data_3CM
# 
_chem_comp.id                                    3CM 
_chem_comp.name                                  "3-CYCLOHEXYLPROPYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE" 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C21 H38 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CYCLOHEXYL-PROPYL-BETA-D-MALTOSE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        466.520 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3CM 
_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        2HZA 
_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 
3CM C1   C1   C 0 1 N N R 9.755  36.603 21.082 2.569  3.106  0.834  C1   3CM 1  
3CM C2   C2   C 0 1 N N R 10.348 35.388 20.302 2.069  1.923  0.003  C2   3CM 2  
3CM C3   C3   C 0 1 N N S 10.905 34.383 21.305 2.924  0.677  0.224  C3   3CM 3  
3CM C4   C4   C 0 1 N N S 11.974 35.056 22.187 4.409  1.007  0.061  C4   3CM 4  
3CM C5   C5   C 0 1 N N R 11.342 36.281 22.912 4.797  2.241  0.886  C5   3CM 5  
3CM C6   C6   C 0 1 N N N 12.358 37.013 23.761 6.233  2.682  0.617  C6   3CM 6  
3CM O2   O2   O 0 1 N N N 9.296  34.806 19.466 0.715  1.630  0.327  O2   3CM 7  
3CM O3   O3   O 0 1 N N N 11.461 33.272 20.564 2.574  -0.309 -0.751 O3   3CM 8  
3CM O5   O5   O 0 1 N N N 10.788 37.190 21.946 3.951  3.353  0.570  O5   3CM 9  
3CM O6   O6   O 0 1 N N N 13.238 37.792 22.952 6.507  3.826  1.405  O6   3CM 10 
3CM O1   O1   O 0 1 N N N 8.690  36.087 21.881 2.305  2.947  2.227  O1   3CM 11 
3CM O4   O4   O 0 1 N N N 12.471 34.152 23.154 5.162  -0.128 0.482  O4   3CM 12 
3CM C10  C10  C 0 1 N N R 4.837  36.954 23.178 0.845  5.611  5.051  C10  3CM 13 
3CM C20  C20  C 0 1 N N R 4.965  36.480 21.713 0.259  5.756  3.646  C20  3CM 14 
3CM C30  C30  C 0 1 N N R 6.313  35.764 21.603 0.593  4.544  2.776  C30  3CM 15 
3CM C40  C40  C 0 1 N N S 7.405  36.759 21.988 2.080  4.199  2.856  C40  3CM 16 
3CM C50  C50  C 0 1 N N R 7.216  37.245 23.405 2.543  4.124  4.313  C50  3CM 17 
3CM C60  C60  C 0 1 N N N 8.250  38.292 23.850 4.048  3.896  4.418  C60  3CM 18 
3CM O10  O10  O 0 1 N N N 3.613  37.641 23.337 0.615  6.834  5.749  O10  3CM 19 
3CM O20  O20  O 0 1 N N N 3.914  35.605 21.372 -1.159 5.897  3.732  O20  3CM 20 
3CM O30  O30  O 0 1 N N N 6.492  35.316 20.263 0.245  4.826  1.420  O30  3CM 21 
3CM O50  O50  O 0 1 N N N 5.920  37.851 23.534 2.245  5.350  4.983  O50  3CM 22 
3CM O60  O60  O 0 1 N N N 8.387  38.229 25.292 4.402  3.849  5.787  O60  3CM 23 
3CM C11  C11  C 0 1 N N N 3.013  37.465 24.637 1.133  6.779  7.069  C11  3CM 24 
3CM C21  C21  C 0 1 N N N 1.603  37.991 24.562 0.840  8.099  7.768  C21  3CM 25 
3CM C31  C31  C 0 1 N N N 0.769  36.977 25.344 1.387  8.116  9.192  C31  3CM 26 
3CM C12  C12  C 0 1 N N N -0.702 37.150 25.020 1.129  9.459  9.875  C12  3CM 27 
3CM C22  C22  C 0 1 N N N -1.497 37.226 26.313 1.835  10.594 9.122  C22  3CM 28 
3CM C32  C32  C 0 1 N N N -2.838 36.539 26.348 1.636  11.940 9.815  C32  3CM 29 
3CM C42  C42  C 0 1 N N N -3.567 36.388 25.001 2.073  11.890 11.276 C42  3CM 30 
3CM C52  C52  C 0 1 N N N -2.660 35.773 23.925 1.377  10.763 12.032 C52  3CM 31 
3CM C62  C62  C 0 1 N N N -1.136 36.045 24.067 1.576  9.415  11.342 C62  3CM 32 
3CM HO6  HO6  H 0 1 N N N 12.828 37.965 22.113 6.422  4.601  0.823  HO6  3CM 33 
3CM H61  1H6  H 0 1 N N N 11.828 37.680 24.456 6.353  2.933  -0.437 H61  3CM 34 
3CM H62A 2H6  H 0 0 N N N 12.954 36.270 24.312 6.924  1.884  0.887  H62A 3CM 35 
3CM H5   H5   H 0 1 N N N 10.548 35.903 23.573 4.723  2.021  1.958  H5   3CM 36 
3CM H1   H1   H 0 1 N N N 9.398  37.386 20.397 2.018  4.003  0.533  H1   3CM 37 
3CM H40  H40  H 0 1 N N N 7.357  37.628 21.316 2.664  4.952  2.312  H40  3CM 38 
3CM H30  H30  H 0 1 N N N 6.356  34.891 22.271 -0.015 3.679  3.068  H30  3CM 39 
3CM HO30 HO30 H 0 0 N N N 6.532  36.066 19.681 -0.545 4.300  1.226  HO30 3CM 40 
3CM H20  H20  H 0 1 N N N 4.908  37.333 21.021 0.633  6.672  3.174  H20  3CM 41 
3CM HO20 HO20 H 0 0 N N N 3.401  35.408 22.147 -1.367 6.782  3.396  HO20 3CM 42 
3CM H10  H10  H 0 1 N N N 4.878  36.070 23.832 0.340  4.813  5.609  H10  3CM 43 
3CM H111 1H11 H 0 0 N N N 3.005  36.399 24.909 2.211  6.598  7.012  H111 3CM 44 
3CM H112 2H11 H 0 0 N N N 3.587  38.007 25.403 0.659  5.945  7.595  H112 3CM 45 
3CM H211 1H21 H 0 0 N N N 1.530  38.993 25.010 -0.243 8.275  7.774  H211 3CM 46 
3CM H212 2H21 H 0 0 N N N 1.256  38.100 23.524 1.273  8.922  7.185  H212 3CM 47 
3CM H311 1H31 H 0 0 N N N 1.084  35.960 25.069 2.465  7.921  9.180  H311 3CM 48 
3CM H312 2H31 H 0 0 N N N 0.922  37.140 26.421 0.919  7.318  9.781  H312 3CM 49 
3CM H12  H12  H 0 1 N N N -0.896 38.097 24.495 0.047  9.642  9.846  H12  3CM 50 
3CM H6   H6   H 0 1 N N N -1.110 37.761 27.193 1.452  10.654 8.096  H6   3CM 51 
3CM H7   H7   H 0 1 N N N -3.273 36.164 27.286 0.578  12.226 9.760  H7   3CM 52 
3CM H421 1H42 H 0 0 N N N -3.891 37.383 24.662 3.160  11.748 11.327 H421 3CM 53 
3CM H422 2H42 H 0 0 N N N -4.425 35.716 25.150 1.854  12.849 11.759 H422 3CM 54 
3CM H8   H8   H 0 1 N N N -3.077 35.175 23.101 1.764  10.713 13.056 H8   3CM 55 
3CM H9   H9   H 0 1 N N N -0.398 35.447 23.512 2.635  9.132  11.399 H9   3CM 56 
3CM H50  H50  H 0 1 N N N 7.335  36.356 24.042 2.044  3.295  4.834  H50  3CM 57 
3CM H601 1H60 H 0 0 N N N 9.220  38.080 23.376 4.582  4.714  3.935  H601 3CM 58 
3CM H602 2H60 H 0 0 N N N 7.917  39.297 23.550 4.315  2.952  3.943  H602 3CM 59 
3CM HO60 HO60 H 0 0 N N N 9.308  38.215 25.523 4.131  4.695  6.182  HO60 3CM 60 
3CM H2   H2   H 0 1 N N N 11.172 35.700 19.643 2.099  2.187  -1.062 H2   3CM 61 
3CM HO2  HO2  H 0 1 N N N 8.511  34.680 19.986 0.309  2.465  0.609  HO2  3CM 62 
3CM H3   H3   H 0 1 N N N 10.110 34.017 21.971 2.721  0.227  1.203  H3   3CM 63 
3CM HO3  HO3  H 0 1 N N N 11.583 33.525 19.657 3.376  -0.477 -1.268 HO3  3CM 64 
3CM H4   H4   H 0 1 N N N 12.807 35.378 21.545 4.632  1.173  -1.001 H4   3CM 65 
3CM HO4  HO4  H 0 1 N N N 12.582 33.295 22.759 4.832  -0.367 1.362  HO4  3CM 66 
3CM H22  H22  H 0 1 N N N -1.115 37.753 27.175 2.909  10.380 9.048  H22  3CM 67 
3CM H32  H32  H 0 1 N N N -3.265 36.172 27.270 2.202  12.714 9.287  H32  3CM 68 
3CM H52  H52  H 0 1 N N N -3.059 35.183 23.113 0.304  10.980 12.105 H52  3CM 69 
3CM H62  H62  H 0 1 N N N -0.411 35.471 23.509 1.012  8.645  11.881 H62  3CM 70 
# 
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 
3CM C1  O5   SING N N 1  
3CM C1  H1   SING N N 2  
3CM C1  O1   SING N N 3  
3CM C1  C2   SING N N 4  
3CM C2  H2   SING N N 5  
3CM C2  O2   SING N N 6  
3CM C2  C3   SING N N 7  
3CM C3  H3   SING N N 8  
3CM C3  O3   SING N N 9  
3CM C3  C4   SING N N 10 
3CM C4  C5   SING N N 11 
3CM C4  H4   SING N N 12 
3CM C4  O4   SING N N 13 
3CM C5  C6   SING N N 14 
3CM C5  H5   SING N N 15 
3CM C5  O5   SING N N 16 
3CM C6  O6   SING N N 17 
3CM C6  H61  SING N N 18 
3CM C6  H62A SING N N 19 
3CM O2  HO2  SING N N 20 
3CM O3  HO3  SING N N 21 
3CM O6  HO6  SING N N 22 
3CM O1  C40  SING N N 23 
3CM O4  HO4  SING N N 24 
3CM C10 C20  SING N N 25 
3CM C10 H10  SING N N 26 
3CM C10 O10  SING N N 27 
3CM C10 O50  SING N N 28 
3CM C20 C30  SING N N 29 
3CM C20 H20  SING N N 30 
3CM C20 O20  SING N N 31 
3CM C30 C40  SING N N 32 
3CM C30 H30  SING N N 33 
3CM C30 O30  SING N N 34 
3CM C40 H40  SING N N 35 
3CM C40 C50  SING N N 36 
3CM C50 O50  SING N N 37 
3CM C50 H50  SING N N 38 
3CM C50 C60  SING N N 39 
3CM C60 H601 SING N N 40 
3CM C60 H602 SING N N 41 
3CM C60 O60  SING N N 42 
3CM O10 C11  SING N N 43 
3CM O20 HO20 SING N N 44 
3CM O30 HO30 SING N N 45 
3CM O60 HO60 SING N N 46 
3CM C11 H111 SING N N 47 
3CM C11 H112 SING N N 48 
3CM C11 C21  SING N N 49 
3CM C21 H211 SING N N 50 
3CM C21 H212 SING N N 51 
3CM C21 C31  SING N N 52 
3CM C31 H311 SING N N 53 
3CM C31 H312 SING N N 54 
3CM C31 C12  SING N N 55 
3CM C12 H12  SING N N 56 
3CM C12 C22  SING N N 57 
3CM C12 C62  SING N N 58 
3CM C22 H6   SING N N 59 
3CM C22 C32  SING N N 60 
3CM C22 H22  SING N N 61 
3CM C32 H7   SING N N 62 
3CM C32 C42  SING N N 63 
3CM C32 H32  SING N N 64 
3CM C42 H421 SING N N 65 
3CM C42 H422 SING N N 66 
3CM C42 C52  SING N N 67 
3CM C52 H8   SING N N 68 
3CM C52 C62  SING N N 69 
3CM C52 H52  SING N N 70 
3CM C62 H9   SING N N 71 
3CM C62 H62  SING N N 72 
# 
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 
3CM SMILES           ACDLabs              10.04 O(CCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO                                                                                                                             
3CM InChI            InChI                1.02b InChI=1/C21H38O11/c22-9-12-14(24)15(25)17(27)21(30-12)32-19-13(10-23)31-20(18(28)16(19)26)29-8-4-7-11-5-2-1-3-6-11/h11-28H,1-10H2/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21-/m1/s1 
3CM InChIKey         InChI                1.02b FDBLAHXBTQUZSM-ZESVGKPKBQ                                                                                                                                                        
3CM SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O                                                                                   
3CM SMILES           CACTVS               3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O                                                                                                 
3CM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)CCCO[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                                                                            
3CM SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)CCCOC2C(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 
3CM "SYSTEMATIC NAME" ACDLabs              10.04 "3-cyclohexylpropyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside"                                                                       
3CM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(3-cyclohexylpropoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
