data_MA4
# 
_chem_comp.id                                    MA4 
_chem_comp.name                                  CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H44 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        508.600 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MA4 
_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        1SHV 
_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 
MA4 C1   C1   C 0 1 N N R 35.964 25.136 2.659  -0.614 0.198  -5.267 C1   MA4 1  
MA4 C2   C2   C 0 1 N N R 36.473 24.530 1.502  -0.576 -0.670 -6.526 C2   MA4 2  
MA4 C3   C3   C 0 1 N N S 36.377 23.126 1.408  0.831  -1.255 -6.687 C3   MA4 3  
MA4 C4   C4   C 0 1 N N S 36.577 22.385 2.576  1.845  -0.107 -6.655 C4   MA4 4  
MA4 C5   C5   C 0 1 N N R 36.257 22.965 3.824  1.625  0.717  -5.384 C5   MA4 5  
MA4 C6   C6   C 0 1 N N N 36.790 22.351 5.102  2.656  1.845  -5.325 C6   MA4 6  
MA4 O2   O2   O 0 1 N N N 35.954 25.183 0.336  -1.526 -1.730 -6.405 O2   MA4 7  
MA4 O3   O3   O 0 1 N N N 37.176 22.582 0.342  0.923  -1.946 -7.934 O3   MA4 8  
MA4 O5   O5   O 0 1 N N N 36.456 24.438 3.838  0.312  1.274  -5.394 O5   MA4 9  
MA4 O6   O6   O 0 1 N N N 38.207 22.512 5.154  2.454  2.614  -4.138 O6   MA4 10 
MA4 O1   O1   O 0 1 N N N 34.537 25.036 2.648  -0.265 -0.597 -4.132 O1   MA4 11 
MA4 O4   O4   O 0 1 N N N 35.943 21.099 2.459  3.171  -0.640 -6.654 O4   MA4 12 
MA4 C10  C10  C 0 1 N N R 31.380 27.552 3.096  -1.657 -0.010 -0.301 C10  MA4 13 
MA4 C20  C20  C 0 1 N N R 32.229 27.707 1.979  -2.603 0.474  -1.402 C20  MA4 14 
MA4 C30  C30  C 0 1 N N R 33.222 26.745 1.772  -2.192 -0.168 -2.731 C30  MA4 15 
MA4 C40  C40  C 0 1 N N S 33.926 26.297 2.904  -0.706 0.116  -2.975 C40  MA4 16 
MA4 C50  C50  C 0 1 N N R 33.266 26.271 4.158  0.097  -0.338 -1.755 C50  MA4 17 
MA4 C60  C60  C 0 1 N N N 34.050 26.116 5.448  1.586  -0.086 -2.002 C60  MA4 18 
MA4 O10  O10  O 0 1 N N N 30.543 28.730 3.272  -2.051 0.560  0.948  O10  MA4 19 
MA4 O20  O20  O 0 1 N N N 31.514 27.991 0.776  -3.944 0.096  -1.083 O20  MA4 20 
MA4 O30  O30  O 0 1 N N N 34.111 27.142 0.703  -2.968 0.385  -3.796 O30  MA4 21 
MA4 O50  O50  O 0 1 N N N 32.215 27.314 4.305  -0.321 0.387  -0.602 O50  MA4 22 
MA4 O60  O60  O 0 1 N N N 34.815 27.283 5.710  2.341  -0.562 -0.887 O60  MA4 23 
MA4 C11  C11  C 0 1 N N N 29.588 28.534 4.324  -1.135 0.074  1.931  C11  MA4 24 
MA4 C21  C21  C 0 1 N N N 28.184 28.709 3.759  -1.503 0.650  3.300  C21  MA4 25 
MA4 C31  C31  C 0 1 N N N 27.190 28.835 4.904  -0.523 0.129  4.353  C31  MA4 26 
MA4 C41  C41  C 0 1 N N N 25.854 28.220 4.483  -0.890 0.706  5.722  C41  MA4 27 
MA4 C51  C51  C 0 1 N N N 25.199 27.571 5.699  0.089  0.185  6.774  C51  MA4 28 
MA4 C61  C61  C 0 1 N N N 23.874 28.281 6.000  -0.278 0.762  8.143  C61  MA4 29 
MA4 C12  C12  C 0 1 N N N 23.271 27.727 7.296  0.702  0.241  9.196  C12  MA4 30 
MA4 C22  C22  C 0 1 N N N 24.308 27.823 8.430  0.334  0.817  10.565 C22  MA4 31 
MA4 C32  C32  C 0 1 N N N 23.942 26.872 9.582  1.314  0.296  11.618 C32  MA4 32 
MA4 C42  C42  C 0 1 N N N 22.437 26.558 9.560  1.241  -1.230 11.671 C42  MA4 33 
MA4 C52  C52  C 0 1 N N N 22.082 25.745 8.307  1.609  -1.807 10.303 C52  MA4 34 
MA4 C62  C62  C 0 1 N N N 22.861 26.261 7.087  0.628  -1.286 9.250  C62  MA4 35 
MA4 H11  1H1  H 0 1 N N N 36.286 26.203 2.684  -1.619 0.599  -5.133 H11  MA4 36 
MA4 H21  1H2  H 0 1 N N N 37.575 24.679 1.577  -0.818 -0.060 -7.397 H21  MA4 37 
MA4 H31  1H3  H 0 1 N N N 35.292 23.002 1.179  1.034  -1.947 -5.869 H31  MA4 38 
MA4 H41  1H4  H 0 1 N N N 37.689 22.320 2.622  1.707  0.526  -7.531 H41  MA4 39 
MA4 H51  1H5  H 0 1 N N N 35.175 22.699 3.869  1.740  0.075  -4.511 H51  MA4 40 
MA4 H61  1H6  H 0 1 N N N 36.286 22.761 6.008  2.542  2.488  -6.198 H61  MA4 41 
MA4 H62  2H6  H 0 1 N N N 36.482 21.285 5.217  3.660  1.420  -5.316 H62  MA4 42 
MA4 HO2  HO2  H 0 1 N N N 36.299 24.772 -0.448 -2.394 -1.317 -6.300 HO2  MA4 43 
MA4 HO3  HO3  H 0 1 N N N 37.111 21.636 0.278  0.260  -2.650 -7.914 HO3  MA4 44 
MA4 HO6  HO6  H 0 1 N N N 38.541 22.126 5.955  3.122  3.313  -4.140 HO6  MA4 45 
MA4 HO4  HO4  H 0 1 N N N 36.078 20.595 3.252  3.264  -1.157 -7.466 HO4  MA4 46 
MA4 H101 1H10 H 0 0 N N N 30.704 26.679 2.933  -1.705 -1.097 -0.234 H101 MA4 47 
MA4 H201 1H20 H 0 0 N N N 32.817 28.605 2.277  -2.539 1.558  -1.486 H201 MA4 48 
MA4 H301 1H30 H 0 0 N N N 32.650 25.836 1.470  -2.354 -1.245 -2.683 H301 MA4 49 
MA4 H401 1H40 H 0 0 N N N 34.674 27.111 3.043  -0.560 1.185  -3.130 H401 MA4 50 
MA4 H501 1H50 H 0 0 N N N 32.812 25.257 4.052  -0.066 -1.403 -1.592 H501 MA4 51 
MA4 H601 1H60 H 0 0 N N N 33.388 25.853 6.306  1.899  -0.612 -2.904 H601 MA4 52 
MA4 H602 2H60 H 0 0 N N N 34.683 25.198 5.439  1.758  0.982  -2.127 H602 MA4 53 
MA4 HO20 HO20 H 0 0 N N N 32.085 28.095 0.024  -4.161 0.521  -0.242 HO20 MA4 54 
MA4 HO30 HO30 H 0 0 N N N 34.785 26.488 0.562  -3.893 0.183  -3.602 HO30 MA4 55 
MA4 HO60 HO60 H 0 0 N N N 35.305 27.186 6.517  3.272  -0.384 -1.083 HO60 MA4 56 
MA4 H111 1H11 H 0 0 N N N 29.719 27.553 4.839  -1.187 -1.013 1.969  H111 MA4 57 
MA4 H112 2H11 H 0 0 N N N 29.778 29.197 5.199  -0.123 0.380  1.668  H112 MA4 58 
MA4 H211 1H21 H 0 0 N N N 28.119 29.565 3.048  -1.451 1.738  3.262  H211 MA4 59 
MA4 H212 2H21 H 0 0 N N N 27.909 27.893 3.050  -2.515 0.344  3.563  H212 MA4 60 
MA4 H311 1H31 H 0 0 N N N 27.578 28.394 5.851  -0.575 -0.958 4.391  H311 MA4 61 
MA4 H312 2H31 H 0 0 N N N 27.079 29.887 5.253  0.489  0.436  4.090  H312 MA4 62 
MA4 H411 1H41 H 0 0 N N N 25.184 28.959 3.984  -0.838 1.794  5.683  H411 MA4 63 
MA4 H412 2H41 H 0 0 N N N 25.963 27.509 3.630  -1.903 0.400  5.985  H412 MA4 64 
MA4 H511 1H51 H 0 0 N N N 25.069 26.470 5.572  0.037  -0.902 6.813  H511 MA4 65 
MA4 H512 2H51 H 0 0 N N N 25.877 27.549 6.583  1.101  0.491  6.511  H512 MA4 66 
MA4 H611 1H61 H 0 0 N N N 23.990 29.389 6.031  -0.226 1.850  8.105  H611 MA4 67 
MA4 H612 2H61 H 0 0 N N N 23.160 28.217 5.145  -1.290 0.455  8.406  H612 MA4 68 
MA4 H121 1H12 H 0 0 N N N 22.370 28.324 7.571  1.714  0.547  8.933  H121 MA4 69 
MA4 H221 1H22 H 0 0 N N N 25.344 27.643 8.059  0.386  1.905  10.527 H221 MA4 70 
MA4 H222 2H22 H 0 0 N N N 24.436 28.872 8.784  -0.678 0.511  10.828 H222 MA4 71 
MA4 H321 1H32 H 0 0 N N N 24.560 25.944 9.566  2.327  0.603  11.354 H321 MA4 72 
MA4 H322 2H32 H 0 0 N N N 24.268 27.272 10.570 1.052  0.707  12.593 H322 MA4 73 
MA4 H421 1H42 H 0 0 N N N 22.104 26.048 10.494 1.939  -1.601 12.421 H421 MA4 74 
MA4 H422 2H42 H 0 0 N N N 21.817 27.481 9.646  0.229  -1.536 11.934 H422 MA4 75 
MA4 H521 1H52 H 0 0 N N N 22.237 24.652 8.465  2.621  -1.500 10.039 H521 MA4 76 
MA4 H522 2H52 H 0 0 N N N 20.982 25.731 8.120  1.557  -2.895 10.341 H522 MA4 77 
MA4 H621 1H62 H 0 0 N N N 22.290 26.120 6.139  -0.383 -1.592 9.513  H621 MA4 78 
MA4 H622 2H62 H 0 0 N N N 23.737 25.614 6.849  0.890  -1.696 8.275  H622 MA4 79 
# 
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 
MA4 C1  C2   SING N N 1  
MA4 C1  O5   SING N N 2  
MA4 C1  O1   SING N N 3  
MA4 C1  H11  SING N N 4  
MA4 C2  C3   SING N N 5  
MA4 C2  O2   SING N N 6  
MA4 C2  H21  SING N N 7  
MA4 C3  C4   SING N N 8  
MA4 C3  O3   SING N N 9  
MA4 C3  H31  SING N N 10 
MA4 C4  C5   SING N N 11 
MA4 C4  O4   SING N N 12 
MA4 C4  H41  SING N N 13 
MA4 C5  C6   SING N N 14 
MA4 C5  O5   SING N N 15 
MA4 C5  H51  SING N N 16 
MA4 C6  O6   SING N N 17 
MA4 C6  H61  SING N N 18 
MA4 C6  H62  SING N N 19 
MA4 O2  HO2  SING N N 20 
MA4 O3  HO3  SING N N 21 
MA4 O6  HO6  SING N N 22 
MA4 O1  C40  SING N N 23 
MA4 O4  HO4  SING N N 24 
MA4 C10 C20  SING N N 25 
MA4 C10 O10  SING N N 26 
MA4 C10 O50  SING N N 27 
MA4 C10 H101 SING N N 28 
MA4 C20 C30  SING N N 29 
MA4 C20 O20  SING N N 30 
MA4 C20 H201 SING N N 31 
MA4 C30 C40  SING N N 32 
MA4 C30 O30  SING N N 33 
MA4 C30 H301 SING N N 34 
MA4 C40 C50  SING N N 35 
MA4 C40 H401 SING N N 36 
MA4 C50 C60  SING N N 37 
MA4 C50 O50  SING N N 38 
MA4 C50 H501 SING N N 39 
MA4 C60 O60  SING N N 40 
MA4 C60 H601 SING N N 41 
MA4 C60 H602 SING N N 42 
MA4 O10 C11  SING N N 43 
MA4 O20 HO20 SING N N 44 
MA4 O30 HO30 SING N N 45 
MA4 O60 HO60 SING N N 46 
MA4 C11 C21  SING N N 47 
MA4 C11 H111 SING N N 48 
MA4 C11 H112 SING N N 49 
MA4 C21 C31  SING N N 50 
MA4 C21 H211 SING N N 51 
MA4 C21 H212 SING N N 52 
MA4 C31 C41  SING N N 53 
MA4 C31 H311 SING N N 54 
MA4 C31 H312 SING N N 55 
MA4 C41 C51  SING N N 56 
MA4 C41 H411 SING N N 57 
MA4 C41 H412 SING N N 58 
MA4 C51 C61  SING N N 59 
MA4 C51 H511 SING N N 60 
MA4 C51 H512 SING N N 61 
MA4 C61 C12  SING N N 62 
MA4 C61 H611 SING N N 63 
MA4 C61 H612 SING N N 64 
MA4 C12 C22  SING N N 65 
MA4 C12 C62  SING N N 66 
MA4 C12 H121 SING N N 67 
MA4 C22 C32  SING N N 68 
MA4 C22 H221 SING N N 69 
MA4 C22 H222 SING N N 70 
MA4 C32 C42  SING N N 71 
MA4 C32 H321 SING N N 72 
MA4 C32 H322 SING N N 73 
MA4 C42 C52  SING N N 74 
MA4 C42 H421 SING N N 75 
MA4 C42 H422 SING N N 76 
MA4 C52 C62  SING N N 77 
MA4 C52 H521 SING N N 78 
MA4 C52 H522 SING N N 79 
MA4 C62 H621 SING N N 80 
MA4 C62 H622 SING N N 81 
# 
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 
MA4 SMILES           ACDLabs              10.04 O(CCCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO                                                                                                                                   
MA4 InChI            InChI                1.02b InChI=1/C24H44O11/c25-12-15-17(27)18(28)20(30)24(33-15)35-22-16(13-26)34-23(21(31)19(22)29)32-11-7-2-1-4-8-14-9-5-3-6-10-14/h14-31H,1-13H2/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1 
MA4 InChIKey         InChI                1.02b WUCWJXGMSXTDAV-QKMCSOCLBN                                                                                                                                                                 
MA4 SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O                                                                                         
MA4 SMILES           CACTVS               3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O                                                                                                       
MA4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)CCCCCCO[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                                                                                  
MA4 SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)CCCCCCOC2C(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 
MA4 "SYSTEMATIC NAME" ACDLabs              10.04 "6-cyclohexylhexyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside"                                                                       
MA4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(6-cyclohexylhexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
