H31  CM5 70 
CM5 H27  H27  H 0 1 N N N 88.461 48.447 6.420  -7.137 1.618  0.659  H27  CM5 71 
CM5 H32  H32  H 0 1 N N N 88.473 47.564 4.230  -7.286 2.895  -1.242 H32  CM5 72 
CM5 H28  H28  H 0 1 N N N 88.729 45.390 6.024  -5.701 0.597  -1.837 H28  CM5 73 
CM5 H33  H33  H 0 1 N N N 86.405 45.632 6.028  -7.777 -0.312 -2.204 H33  CM5 74 
CM5 H29  H29  H 0 1 N N N 87.487 46.989 8.356  -6.977 -0.966 0.455  H29  CM5 75 
CM5 H34  H34  H 0 1 N N N 86.488 44.944 7.844  -5.956 -2.699 -0.649 H34  CM5 76 
# 
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 
CM5 C7  C8   SING N N 1  
CM5 C7  C6   SING N N 2  
CM5 C7  H71  SING N N 3  
CM5 C7  H72  SING N N 4  
CM5 C8  C9   SING N N 5  
CM5 C8  H81  SING N N 6  
CM5 C8  H82  SING N N 7  
CM5 C9  C10  SING N N 8  
CM5 C9  H91  SING N N 9  
CM5 C9  H92  SING N N 10 
CM5 C10 C11  SING N N 11 
CM5 C10 H101 SING N N 12 
CM5 C10 H102 SING N N 13 
CM5 C11 C6   SING N N 14 
CM5 C11 H111 SING N N 15 
CM5 C11 H112 SING N N 16 
CM5 C6  C5   SING N N 17 
CM5 C6  H6   SING N N 18 
CM5 C5  C4   SING N N 19 
CM5 C5  H51  SING N N 20 
CM5 C5  H52  SING N N 21 
CM5 C4  C3   SING N N 22 
CM5 C4  H41  SING N N 23 
CM5 C4  H42  SING N N 24 
CM5 C3  C2   SING N N 25 
CM5 C3  H31A SING N N 26 
CM5 C3  H32A SING N N 27 
CM5 C2  C1   SING N N 28 
CM5 C2  H21A SING N N 29 
CM5 C2  H22A SING N N 30 
CM5 C1  O12  SING N N 31 
CM5 C1  H11  SING N N 32 
CM5 C1  H12  SING N N 33 
CM5 O12 C13  SING N N 34 
CM5 C13 C18  SING N N 35 
CM5 C13 O14  SING N N 36 
CM5 C13 H13  SING N N 37 
CM5 C18 O22  SING N N 38 
CM5 C18 C17  SING N N 39 
CM5 C18 H18  SING N N 40 
CM5 O22 H22  SING N N 41 
CM5 C17 O21  SING N N 42 
CM5 C17 C16  SING N N 43 
CM5 C17 H17  SING N N 44 
CM5 O21 H21  SING N N 45 
CM5 O14 C15  SING N N 46 
CM5 C15 C19  SING N N 47 
CM5 C15 C16  SING N N 48 
CM5 C15 H15  SING N N 49 
CM5 C19 O20  SING N N 50 
CM5 C19 H191 SING N N 51 
CM5 C19 H192 SING N N 52 
CM5 O20 H20  SING N N 53 
CM5 C16 O23  SING N N 54 
CM5 C16 H16  SING N N 55 
CM5 O23 C24  SING N N 56 
CM5 C24 O25  SING N N 57 
CM5 C24 C29  SING N N 58 
CM5 C24 H24  SING N N 59 
CM5 O25 C26  SING N N 60 
CM5 C26 C30  SING N N 61 
CM5 C26 C27  SING N N 62 
CM5 C26 H26  SING N N 63 
CM5 C30 O31  SING N N 64 
CM5 C30 H301 SING N N 65 
CM5 C30 H302 SING N N 66 
CM5 O31 H31  SING N N 67 
CM5 C27 O32  SING N N 68 
CM5 C27 C28  SING N N 69 
CM5 C27 H27  SING N N 70 
CM5 O32 H32  SING N N 71 
CM5 C28 O33  SING N N 72 
CM5 C28 C29  SING N N 73 
CM5 C28 H28  SING N N 74 
CM5 O33 H33  SING N N 75 
CM5 C29 O34  SING N N 76 
CM5 C29 H29  SING N N 77 
CM5 O34 H34  SING N N 78 
# 
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 
CM5 SMILES           ACDLabs              10.04 O(CCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO                                                                                                                                 
CM5 InChI            InChI                1.02b InChI=1/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1 
CM5 InChIKey         InChI                1.02b RVTGFZGNOSKUDA-ZNGNCRBCBM                                                                                                                                                              
CM5 SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O                                                                                       
CM5 SMILES           CACTVS               3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O                                                                                                     
CM5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)CCCCCO[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                                                                                
CM5 SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)CCCCCOC2C(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 
CM5 "SYSTEMATIC NAME" ACDLabs              10.04 "5-cyclohexylpentyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside"                                                                       
CM5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(5-cyclohexylpentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
