data_4GC
# 
_chem_comp.id                                    4GC 
_chem_comp.name                                  "Beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose" 
_chem_comp.type                                  "D-saccharide 1,4 and 1,4 linking"
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C24 H42 O21" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-11 
_chem_comp.pdbx_modified_date                    2009-01-06 
_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                        666.578 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4GC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2BVW 
_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 
4GC C1A  C1A  C 0 1 N N R 4.251  -24.652 4.135  9.043   0.531  0.362  C1A  4GC 1  
4GC C2A  C2A  C 0 1 N N R 4.240  -23.680 5.300  7.878   1.508  0.541  C2A  4GC 2  
4GC C3A  C3A  C 0 1 N N R 3.220  -22.575 5.037  6.595   0.715  0.812  C3A  4GC 3  
4GC C4A  C4A  C 0 1 N N S 3.430  -21.888 3.682  6.361   -0.265 -0.341 C4A  4GC 4  
4GC C5A  C5A  C 0 1 N N R 3.611  -22.952 2.579  7.585   -1.173 -0.485 C5A  4GC 5  
4GC C6A  C6A  C 0 1 N N N 4.038  -22.293 1.270  7.384   -2.116 -1.673 C6A  4GC 6  
4GC O1Y  O1Y  O 0 1 N N N 3.291  -25.157 4.040  9.236   -0.206 1.571  O1Y  4GC 7  
4GC O2A  O2A  O 0 1 N N N 3.871  -24.397 6.483  8.146   2.375  1.644  O2A  4GC 8  
4GC O3A  O3A  O 0 1 N N N 3.296  -21.680 6.106  5.489   1.615  0.907  O3A  4GC 9  
4GC O4A  O4A  O 0 1 N N N 2.274  -21.118 3.296  5.206   -1.061 -0.064 O4A  4GC 10 
4GC O5A  O5A  O 0 1 N N N 4.592  -23.901 2.939  8.747   -0.372 -0.705 O5A  4GC 11 
4GC O6A  O6A  O 0 1 N N N 4.072  -23.352 0.276  8.472   -3.041 -1.737 O6A  4GC 12 
4GC C1B  C1B  C 0 1 N N S 2.344  -19.738 3.420  3.984   -0.501 -0.550 C1B  4GC 13 
4GC C2B  C2B  C 0 1 N N R 1.166  -19.120 2.669  2.839   -1.488 -0.310 C2B  4GC 14 
4GC C3B  C3B  C 0 1 N N R 1.213  -17.628 2.883  1.525   -0.857 -0.778 C3B  4GC 15 
4GC C4B  C4B  C 0 1 N N S 1.172  -17.288 4.355  1.315   0.468  -0.038 C4B  4GC 16 
4GC C5B  C5B  C 0 1 N N R 2.294  -18.017 5.076  2.519   1.380  -0.289 C5B  4GC 17 
4GC C6B  C6B  C 0 1 N N N 2.316  -17.828 6.560  2.345   2.681  0.496  C6B  4GC 18 
4GC O2B  O2B  O 0 1 N N N 1.297  -19.476 1.279  3.082   -2.689 -1.046 O2B  4GC 19 
4GC O3B  O3B  O 0 1 N N N 0.062  -17.138 2.153  0.440   -1.742 -0.491 O3B  4GC 20 
4GC O4B  O4B  O 0 1 N N N 1.372  -15.884 4.597  0.128   1.101  -0.519 O4B  4GC 21 
4GC O5B  O5B  O 0 1 N N N 2.146  -19.443 4.818  3.712   0.720  0.141  O5B  4GC 22 
4GC O6B  O6B  O 0 1 N N N 3.611  -18.186 7.039  3.409   3.579  0.172  O6B  4GC 23 
4GC C1C  C1C  C 0 1 N N S 0.399  -15.069 5.216  -1.055  0.739  0.196  C1C  4GC 24 
4GC C2C  C2C  C 0 1 N N R 1.091  -13.740 5.482  -2.236  1.565  -0.320 C2C  4GC 25 
4GC C3C  C3C  C 0 1 N N R 0.087  -12.758 6.065  -3.511  1.129  0.409  C3C  4GC 26 
4GC C4C  C4C  C 0 1 N N S -1.120 -12.656 5.153  -3.717  -0.375 0.199  C4C  4GC 27 
4GC C5C  C5C  C 0 1 N N R -1.683 -14.023 4.813  -2.479  -1.126 0.694  C5C  4GC 28 
4GC C6C  C6C  C 0 1 N N N -2.788 -14.013 3.789  -2.652  -2.623 0.433  C6C  4GC 29 
4GC O2C  O2C  O 0 1 N N N 2.200  -13.902 6.383  -1.995  2.951  -0.071 O2C  4GC 30 
4GC O3C  O3C  O 0 1 N N N 0.810  -11.525 6.235  -4.631  1.843  -0.118 O3C  4GC 31 
4GC O4C  O4C  O 0 1 N N N -2.203 -11.912 5.750  -4.864  -0.807 0.934  O4C  4GC 32 
4GC O5C  O5C  O 0 1 N N N -0.628 -14.828 4.249  -1.325  -0.651 -0.002 O5C  4GC 33 
4GC O6C  O6C  O 0 1 N N N -3.396 -15.322 3.768  -1.550  -3.336 0.999  O6C  4GC 34 
4GC C1D  C1D  C 0 1 N N S -2.293 -10.570 5.303  -6.087  -0.734 0.199  C1D  4GC 35 
4GC C2D  C2D  C 0 1 N N R -3.662 -10.064 5.793  -7.221  -1.334 1.034  C2D  4GC 36 
4GC C3D  C3D  C 0 1 N N S -3.784 -8.600  5.489  -8.538  -1.198 0.264  C3D  4GC 37 
4GC C4D  C4D  C 0 1 N N S -2.632 -7.792  6.032  -8.776  0.279  -0.062 C4D  4GC 38 
4GC C5D  C5D  C 0 1 N N R -1.289 -8.396  5.542  -7.582  0.817  -0.855 C5D  4GC 39 
4GC C6D  C6D  C 0 1 N N N -0.124 -7.713  6.101  -7.784  2.308  -1.134 C6D  4GC 40 
4GC O2D  O2D  O 0 1 N N N -4.670 -10.795 5.112  -6.953  -2.716 1.281  O2D  4GC 41 
4GC O3D  O3D  O 0 1 N N N -5.015 -8.053  5.912  -9.614  -1.689 1.067  O3D  4GC 42 
4GC O4D  O4D  O 0 1 N N N -2.680 -6.435  5.631  -9.966  0.410  -0.843 O4D  4GC 43 
4GC O5D  O5D  O 0 1 N N N -1.294 -9.789  5.951  -6.386  0.632  -0.096 O5D  4GC 44 
4GC O6D  O6D  O 0 1 N N N 1.119  -8.323  5.808  -6.729  2.783  -1.972 O6D  4GC 45 
4GC H2A  H2A  H 0 1 N N N 5.235  -23.228 5.423  7.756   2.099  -0.367 H2A  4GC 46 
4GC H3A  H3A  H 0 1 N N N 2.209  -23.004 4.973  6.699   0.163  1.746  H3A  4GC 47 
4GC H4A  H4A  H 0 1 N N N 4.312  -21.240 3.788  6.208   0.290  -1.266 H4A  4GC 48 
4GC H5A  H5A  H 0 1 N N N 2.643  -23.459 2.452  7.713   -1.758 0.426  H5A  4GC 49 
4GC H6A1 H6A1 H 0 0 N N N 3.321  -21.512 0.978  6.449   -2.664 -1.548 H6A1 4GC 50 
4GC H6A2 H6A2 H 0 0 N N N 5.020  -21.806 1.369  7.345   -1.536 -2.595 H6A2 4GC 51 
4GC H1Y  H1Y  H 0 1 N N N 2.923  -25.304 4.903  9.961   -0.845 1.531  H1Y  4GC 52 
4GC HOA2 HOA2 H 0 0 N N N 3.789  -25.322 6.281  8.948   2.905  1.543  HOA2 4GC 53 
4GC HOA3 HOA3 H 0 0 N N N 3.313  -22.163 6.924  5.574   2.270  1.613  HOA3 4GC 54 
4GC HOA6 HOA6 H 0 0 N N N 4.079  -22.970 -0.594 8.410   -3.671 -2.468 HOA6 4GC 55 
4GC H1B  H1B  H 0 1 N N N 3.299  -19.354 3.033  4.075   -0.302 -1.618 H1B  4GC 56 
4GC H2B  H2B  H 0 1 N N N 0.194  -19.488 3.029  2.774   -1.719 0.753  H2B  4GC 57 
4GC H3B  H3B  H 0 1 N N N 2.144  -17.163 2.525  1.571   -0.672 -1.851 H3B  4GC 58 
4GC H4B  H4B  H 0 1 N N N 0.178  -17.586 4.719  1.219   0.276  1.031  H4B  4GC 59 
4GC H5B  H5B  H 0 1 N N N 3.232  -17.593 4.689  2.590   1.603  -1.353 H5B  4GC 60 
4GC H6B1 H6B1 H 0 0 N N N 2.104  -16.777 6.806  1.391   3.139  0.234  H6B1 4GC 61 
4GC H6B2 H6B2 H 0 0 N N N 1.550  -18.460 7.033  2.363   2.467  1.564  H6B2 4GC 62 
4GC HOB2 HOB2 H 0 0 N N N 1.326  -18.687 0.751  3.902   -3.140 -0.804 HOB2 4GC 63 
4GC HOB3 HOB3 H 0 0 N N N -0.670 -17.031 2.749  0.512   -2.605 -0.922 HOB3 4GC 64 
4GC HOB6 HOB6 H 0 0 N N N 4.210  -18.266 6.306  3.363   4.427  0.634  HOB6 4GC 65 
4GC H1C  H1C  H 0 1 N N N -0.015 -15.521 6.129  -0.911  0.934  1.258  H1C  4GC 66 
4GC H2C  H2C  H 0 1 N N N 1.483  -13.352 4.530  -2.355  1.401  -1.391 H2C  4GC 67 
4GC H3C  H3C  H 0 1 N N N -0.324 -13.070 7.037  -3.412  1.338  1.474  H3C  4GC 68 
4GC H4C  H4C  H 0 1 N N N -0.750 -12.141 4.254  -3.866  -0.577 -0.862 H4C  4GC 69 
4GC H5C  H5C  H 0 1 N N N -2.094 -14.412 5.756  -2.354  -0.955 1.764  H5C  4GC 70 
4GC H6C1 H6C1 H 0 0 N N N -3.539 -13.256 4.057  -3.580  -2.967 0.889  H6C1 4GC 71 
4GC H6C2 H6C2 H 0 0 N N N -2.383 -13.767 2.796  -2.687  -2.803 -0.642 H6C2 4GC 72 
4GC HOC2 HOC2 H 0 0 N N N 3.009  -13.938 5.887  -1.199  3.295  -0.499 HOC2 4GC 73 
4GC HOC3 HOC3 H 0 0 N N N 0.969  -11.376 7.160  -4.564  2.803  -0.025 HOC3 4GC 74 
4GC HOC6 HOC6 H 0 0 N N N -3.530 -15.595 2.868  -1.594  -4.293 0.871  HOC6 4GC 75 
4GC H1D  H1D  H 0 1 N N N -2.169 -10.500 4.212  -5.986  -1.293 -0.732 H1D  4GC 76 
4GC H2D  H2D  H 0 1 N N N -3.768 -10.207 6.878  -7.296  -0.802 1.982  H2D  4GC 77 
4GC H3D  H3D  H 0 1 N N N -3.750 -8.533  4.392  -8.481  -1.772 -0.661 H3D  4GC 78 
4GC H4D  H4D  H 0 1 N N N -2.709 -7.830  7.129  -8.883  0.844  0.863  H4D  4GC 79 
4GC H5D  H5D  H 0 1 N N N -1.209 -8.281  4.451  -7.501  0.278  -1.799 H5D  4GC 80 
4GC H6D1 H6D1 H 0 0 N N N -0.103 -6.694  5.688  -8.741  2.457  -1.634 H6D1 4GC 81 
4GC H6D2 H6D2 H 0 0 N N N -0.238 -7.745  7.195  -7.776  2.857  -0.193 H6D2 4GC 82 
4GC HOD2 HOD2 H 0 0 N N N -5.397 -10.958 5.702  -6.129  -2.877 1.762  HOD2 4GC 83 
4GC HOD3 HOD3 H 0 0 N N N -5.000 -7.930  6.854  -9.525  -2.619 1.317  HOD3 4GC 84 
4GC HOD4 HOD4 H 0 0 N N N -2.691 -5.877  6.400  -10.763 0.084  -0.403 HOD4 4GC 85 
4GC HOD6 HOD6 H 0 0 N N N 1.192  -8.460  4.871  -6.793  3.723  -2.190 HOD6 4GC 86 
4GC H1A  H1A  H 0 1 N N N 4.997  -25.444 4.298  9.951   1.087  0.127  H1A  4GC 87 
# 
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 
4GC C1A C2A  SING N N 1  
4GC C1A O1Y  SING N N 2  
4GC C1A O5A  SING N N 3  
4GC C2A C3A  SING N N 4  
4GC C2A O2A  SING N N 5  
4GC C2A H2A  SING N N 6  
4GC C3A C4A  SING N N 7  
4GC C3A O3A  SING N N 8  
4GC C3A H3A  SING N N 9  
4GC C4A C5A  SING N N 10 
4GC C4A O4A  SING N N 11 
4GC C4A H4A  SING N N 12 
4GC C5A C6A  SING N N 13 
4GC C5A O5A  SING N N 14 
4GC C5A H5A  SING N N 15 
4GC C6A O6A  SING N N 16 
4GC C6A H6A1 SING N N 17 
4GC C6A H6A2 SING N N 18 
4GC O1Y H1Y  SING N N 19 
4GC O2A HOA2 SING N N 20 
4GC O3A HOA3 SING N N 21 
4GC O4A C1B  SING N N 22 
4GC O6A HOA6 SING N N 23 
4GC C1B C2B  SING N N 24 
4GC C1B O5B  SING N N 25 
4GC C1B H1B  SING N N 26 
4GC C2B C3B  SING N N 27 
4GC C2B O2B  SING N N 28 
4GC C2B H2B  SING N N 29 
4GC C3B C4B  SING N N 30 
4GC C3B O3B  SING N N 31 
4GC C3B H3B  SING N N 32 
4GC C4B C5B  SING N N 33 
4GC C4B O4B  SING N N 34 
4GC C4B H4B  SING N N 35 
4GC C5B C6B  SING N N 36 
4GC C5B O5B  SING N N 37 
4GC C5B H5B  SING N N 38 
4GC C6B O6B  SING N N 39 
4GC C6B H6B1 SING N N 40 
4GC C6B H6B2 SING N N 41 
4GC O2B HOB2 SING N N 42 
4GC O3B HOB3 SING N N 43 
4GC O4B C1C  SING N N 44 
4GC O6B HOB6 SING N N 45 
4GC C1C C2C  SING N N 46 
4GC C1C O5C  SING N N 47 
4GC C1C H1C  SING N N 48 
4GC C2C C3C  SING N N 49 
4GC C2C O2C  SING N N 50 
4GC C2C H2C  SING N N 51 
4GC C3C C4C  SING N N 52 
4GC C3C O3C  SING N N 53 
4GC C3C H3C  SING N N 54 
4GC C4C C5C  SING N N 55 
4GC C4C O4C  SING N N 56 
4GC C4C H4C  SING N N 57 
4GC C5C C6C  SING N N 58 
4GC C5C O5C  SING N N 59 
4GC C5C H5C  SING N N 60 
4GC C6C O6C  SING N N 61 
4GC C6C H6C1 SING N N 62 
4GC C6C H6C2 SING N N 63 
4GC O2C HOC2 SING N N 64 
4GC O3C HOC3 SING N N 65 
4GC O4C C1D  SING N N 66 
4GC O6C HOC6 SING N N 67 
4GC C1D C2D  SING N N 68 
4GC C1D O5D  SING N N 69 
4GC C1D H1D  SING N N 70 
4GC C2D C3D  SING N N 71 
4GC C2D O2D  SING N N 72 
4GC C2D H2D  SING N N 73 
4GC C3D C4D  SING N N 74 
4GC C3D O3D  SING N N 75 
4GC C3D H3D  SING N N 76 
4GC C4D C5D  SING N N 77 
4GC C4D O4D  SING N N 78 
4GC C4D H4D  SING N N 79 
4GC C5D C6D  SING N N 80 
4GC C5D O5D  SING N N 81 
4GC C5D H5D  SING N N 82 
4GC C6D O6D  SING N N 83 
4GC C6D H6D1 SING N N 84 
4GC C6D H6D2 SING N N 85 
4GC O2D HOD2 SING N N 86 
4GC O3D HOD3 SING N N 87 
4GC O4D HOD4 SING N N 88 
4GC O6D HOD6 SING N N 89 
4GC C1A H1A  SING N N 90 
# 
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 
4GC SMILES           ACDLabs              10.04 O(C2C(OC(OC1C(O)C(O)C(O)OC1CO)C(O)C2O)CO)C4OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)CO 
4GC InChI            InChI                1.02b 
InChI=1/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+/m1/s1 
4GC InChIKey         InChI                1.02b LUEWUZLMQUOBSB-JHIGRJAOBL 
4GC SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]1O 
4GC SMILES           CACTVS               3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O)O[CH]4CO)[CH](O)[CH](O)[CH]1O 
4GC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O 
4GC SMILES           "OpenEye OEToolkits" 1.5.0 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)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 
4GC "SYSTEMATIC NAME" ACDLabs              10.04 beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose 
4GC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol 
# 
