data_VHW
# 
_chem_comp.id                                    VHW 
_chem_comp.name                                  
"methyl (1S,3E)-3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propylidene}-1-ethyl-2-oxocyclopentanecarboxylate (non-preferred name)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H50 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-09-20 
_chem_comp.pdbx_modified_date                    2013-03-01 
_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                        570.757 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VHW 
_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        3VHW 
_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 
VHW C1   C1   C 0 1 N N N 13.008 -1.756  -34.477 -0.156 -4.744 -1.185 C1   VHW 1  
VHW C2   C2   C 0 1 N N N 14.257 -2.260  -33.769 -1.273 -4.564 -0.159 C2   VHW 2  
VHW C3   C3   C 0 1 N N N 13.862 -2.722  -32.387 -1.092 -3.263 0.611  C3   VHW 3  
VHW C4   C4   C 0 1 N N N 12.200 -0.705  -33.687 1.232  -4.506 -0.566 C4   VHW 4  
VHW C5   C5   C 0 1 N N R 11.908 -1.159  -32.264 1.251  -3.097 -0.021 C5   VHW 5  
VHW C6   C6   C 0 1 N N S 13.190 -1.630  -31.605 0.275  -3.047 1.189  C6   VHW 6  
VHW C7   C7   C 0 1 N N N 12.926 -1.698  -30.085 0.571  -1.656 1.754  C7   VHW 7  
VHW C8   C8   C 0 1 N N N 11.852 -0.636  -29.838 2.121  -1.575 1.674  C8   VHW 8  
VHW C9   C9   C 0 1 N N R 11.598 -0.044  -31.245 2.552  -2.566 0.561  C9   VHW 9  
VHW C10  C10  C 0 1 N N N 14.111 -3.968  -31.924 -2.078 -2.379 0.760  C10  VHW 10 
VHW C11  C11  C 0 1 N N N 14.818 -5.031  -32.679 -3.393 -2.643 0.172  C11  VHW 11 
VHW C12  C12  C 0 1 N N N 14.643 -6.351  -32.367 -4.391 -1.747 0.323  C12  VHW 12 
VHW C13  C13  C 0 1 N N N 15.403 -7.390  -33.129 -5.766 -1.983 -0.269 C13  VHW 13 
VHW C14  C14  C 0 1 N N R 15.923 -8.509  -32.225 -6.214 -0.700 -0.975 C14  VHW 14 
VHW C15  C15  C 0 1 N N S 14.860 -9.035  -31.265 -6.216 0.464  0.017  C15  VHW 15 
VHW C16  C16  C 0 1 N N R 14.258 -7.944  -30.391 -4.783 0.768  0.464  C16  VHW 16 
VHW C17  C17  C 0 1 N N N 13.744 -6.862  -31.309 -4.198 -0.493 1.080  C17  VHW 17 
VHW C18  C18  C 0 1 N N N 12.493 -6.432  -31.190 -3.543 -0.470 2.240  C18  VHW 18 
VHW O19  O19  O 0 1 N N N 17.049 -8.065  -31.411 -7.531 -0.880 -1.499 O19  VHW 19 
VHW O20  O20  O 0 1 N N N 13.230 -8.631  -29.676 -4.001 1.165  -0.664 O20  VHW 20 
VHW C21  C21  C 0 1 N N R 10.291 0.771   -31.436 3.357  -1.836 -0.517 C21  VHW 21 
VHW C22  C22  C 0 1 N N N 10.849 -2.274  -32.292 0.763  -2.130 -1.101 C22  VHW 22 
VHW C23  C23  C 0 1 N N N 9.025  0.069   -30.976 4.563  -1.186 0.110  C23  VHW 23 
VHW C24  C24  C 0 1 N N N 10.355 2.157   -30.751 3.813  -2.839 -1.579 C24  VHW 24 
VHW C25  C25  C 0 1 N N N 8.005  -0.149  -31.827 4.723  0.137  0.035  C25  VHW 25 
VHW C26  C26  C 0 1 N N N 8.006  0.204   -33.301 3.788  1.120  -0.641 C26  VHW 26 
VHW C27  C27  C 0 1 N N N 6.659  -0.300  -33.864 4.706  2.270  -1.103 C27  VHW 27 
VHW C28  C28  C 0 1 N N S 6.021  -1.068  -32.733 5.873  2.257  -0.100 C28  VHW 28 
VHW C29  C29  C 0 1 N N N 6.771  -0.786  -31.455 5.832  0.913  0.597  C29  VHW 29 
VHW O30  O30  O 0 1 N N N 6.458  -1.056  -30.299 6.588  0.541  1.470  O30  VHW 30 
VHW C31  C31  C 0 1 N N N 4.847  -2.033  -32.986 5.697  3.378  0.925  C31  VHW 31 
VHW C32  C32  C 0 1 N N N 5.035  0.097   -32.462 7.182  2.424  -0.829 C32  VHW 32 
VHW C33  C33  C 0 1 N N N 4.080  -2.457  -31.774 6.864  3.353  1.915  C33  VHW 33 
VHW O34  O34  O 0 1 N N N 4.747  1.064   -33.498 8.335  2.441  -0.143 O34  VHW 34 
VHW O35  O35  O 0 1 N N N 4.443  0.335   -31.404 7.192  2.544  -2.031 O35  VHW 35 
VHW C36  C36  C 0 1 N N N 3.626  1.938   -33.337 9.557  2.606  -0.911 C36  VHW 36 
VHW O37  O37  O 0 1 N N N 13.844 -9.742  -31.981 -6.774 1.621  -0.610 O37  VHW 37 
VHW C38  C38  C 0 1 N N N 14.491 -10.972 -32.179 -7.441 2.506  0.292  C38  VHW 38 
VHW C39  C39  C 0 1 N N N 13.676 -12.191 -31.927 -7.995 3.703  -0.483 C39  VHW 39 
VHW C40  C40  C 0 1 N N N 14.629 -13.123 -31.207 -8.710 4.650  0.483  C40  VHW 40 
VHW O41  O41  O 0 1 N N N 13.889 -13.505 -30.031 -9.228 5.767  -0.242 O41  VHW 41 
VHW H1   H1   H 0 1 N N N 13.322 -1.295  -35.425 -0.198 -5.759 -1.581 H1   VHW 42 
VHW H1A  H1A  H 0 1 N N N 12.351 -2.620  -34.655 -0.306 -4.039 -2.002 H1A  VHW 43 
VHW H2   H2   H 0 1 N N N 14.695 -3.097  -34.333 -2.233 -4.546 -0.673 H2   VHW 44 
VHW H2A  H2A  H 0 1 N N N 14.998 -1.450  -33.695 -1.256 -5.400 0.540  H2A  VHW 45 
VHW H4   H4   H 0 1 N N N 12.783 0.227   -33.646 1.404  -5.218 0.241  H4   VHW 46 
VHW H4A  H4A  H 0 1 N N N 11.244 -0.535  -34.204 2.002  -4.617 -1.330 H4A  VHW 47 
VHW H6   H6   H 0 1 N N N 14.044 -0.938  -31.649 0.514  -3.826 1.914  H6   VHW 48 
VHW H7   H7   H 0 1 N N N 12.574 -2.697  -29.787 0.111  -0.883 1.138  H7   VHW 49 
VHW H7A  H7A  H 0 1 N N N 13.840 -1.481  -29.512 0.233  -1.580 2.788  H7A  VHW 50 
VHW H8   H8   H 0 1 N N N 10.938 -1.078  -29.415 2.430  -0.563 1.414  H8   VHW 51 
VHW H8A  H8A  H 0 1 N N N 12.200 0.134   -29.134 2.562  -1.868 2.627  H8A  VHW 52 
VHW H9   H9   H 0 1 N N N 12.287 0.794   -31.426 3.138  -3.381 0.985  H9   VHW 53 
VHW H10  H10  H 0 1 N N N 13.769 -4.207  -30.928 -1.907 -1.468 1.314  H10  VHW 54 
VHW H11  H11  H 0 1 N N N 15.481 -4.759  -33.487 -3.565 -3.554 -0.382 H11  VHW 55 
VHW H13  H13  H 0 1 N N N 14.733 -7.831  -33.882 -5.721 -2.801 -0.988 H13  VHW 56 
VHW H13A H13A H 0 0 N N N 16.262 -6.907  -33.617 -6.471 -2.230 0.525  H13A VHW 57 
VHW H14  H14  H 0 1 N N N 16.229 -9.309  -32.915 -5.528 -0.478 -1.793 H14  VHW 58 
VHW H15  H15  H 0 1 N N N 15.364 -9.733  -30.581 -6.818 0.198  0.886  H15  VHW 59 
VHW H16  H16  H 0 1 N N N 14.943 -7.448  -29.688 -4.791 1.566  1.205  H16  VHW 60 
VHW H18  H18  H 0 1 N N N 11.845 -6.857  -30.437 -3.138 -1.383 2.649  H18  VHW 61 
VHW H18A H18A H 0 0 N N N 12.123 -5.658  -31.846 -3.417 0.462  2.771  H18A VHW 62 
VHW HO19 HO19 H 0 0 N N N 17.346 -8.782  -30.863 -7.605 -1.600 -2.140 HO19 VHW 63 
VHW HO20 HO20 H 0 0 N N N 12.789 -8.024  -29.094 -3.080 1.372  -0.451 HO20 VHW 64 
VHW H21  H21  H 0 1 N N N 10.228 0.886   -32.528 2.733  -1.073 -0.982 H21  VHW 65 
VHW H22  H22  H 0 1 N N N 10.636 -2.604  -31.265 -0.287 -2.326 -1.317 H22  VHW 66 
VHW H22A H22A H 0 0 N N N 9.926  -1.892  -32.753 0.875  -1.105 -0.749 H22A VHW 67 
VHW H22B H22B H 0 0 N N N 11.227 -3.124  -32.879 1.352  -2.270 -2.007 H22B VHW 68 
VHW H23  H23  H 0 1 N N N 8.942  -0.260  -29.951 5.298  -1.791 0.621  H23  VHW 69 
VHW H24  H24  H 0 1 N N N 9.408  2.692   -30.916 4.352  -3.656 -1.100 H24  VHW 70 
VHW H24A H24A H 0 0 N N N 10.518 2.025   -29.671 2.942  -3.236 -2.102 H24A VHW 71 
VHW H24B H24B H 0 0 N N N 11.184 2.739   -31.179 4.469  -2.340 -2.293 H24B VHW 72 
VHW H26  H26  H 0 1 N N N 8.100  1.291   -33.438 3.302  0.654  -1.498 H26  VHW 73 
VHW H26A H26A H 0 0 N N N 8.847  -0.284  -33.815 3.045  1.487  0.067  H26A VHW 74 
VHW H27  H27  H 0 1 N N N 6.023  0.542   -34.175 5.069  2.085  -2.113 H27  VHW 75 
VHW H27A H27A H 0 0 N N N 6.816  -0.948  -34.739 4.176  3.222  -1.056 H27A VHW 76 
VHW H31  H31  H 0 1 N N N 4.142  -1.524  -33.660 5.677  4.340  0.412  H31  VHW 77 
VHW H31A H31A H 0 0 N N N 5.261  -2.941  -33.448 4.760  3.235  1.464  H31A VHW 78 
VHW H33  H33  H 0 1 N N N 3.271  -3.140  -32.072 7.800  3.497  1.376  H33  VHW 79 
VHW H33A H33A H 0 0 N N N 4.755  -2.971  -31.074 6.738  4.153  2.645  H33A VHW 80 
VHW H33B H33B H 0 0 N N N 3.650  -1.571  -31.284 6.884  2.392  2.428  H33B VHW 81 
VHW H36  H36  H 0 1 N N N 3.552  2.604   -34.209 9.651  1.786  -1.623 H36  VHW 82 
VHW H36A H36A H 0 0 N N N 2.706  1.342   -33.252 9.522  3.553  -1.449 H36A VHW 83 
VHW H36B H36B H 0 0 N N N 3.759  2.540   -32.426 10.413 2.601  -0.236 H36B VHW 84 
VHW H38  H38  H 0 1 N N N 14.814 -11.006 -33.230 -8.261 1.977  0.780  H38  VHW 85 
VHW H38A H38A H 0 0 N N N 15.349 -11.004 -31.491 -6.736 2.856  1.046  H38A VHW 86 
VHW H39  H39  H 0 1 N N N 12.795 -11.963 -31.310 -7.176 4.231  -0.970 H39  VHW 87 
VHW H39A H39A H 0 0 N N N 13.316 -12.634 -32.867 -8.701 3.352  -1.237 H39A VHW 88 
VHW H40  H40  H 0 1 N N N 14.887 -13.996 -31.825 -9.530 4.121  0.970  H40  VHW 89 
VHW H40A H40A H 0 0 N N N 15.571 -12.618 -30.947 -8.005 5.000  1.236  H40A VHW 90 
VHW HO41 HO41 H 0 0 N N N 14.412 -14.099 -29.506 -9.695 6.411  0.309  HO41 VHW 91 
# 
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 
VHW C1  C2   SING N N 1  
VHW C1  C4   SING N N 2  
VHW C2  C3   SING N N 3  
VHW C3  C6   SING N N 4  
VHW C3  C10  DOUB N E 5  
VHW C4  C5   SING N N 6  
VHW C5  C6   SING N N 7  
VHW C5  C9   SING N N 8  
VHW C5  C22  SING N N 9  
VHW C6  C7   SING N N 10 
VHW C7  C8   SING N N 11 
VHW C8  C9   SING N N 12 
VHW C9  C21  SING N N 13 
VHW C10 C11  SING N N 14 
VHW C11 C12  DOUB N Z 15 
VHW C12 C13  SING N N 16 
VHW C12 C17  SING N N 17 
VHW C13 C14  SING N N 18 
VHW C14 C15  SING N N 19 
VHW C14 O19  SING N N 20 
VHW C15 C16  SING N N 21 
VHW C15 O37  SING N N 22 
VHW C16 C17  SING N N 23 
VHW C16 O20  SING N N 24 
VHW C17 C18  DOUB N N 25 
VHW C21 C23  SING N N 26 
VHW C21 C24  SING N N 27 
VHW C23 C25  DOUB N E 28 
VHW C25 C26  SING N N 29 
VHW C25 C29  SING N N 30 
VHW C26 C27  SING N N 31 
VHW C27 C28  SING N N 32 
VHW C28 C29  SING N N 33 
VHW C28 C31  SING N N 34 
VHW C28 C32  SING N N 35 
VHW C29 O30  DOUB N N 36 
VHW C31 C33  SING N N 37 
VHW C32 O34  SING N N 38 
VHW C32 O35  DOUB N N 39 
VHW O34 C36  SING N N 40 
VHW O37 C38  SING N N 41 
VHW C38 C39  SING N N 42 
VHW C39 C40  SING N N 43 
VHW C40 O41  SING N N 44 
VHW C1  H1   SING N N 45 
VHW C1  H1A  SING N N 46 
VHW C2  H2   SING N N 47 
VHW C2  H2A  SING N N 48 
VHW C4  H4   SING N N 49 
VHW C4  H4A  SING N N 50 
VHW C6  H6   SING N N 51 
VHW C7  H7   SING N N 52 
VHW C7  H7A  SING N N 53 
VHW C8  H8   SING N N 54 
VHW C8  H8A  SING N N 55 
VHW C9  H9   SING N N 56 
VHW C10 H10  SING N N 57 
VHW C11 H11  SING N N 58 
VHW C13 H13  SING N N 59 
VHW C13 H13A SING N N 60 
VHW C14 H14  SING N N 61 
VHW C15 H15  SING N N 62 
VHW C16 H16  SING N N 63 
VHW C18 H18  SING N N 64 
VHW C18 H18A SING N N 65 
VHW O19 HO19 SING N N 66 
VHW O20 HO20 SING N N 67 
VHW C21 H21  SING N N 68 
VHW C22 H22  SING N N 69 
VHW C22 H22A SING N N 70 
VHW C22 H22B SING N N 71 
VHW C23 H23  SING N N 72 
VHW C24 H24  SING N N 73 
VHW C24 H24A SING N N 74 
VHW C24 H24B SING N N 75 
VHW C26 H26  SING N N 76 
VHW C26 H26A SING N N 77 
VHW C27 H27  SING N N 78 
VHW C27 H27A SING N N 79 
VHW C31 H31  SING N N 80 
VHW C31 H31A SING N N 81 
VHW C33 H33  SING N N 82 
VHW C33 H33A SING N N 83 
VHW C33 H33B SING N N 84 
VHW C36 H36  SING N N 85 
VHW C36 H36A SING N N 86 
VHW C36 H36B SING N N 87 
VHW C38 H38  SING N N 88 
VHW C38 H38A SING N N 89 
VHW C39 H39  SING N N 90 
VHW C39 H39A SING N N 91 
VHW C40 H40  SING N N 92 
VHW C40 H40A SING N N 93 
VHW O41 HO41 SING N N 94 
# 
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 
VHW SMILES           ACDLabs              12.01 "O=C(OC)C4(C(=O)\C(=C\C(C)C2CCC3C(=C\C=C1/C(=C)C(O)C(OCCCO)C(O)C1)\CCCC23C)CC4)CC" 
VHW InChI            InChI                1.03  
;InChI=1S/C34H50O7/c1-6-34(32(39)40-5)16-14-25(31(34)38)19-21(2)26-12-13-27-23(9-7-15-33(26,27)4)10-11-24-20-28(36)30(29(37)22(24)3)41-18-8-17-35/h10-11,19,21,26-30,35-37H,3,6-9,12-18,20H2,1-2,4-5H3/b23-10+,24-11-,25-19+/t21-,26-,27+,28-,29-,30+,33-,34+/m1/s1
;
VHW InChIKey         InChI                1.03  RRTPTPSZIBNWCN-ZZGOIYGKSA-N 
VHW SMILES_CANONICAL CACTVS               3.370 "CC[C@@]1(CC\C(=C/[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)[C@H](OCCCO)[C@H](O)C4=C)C1=O)C(=O)OC" 
VHW SMILES           CACTVS               3.370 "CC[C]1(CCC(=C[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)[CH](OCCCO)[CH](O)C4=C)C1=O)C(=O)OC" 
VHW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCC1(CC/C(=C\[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H]([C@@H]([C@@H](C4=C)O)OCCCO)O)C)/C1=O)C(=O)OC" 
VHW SMILES           "OpenEye OEToolkits" 1.7.2 "CCC1(CCC(=CC(C)C2CCC3C2(CCCC3=CC=C4CC(C(C(C4=C)O)OCCCO)O)C)C1=O)C(=O)OC" 
# 
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 
VHW "SYSTEMATIC NAME" ACDLabs              12.01 
"methyl (1S,3E)-3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propylidene}-1-ethyl-2-oxocyclopentanecarboxylate (non-preferred name)" 
VHW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 
"methyl (3E)-3-[(2R)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3R,4S,5R)-2-methylidene-3,5-bis(oxidanyl)-4-(3-oxidanylpropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-1-ethyl-2-oxidanylidene-cyclopentane-1-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VHW "Create component" 2011-09-20 PDBJ 
VHW "Initial release"  2013-03-06 RCSB 
# 
