data_VNY
# 
_chem_comp.id                                    VNY 
_chem_comp.name                                  "PARA-BIPHENYL METHYLENE C-LINKED MANNOSIDE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H24 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-07-27 
_chem_comp.pdbx_modified_date                    2016-03-04 
_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                        356.412 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VNY 
_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        5AAP 
_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 
VNY O6   O6   O 0 1 N N N 14.407 2.862  9.440  -3.729 -3.290 1.189  O6   VNY 1  
VNY C6   C6   C 0 1 N N N 15.059 2.802  10.714 -4.407 -2.057 1.441  C6   VNY 2  
VNY C5   C5   C 0 1 N N R 15.081 1.379  11.227 -3.601 -0.901 0.846  C5   VNY 3  
VNY O5   O5   O 0 1 N N N 13.718 0.986  11.342 -3.563 -1.027 -0.576 O5   VNY 4  
VNY C4   C4   C 0 1 N N S 15.852 0.434  10.312 -4.262 0.428  1.222  C4   VNY 5  
VNY O4   O4   O 0 1 N N N 17.227 0.827  10.283 -4.249 0.584  2.642  O4   VNY 6  
VNY C3   C3   C 0 1 N N R 15.756 -0.964 10.881 -3.484 1.578  0.574  C3   VNY 7  
VNY O3   O3   O 0 1 N N N 16.385 -1.874 9.972  -4.137 2.817  0.858  O3   VNY 8  
VNY C2   C2   C 0 1 N N S 14.299 -1.357 11.098 -3.439 1.358  -0.942 C2   VNY 9  
VNY O2   O2   O 0 1 N N N 13.665 -1.430 9.807  -4.766 1.395  -1.469 O2   VNY 10 
VNY C1   C1   C 0 1 N N R 13.530 -0.321 11.909 -2.809 -0.006 -1.233 C1   VNY 11 
VNY C7   C7   C 0 1 N N N 13.982 -0.274 13.371 -1.391 -0.024 -0.726 C7   VNY 12 
VNY C8   C8   C 0 1 N N N 13.352 0.521  14.284 -0.399 -0.357 -1.541 C8   VNY 13 
VNY C21  C21  C 0 1 N N N 12.175 1.315  13.820 -0.701 -0.851 -2.932 C21  VNY 14 
VNY C9   C9   C 0 1 Y N N 13.833 0.654  15.708 1.002  -0.245 -1.085 C9   VNY 15 
VNY C10  C10  C 0 1 Y N N 13.003 1.111  16.737 1.786  -1.392 -0.949 C10  VNY 16 
VNY C11  C11  C 0 1 Y N N 13.480 1.252  18.035 3.092  -1.286 -0.525 C11  VNY 17 
VNY C12  C12  C 0 1 Y N N 14.804 0.986  18.328 3.631  -0.034 -0.230 C12  VNY 18 
VNY C13  C13  C 0 1 Y N N 15.643 0.558  17.306 2.848  1.112  -0.365 C13  VNY 19 
VNY C14  C14  C 0 1 Y N N 15.166 0.412  16.008 1.543  1.009  -0.795 C14  VNY 20 
VNY C15  C15  C 0 1 Y N N 15.291 1.125  19.726 5.037  0.079  0.228  C15  VNY 21 
VNY C20  C20  C 0 1 Y N N 14.780 2.112  20.562 5.578  1.329  0.524  C20  VNY 22 
VNY C19  C19  C 0 1 Y N N 15.216 2.213  21.879 6.887  1.428  0.949  C19  VNY 23 
VNY C18  C18  C 0 1 Y N N 16.169 1.324  22.373 7.661  0.289  1.083  C18  VNY 24 
VNY C17  C17  C 0 1 Y N N 16.671 0.331  21.540 7.130  -0.954 0.791  C17  VNY 25 
VNY C16  C16  C 0 1 Y N N 16.227 0.228  20.224 5.820  -1.065 0.370  C16  VNY 26 
VNY H6   H6   H 0 1 N N N 14.400 3.760  9.129  -4.184 -4.068 1.538  H6   VNY 27 
VNY H61C H61C H 0 0 N N N 16.092 3.166  10.610 -5.395 -2.086 0.980  H61C VNY 28 
VNY H62C H62C H 0 0 N N N 14.516 3.437  11.430 -4.511 -1.913 2.516  H62C VNY 29 
VNY H5   H5   H 0 1 N N N 15.557 1.370  12.219 -2.585 -0.925 1.241  H5   VNY 30 
VNY H4   H4   H 0 1 N N N 15.414 0.457  9.303  -5.292 0.436  0.864  H4   VNY 31 
VNY H1   H1   H 0 1 N N N 12.462 -0.583 11.885 -2.813 -0.186 -2.308 H1   VNY 32 
VNY HA   HA   H 0 1 N N N 17.712 0.241  9.714  -4.654 1.406  2.951  HA   VNY 33 
VNY H3   H3   H 0 1 N N N 16.274 -0.987 11.851 -2.470 1.601  0.971  H3   VNY 34 
VNY HB   HB   H 0 1 N N N 16.331 -2.757 10.319 -3.698 3.589  0.477  HB   VNY 35 
VNY H2   H2   H 0 1 N N N 14.254 -2.330 11.609 -2.841 2.143  -1.405 H2   VNY 36 
VNY HC   HC   H 0 1 N N N 12.753 -1.674 9.915  -4.813 1.262  -2.426 HC   VNY 37 
VNY H7   H7   H 0 1 N N N 14.817 -0.883 13.686 -1.181 0.235  0.301  H7   VNY 38 
VNY H211 H211 H 0 0 N N N 11.775 1.903  14.659 -0.822 0.001  -3.602 H211 VNY 39 
VNY H212 H212 H 0 0 N N N 12.486 1.994  13.013 0.122  -1.475 -3.283 H212 VNY 40 
VNY H213 H213 H 0 0 N N N 11.397 0.633  13.446 -1.620 -1.436 -2.919 H213 VNY 41 
VNY H10  H10  H 0 1 N N N 11.974 1.358  16.519 1.370  -2.362 -1.177 H10  VNY 42 
VNY H14  H14  H 0 1 N N N 15.842 0.106  15.223 0.938  1.897  -0.903 H14  VNY 43 
VNY H11  H11  H 0 1 N N N 12.811 1.572  18.820 3.699  -2.174 -0.419 H11  VNY 44 
VNY H13  H13  H 0 1 N N N 16.678 0.336  17.522 3.265  2.082  -0.136 H13  VNY 45 
VNY H20  H20  H 0 1 N N N 14.041 2.804  20.187 4.974  2.218  0.419  H20  VNY 46 
VNY H16  H16  H 0 1 N N N 16.613 -0.554 19.587 5.404  -2.037 0.147  H16  VNY 47 
VNY H19  H19  H 0 1 N N N 14.815 2.983  22.521 7.308  2.396  1.178  H19  VNY 48 
VNY H18  H18  H 0 1 N N N 16.514 1.406  23.393 8.685  0.372  1.416  H18  VNY 49 
VNY H17  H17  H 0 1 N N N 17.408 -0.363 21.915 7.739  -1.839 0.896  H17  VNY 50 
# 
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 
VNY O6  C6   SING N N 1  
VNY C6  C5   SING N N 2  
VNY C5  O5   SING N N 3  
VNY C5  C4   SING N N 4  
VNY O5  C1   SING N N 5  
VNY C4  O4   SING N N 6  
VNY C4  C3   SING N N 7  
VNY C3  O3   SING N N 8  
VNY C3  C2   SING N N 9  
VNY C2  O2   SING N N 10 
VNY C2  C1   SING N N 11 
VNY C1  C7   SING N N 12 
VNY C7  C8   DOUB N E 13 
VNY C8  C21  SING N N 14 
VNY C8  C9   SING N N 15 
VNY C9  C10  SING Y N 16 
VNY C9  C14  DOUB Y N 17 
VNY C10 C11  DOUB Y N 18 
VNY C11 C12  SING Y N 19 
VNY C12 C13  DOUB Y N 20 
VNY C12 C15  SING N N 21 
VNY C13 C14  SING Y N 22 
VNY C15 C20  SING Y N 23 
VNY C15 C16  DOUB Y N 24 
VNY C20 C19  DOUB Y N 25 
VNY C19 C18  SING Y N 26 
VNY C18 C17  DOUB Y N 27 
VNY C17 C16  SING Y N 28 
VNY O6  H6   SING N N 29 
VNY C6  H61C SING N N 30 
VNY C6  H62C SING N N 31 
VNY C5  H5   SING N N 32 
VNY C4  H4   SING N N 33 
VNY C1  H1   SING N N 34 
VNY O4  HA   SING N N 35 
VNY C3  H3   SING N N 36 
VNY O3  HB   SING N N 37 
VNY C2  H2   SING N N 38 
VNY O2  HC   SING N N 39 
VNY C7  H7   SING N N 40 
VNY C21 H211 SING N N 41 
VNY C21 H212 SING N N 42 
VNY C21 H213 SING N N 43 
VNY C10 H10  SING N N 44 
VNY C14 H14  SING N N 45 
VNY C11 H11  SING N N 46 
VNY C13 H13  SING N N 47 
VNY C20 H20  SING N N 48 
VNY C16 H16  SING N N 49 
VNY C19 H19  SING N N 50 
VNY C18 H18  SING N N 51 
VNY C17 H17  SING N N 52 
# 
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 
VNY InChI            InChI                1.03  "InChI=1S/C21H24O5/c1-13(11-17-19(23)21(25)20(24)18(12-22)26-17)14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,17-25H,12H2,1H3/b13-11+/t17-,18-,19-,20-,21-/m1/s1" 
VNY InChIKey         InChI                1.03  CZOUTUOSDBYBBC-OBPXZMPXSA-N                                                                                                                                 
VNY SMILES_CANONICAL CACTVS               3.385 "C\C(=C/[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c2ccc(cc2)c3ccccc3"                                                                                       
VNY SMILES           CACTVS               3.385 "CC(=C[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)c2ccc(cc2)c3ccccc3"                                                                                                
VNY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C/C(=C\[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/c2ccc(cc2)c3ccccc3"                                                                                    
VNY SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=CC1C(C(C(C(O1)CO)O)O)O)c2ccc(cc2)c3ccccc3"                                                                                                             
# 
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 
VNY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-2-(4-phenylphenyl)prop-1-enyl]oxane-3,4,5-triol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VNY "Create component" 2015-07-27 EBI  
VNY "Initial release"  2016-03-09 RCSB 
# 
