data_B7G
# 
_chem_comp.id                                    B7G 
_chem_comp.name                                  HEPTYL-BETA-D-GLUCOPYRANOSIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H26 O6" 
_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                        278.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B7G 
_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        1QPF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
B7G C5   C5   C 0 1 N N R -6.480  42.335 109.483 -1.273 0.186  -2.566 C5   B7G 1  
B7G O5   O5   O 0 1 N N N -6.238  42.141 108.077 -0.643 -0.403 -1.431 O5   B7G 2  
B7G C1   C1   C 0 1 N N R -7.216  42.697 107.192 0.643  0.194  -1.291 C1   B7G 3  
B7G C2   C2   C 0 1 N N R -8.619  42.127 107.483 1.536  -0.221 -2.462 C2   B7G 4  
B7G C3   C3   C 0 1 N N S -8.953  42.531 108.919 0.909  0.276  -3.769 C3   B7G 5  
B7G C4   C4   C 0 1 N N S -7.940  41.902 109.861 -0.536 -0.227 -3.841 C4   B7G 6  
B7G C6   C6   C 0 1 N N N -5.416  41.482 110.214 -2.726 -0.284 -2.644 C6   B7G 7  
B7G O1   O1   O 0 1 N N N -6.798  42.506 105.814 1.236  -0.237 -0.064 O1   B7G 8  
B7G C7   C7   C 0 1 N N N -5.498  43.052 105.553 0.363  0.180  0.986  C7   B7G 9  
B7G C8   C8   C 0 1 N N N -4.969  42.734 104.140 0.943  -0.252 2.334  C8   B7G 10 
B7G C9   C9   C 0 1 N N N -3.465  43.052 103.932 0.007  0.194  3.459  C9   B7G 11 
B7G C10  C10  C 0 1 N N N -2.404  42.159 104.625 0.588  -0.238 4.807  C10  B7G 12 
B7G C11  C11  C 0 1 N N N -2.147  40.791 103.956 -0.347 0.208  5.932  C11  B7G 13 
B7G C12  C12  C 0 1 N N N -1.276  39.817 104.781 0.232  -0.225 7.280  C12  B7G 14 
B7G O2   O2   O 0 1 N N N -9.541  42.623 106.540 2.833  0.357  -2.303 O2   B7G 15 
B7G O3   O3   O 0 1 N N N -10.252 42.167 109.332 1.649  -0.228 -4.882 O3   B7G 16 
B7G O4   O4   O 0 1 N N N -8.258  42.306 111.183 -1.187 0.344  -4.977 O4   B7G 17 
B7G O6   O6   O 0 1 N N N -5.028  40.338 109.429 -3.419 0.107  -1.457 O6   B7G 18 
B7G C13  C13  C 0 1 N N N -0.913  38.521 104.023 -0.702 0.221  8.405  C13  B7G 19 
B7G H51  1H5  H 0 1 N N N -6.396  43.407 109.776 -1.248 1.272  -2.470 H51  B7G 20 
B7G H11  1H1  H 0 1 N N N -7.291  43.795 107.366 0.539  1.279  -1.281 H11  B7G 21 
B7G H21  1H2  H 0 1 N N N -8.660  41.016 107.391 1.622  -1.307 -2.489 H21  B7G 22 
B7G H31  1H3  H 0 1 N N N -8.910  43.644 108.950 0.918  1.366  -3.788 H31  B7G 23 
B7G H41  1H4  H 0 1 N N N -7.985  40.790 109.779 -0.539 -1.314 -3.928 H41  B7G 24 
B7G H61  1H6  H 0 1 N N N -4.531  42.095 110.506 -3.208 0.166  -3.512 H61  B7G 25 
B7G H62  2H6  H 0 1 N N N -5.761  41.181 111.230 -2.752 -1.369 -2.738 H62  B7G 26 
B7G H71  1H7  H 0 1 N N N -5.486  44.151 105.740 -0.616 -0.278 0.848  H71  B7G 27 
B7G H72  2H7  H 0 1 N N N -4.769  42.723 106.330 0.262  1.265  0.965  H72  B7G 28 
B7G H81  1H8  H 0 1 N N N -5.182  41.672 103.874 1.922  0.205  2.472  H81  B7G 29 
B7G H82  2H8  H 0 1 N N N -5.586  43.250 103.368 1.043  -1.337 2.354  H82  B7G 30 
B7G H91  1H9  H 0 1 N N N -3.252  43.078 102.837 -0.971 -0.264 3.321  H91  B7G 31 
B7G H92  2H9  H 0 1 N N N -3.280  44.114 104.215 -0.092 1.279  3.438  H92  B7G 32 
B7G H101 1H10 H 0 0 N N N -1.445  42.718 104.731 1.567  0.219  4.945  H101 B7G 33 
B7G H102 2H10 H 0 0 N N N -2.668  42.015 105.698 0.688  -1.324 4.827  H102 B7G 34 
B7G H111 1H11 H 0 0 N N N -3.113  40.307 103.683 -1.326 -0.250 5.794  H111 B7G 35 
B7G H112 2H11 H 0 0 N N N -1.709  40.934 102.940 -0.448 1.293  5.911  H112 B7G 36 
B7G H121 1H12 H 0 0 N N N -0.356  40.327 105.152 1.212  0.233  7.418  H121 B7G 37 
B7G H122 2H12 H 0 0 N N N -1.763  39.580 105.755 0.333  -1.310 7.300  H122 B7G 38 
B7G HO2  HO2  H 0 1 N N N -10.405 42.271 106.719 3.190  0.018  -1.470 HO2  B7G 39 
B7G HO3  HO3  H 0 1 N N N -10.459 42.418 110.224 2.550  0.113  -4.797 HO3  B7G 40 
B7G HO4  HO4  H 0 1 N N N -9.142  42.043 111.411 -0.692 0.058  -5.757 HO4  B7G 41 
B7G HO6  HO6  H 0 1 N N N -4.374  39.814 109.877 -4.328 -0.207 -1.547 HO6  B7G 42 
B7G H131 1H13 H 0 0 N N N -0.284  37.818 104.618 -0.289 -0.086 9.365  H131 B7G 43 
B7G H132 2H13 H 0 0 N N N -1.832  38.010 103.651 -0.803 1.307  8.384  H132 B7G 44 
B7G H133 3H13 H 0 0 N N N -0.425  38.757 103.048 -1.681 -0.236 8.267  H133 B7G 45 
# 
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 
B7G C5  O5   SING N N 1  
B7G C5  C4   SING N N 2  
B7G C5  C6   SING N N 3  
B7G C5  H51  SING N N 4  
B7G O5  C1   SING N N 5  
B7G C1  C2   SING N N 6  
B7G C1  O1   SING N N 7  
B7G C1  H11  SING N N 8  
B7G C2  C3   SING N N 9  
B7G C2  O2   SING N N 10 
B7G C2  H21  SING N N 11 
B7G C3  C4   SING N N 12 
B7G C3  O3   SING N N 13 
B7G C3  H31  SING N N 14 
B7G C4  O4   SING N N 15 
B7G C4  H41  SING N N 16 
B7G C6  O6   SING N N 17 
B7G C6  H61  SING N N 18 
B7G C6  H62  SING N N 19 
B7G O1  C7   SING N N 20 
B7G C7  C8   SING N N 21 
B7G C7  H71  SING N N 22 
B7G C7  H72  SING N N 23 
B7G C8  C9   SING N N 24 
B7G C8  H81  SING N N 25 
B7G C8  H82  SING N N 26 
B7G C9  C10  SING N N 27 
B7G C9  H91  SING N N 28 
B7G C9  H92  SING N N 29 
B7G C10 C11  SING N N 30 
B7G C10 H101 SING N N 31 
B7G C10 H102 SING N N 32 
B7G C11 C12  SING N N 33 
B7G C11 H111 SING N N 34 
B7G C11 H112 SING N N 35 
B7G C12 C13  SING N N 36 
B7G C12 H121 SING N N 37 
B7G C12 H122 SING N N 38 
B7G O2  HO2  SING N N 39 
B7G O3  HO3  SING N N 40 
B7G O4  HO4  SING N N 41 
B7G O6  HO6  SING N N 42 
B7G C13 H131 SING N N 43 
B7G C13 H132 SING N N 44 
B7G C13 H133 SING N N 45 
# 
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 
B7G SMILES           ACDLabs              10.04 O(CCCCCCC)C1OC(C(O)C(O)C1O)CO                                                                                   
B7G InChI            InChI                1.02b InChI=1/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1 
B7G InChIKey         InChI                1.02b NIDYWHLDTIVRJT-UJPOAAIJBB                                                                                       
B7G SMILES_CANONICAL CACTVS               3.341 CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O                                                               
B7G SMILES           CACTVS               3.341 CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O                                                                      
B7G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O                                                             
B7G SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCOC1C(C(C(C(O1)CO)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 
B7G "SYSTEMATIC NAME" ACDLabs              10.04 "heptyl beta-D-glucopyranoside"                               
B7G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-2-heptoxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
