data_BIV
# 
_chem_comp.id                                    BIV 
_chem_comp.name                                  "21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL, 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H54 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         GEMINI 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-20 
_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                        502.769 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BIV 
_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        ? 
_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 
BIV O2   O2   O 0 1 N N N 0.527  40.012 40.128 6.856  0.587  -3.214 O2   BIV 1  
BIV O3   O3   O 0 1 N N N 5.309  26.687 34.189 -3.658 5.127  -0.292 O3   BIV 2  
BIV C1   C1   C 0 1 N N S 2.954  38.841 38.821 6.810  0.013  0.499  C1   BIV 3  
BIV C2   C2   C 0 1 N N N 2.195  40.126 38.349 7.169  0.700  -0.822 C2   BIV 4  
BIV C3   C3   C 0 1 N N R 0.641  40.021 38.704 6.406  0.041  -1.972 C3   BIV 5  
BIV C4   C4   C 0 1 N N N -0.013 38.700 38.121 4.905  0.300  -1.816 C4   BIV 6  
BIV C5   C5   C 0 1 N N N 0.749  37.388 38.437 4.465  -0.238 -0.469 C5   BIV 7  
BIV C6   C6   C 0 1 N N N 0.164  36.202 38.900 3.356  -0.996 -0.338 C6   BIV 8  
BIV C7   C7   C 0 1 N N N 0.731  34.862 39.215 2.964  -1.497 0.981  C7   BIV 9  
BIV C8   C8   C 0 1 N N N 0.293  33.676 38.967 1.792  -2.112 1.139  C8   BIV 10 
BIV C9   C9   C 0 1 N N N -1.086 33.337 38.197 1.469  -2.949 2.369  C9   BIV 11 
BIV C10  C10  C 0 1 N N N 2.302  37.573 38.146 5.306  0.112  0.695  C10  BIV 12 
BIV C11  C11  C 0 1 N N N -0.854 32.483 36.842 0.125  -2.535 2.966  C11  BIV 13 
BIV C12  C12  C 0 1 N N N 0.149  31.230 37.131 -0.973 -2.448 1.894  C12  BIV 14 
BIV C13  C13  C 0 1 N N R 1.528  31.509 38.064 -0.539 -1.443 0.859  C13  BIV 15 
BIV C14  C14  C 0 1 N N S 1.048  32.387 39.376 0.697  -2.029 0.117  C14  BIV 16 
BIV C15  C15  C 0 1 N N N 2.528  32.527 40.201 0.884  -1.009 -1.008 C15  BIV 17 
BIV C16  C16  C 0 1 N N N 3.213  31.141 39.832 -0.575 -0.746 -1.479 C16  BIV 18 
BIV C17  C17  C 0 1 N N R 2.162  30.405 38.932 -1.490 -1.094 -0.276 C17  BIV 19 
BIV C18  C18  C 0 1 N N N 2.497  32.424 36.959 -0.097 -0.156 1.558  C18  BIV 20 
BIV C19  C19  C 0 1 N N N 3.018  36.705 37.346 4.776  0.487  1.859  C19  BIV 21 
BIV C20  C20  C 0 1 N N N 2.769  29.197 38.011 -2.351 0.112  0.104  C20  BIV 22 
BIV C22  C22  C 0 1 N N N 4.011  29.247 37.027 -1.559 1.399  -0.136 C22  BIV 23 
BIV C23  C23  C 0 1 N N N 3.552  28.976 35.574 -2.402 2.603  0.289  C23  BIV 24 
BIV C24  C24  C 0 1 N N N 4.529  28.989 34.492 -1.610 3.890  0.049  C24  BIV 25 
BIV C25  C25  C 0 1 N N N 4.835  27.831 33.519 -2.453 5.095  0.475  C25  BIV 26 
BIV C26  C26  C 0 1 N N N 3.587  27.494 32.708 -1.661 6.382  0.235  C26  BIV 27 
BIV C27  C27  C 0 1 N N N 5.961  28.247 32.490 -2.796 4.977  1.961  C27  BIV 28 
BIV O1   O1   O 0 1 N N N 4.405  38.971 38.476 7.206  -1.359 0.452  O1   BIV 29 
BIV C21  C21  C 0 1 N N N 3.073  28.025 38.858 -3.617 0.125  -0.754 C21  BIV 30 
BIV C28  C28  C 0 1 N N N 3.985  26.879 39.223 -4.424 -1.148 -0.493 C28  BIV 31 
BIV C29  C29  C 0 1 N N N 3.878  26.632 40.741 -5.755 -1.072 -1.242 C29  BIV 32 
BIV C30  C30  C 0 1 N N N 3.163  25.279 41.112 -6.599 -2.304 -0.909 C30  BIV 33 
BIV O4   O4   O 0 1 N N N 3.195  24.266 39.934 -5.918 -3.481 -1.348 O4   BIV 34 
BIV C32  C32  C 0 1 N N N 1.702  25.567 41.507 -6.820 -2.377 0.603  C32  BIV 35 
BIV C33  C33  C 0 1 N N N 3.888  24.637 42.316 -7.952 -2.202 -1.618 C33  BIV 36 
BIV HO2  HO2  H 0 1 N N N 1.394  40.010 40.516 6.356  0.143  -3.912 HO2  BIV 37 
BIV HO3  HO3  H 0 1 N N N 5.416  25.977 33.567 -3.397 5.201  -1.220 HO3  BIV 38 
BIV H1   H1   H 0 1 N N N 2.873  38.723 39.912 7.319  0.514  1.323  H1   BIV 39 
BIV H21  1H2  H 0 1 N N N 2.305  40.224 37.259 8.241  0.608  -0.999 H21  BIV 40 
BIV H22  2H2  H 0 1 N N N 2.622  41.004 38.857 6.900  1.755  -0.767 H22  BIV 41 
BIV H3   H3   H 0 1 N N N 0.111  40.874 38.255 6.592  -1.034 -1.961 H3   BIV 42 
BIV H41  1H4  H 0 1 N N N 0.001  38.807 37.026 4.359  -0.209 -2.610 H41  BIV 43 
BIV H42  2H4  H 0 1 N N N -1.021 38.610 38.552 4.710  1.371  -1.864 H42  BIV 44 
BIV H6   H6   H 0 1 N N N -0.902 36.274 39.059 2.758  -1.232 -1.205 H6   BIV 45 
BIV H7   H7   H 0 1 N N N 1.673  34.889 39.743 3.625  -1.370 1.826  H7   BIV 46 
BIV H91  1H9  H 0 1 N N N -1.552 34.292 37.913 1.428  -4.001 2.087  H91  BIV 47 
BIV H92  2H9  H 0 1 N N N -1.725 32.749 38.872 2.252  -2.808 3.114  H92  BIV 48 
BIV H111 1H11 H 0 0 N N N -0.404 33.135 36.079 -0.170 -3.267 3.718  H111 BIV 49 
BIV H112 2H11 H 0 0 N N N -1.821 32.098 36.486 0.234  -1.561 3.444  H112 BIV 50 
BIV H121 1H12 H 0 0 N N N 0.536  30.951 36.140 -1.106 -3.420 1.419  H121 BIV 51 
BIV H122 2H12 H 0 0 N N N -0.442 30.469 37.662 -1.910 -2.126 2.349  H122 BIV 52 
BIV H14  H14  H 0 1 N N N 0.279  31.951 40.031 0.474  -3.016 -0.289 H14  BIV 53 
BIV H151 1H15 H 0 0 N N N 2.426  32.705 41.282 1.481  -1.431 -1.817 H151 BIV 54 
BIV H152 2H15 H 0 0 N N N 3.118  33.390 39.860 1.338  -0.094 -0.629 H152 BIV 55 
BIV H161 1H16 H 0 0 N N N 3.474  30.557 40.727 -0.815 -1.384 -2.329 H161 BIV 56 
BIV H162 2H16 H 0 0 N N N 4.157  31.298 39.290 -0.697 0.302  -1.751 H162 BIV 57 
BIV H17  H17  H 0 1 N N N 1.432  29.887 39.571 -2.122 -1.949 -0.516 H17  BIV 58 
BIV H181 1H18 H 0 0 N N N 3.405  31.855 36.710 0.443  -0.405 2.471  H181 BIV 59 
BIV H182 2H18 H 0 0 N N N 2.779  33.380 37.424 0.553  0.414  0.894  H182 BIV 60 
BIV H183 3H18 H 0 0 N N N 1.923  32.618 36.041 -0.974 0.442  1.807  H183 BIV 61 
BIV H191 1H19 H 0 0 N N N 2.659  35.822 36.838 5.419  0.731  2.691  H191 BIV 62 
BIV H192 2H19 H 0 0 N N N 4.019  37.110 37.345 3.703  0.548  1.969  H192 BIV 63 
BIV H20  H20  H 0 1 N N N 1.925  29.229 37.307 -2.625 0.046  1.156  H20  BIV 64 
BIV H221 1H22 H 0 0 N N N 4.737  28.476 37.325 -1.314 1.483  -1.195 H221 BIV 65 
BIV H222 2H22 H 0 0 N N N 4.476  30.242 37.081 -0.639 1.375  0.448  H222 BIV 66 
BIV H231 1H23 H 0 0 N N N 2.895  29.828 35.344 -2.646 2.520  1.348  H231 BIV 67 
BIV H232 2H23 H 0 0 N N N 3.110  27.969 35.575 -3.321 2.628  -0.296 H232 BIV 68 
BIV H241 1H24 H 0 0 N N N 5.463  29.006 35.073 -1.365 3.974  -1.010 H241 BIV 69 
BIV H242 2H24 H 0 0 N N N 4.196  29.809 33.838 -0.690 3.866  0.634  H242 BIV 70 
BIV H261 1H26 H 0 0 N N N 3.736  26.537 32.187 -0.741 6.357  0.819  H261 BIV 71 
BIV H262 2H26 H 0 0 N N N 3.404  28.289 31.970 -1.416 6.465  -0.824 H262 BIV 72 
BIV H263 3H26 H 0 0 N N N 2.722  27.413 33.382 -2.261 7.239  0.538  H263 BIV 73 
BIV H271 1H27 H 0 0 N N N 6.746  27.477 32.475 -3.397 5.835  2.264  H271 BIV 74 
BIV H272 2H27 H 0 0 N N N 6.397  29.210 32.794 -3.360 4.060  2.132  H272 BIV 75 
BIV H273 3H27 H 0 0 N N N 5.523  28.344 31.486 -1.877 4.952  2.546  H273 BIV 76 
BIV HO1  HO1  H 0 1 N N N 4.505  38.999 37.532 6.961  -1.750 1.302  HO1  BIV 77 
BIV H211 1H21 H 0 0 N N N 2.533  27.374 38.155 -4.221 0.996  -0.498 H211 BIV 78 
BIV H212 2H21 H 0 0 N N N 3.098  28.546 39.826 -3.342 0.171  -1.808 H212 BIV 79 
BIV H281 1H28 H 0 0 N N N 5.023  27.124 38.954 -3.860 -2.013 -0.841 H281 BIV 80 
BIV H282 2H28 H 0 0 N N N 3.683  25.974 38.676 -4.613 -1.245 0.576  H282 BIV 81 
BIV H291 1H29 H 0 0 N N N 3.269  27.446 41.160 -6.291 -0.172 -0.940 H291 BIV 82 
BIV H292 2H29 H 0 0 N N N 4.897  26.605 41.156 -5.567 -1.039 -2.315 H292 BIV 83 
BIV HO4  HO4  H 0 1 N N N 3.202  24.738 39.110 -5.799 -3.394 -2.304 HO4  BIV 84 
BIV H321 1H32 H 0 0 N N N 1.057  24.753 41.144 -7.340 -1.479 0.938  H321 BIV 85 
BIV H322 2H32 H 0 0 N N N 1.381  26.518 41.057 -7.422 -3.255 0.840  H322 BIV 86 
BIV H323 3H32 H 0 0 N N N 1.624  25.636 42.602 -5.857 -2.449 1.108  H323 BIV 87 
BIV H331 1H33 H 0 0 N N N 3.423  23.668 42.549 -7.794 -2.150 -2.695 H331 BIV 88 
BIV H332 2H33 H 0 0 N N N 3.808  25.302 43.189 -8.553 -3.080 -1.380 H332 BIV 89 
BIV H333 3H33 H 0 0 N N N 4.949  24.484 42.067 -8.471 -1.305 -1.282 H333 BIV 90 
# 
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 
BIV O2  C3   SING N N 1  
BIV O2  HO2  SING N N 2  
BIV O3  C25  SING N N 3  
BIV O3  HO3  SING N N 4  
BIV C1  C2   SING N N 5  
BIV C1  C10  SING N N 6  
BIV C1  O1   SING N N 7  
BIV C1  H1   SING N N 8  
BIV C2  C3   SING N N 9  
BIV C2  H21  SING N N 10 
BIV C2  H22  SING N N 11 
BIV C3  C4   SING N N 12 
BIV C3  H3   SING N N 13 
BIV C4  C5   SING N N 14 
BIV C4  H41  SING N N 15 
BIV C4  H42  SING N N 16 
BIV C5  C6   DOUB N Z 17 
BIV C5  C10  SING N N 18 
BIV C6  C7   SING N N 19 
BIV C6  H6   SING N N 20 
BIV C7  C8   DOUB N E 21 
BIV C7  H7   SING N N 22 
BIV C8  C9   SING N N 23 
BIV C8  C14  SING N N 24 
BIV C9  C11  SING N N 25 
BIV C9  H91  SING N N 26 
BIV C9  H92  SING N N 27 
BIV C10 C19  DOUB N N 28 
BIV C11 C12  SING N N 29 
BIV C11 H111 SING N N 30 
BIV C11 H112 SING N N 31 
BIV C12 C13  SING N N 32 
BIV C12 H121 SING N N 33 
BIV C12 H122 SING N N 34 
BIV C13 C14  SING N N 35 
BIV C13 C17  SING N N 36 
BIV C13 C18  SING N N 37 
BIV C14 C15  SING N N 38 
BIV C14 H14  SING N N 39 
BIV C15 C16  SING N N 40 
BIV C15 H151 SING N N 41 
BIV C15 H152 SING N N 42 
BIV C16 C17  SING N N 43 
BIV C16 H161 SING N N 44 
BIV C16 H162 SING N N 45 
BIV C17 C20  SING N N 46 
BIV C17 H17  SING N N 47 
BIV C18 H181 SING N N 48 
BIV C18 H182 SING N N 49 
BIV C18 H183 SING N N 50 
BIV C19 H191 SING N N 51 
BIV C19 H192 SING N N 52 
BIV C20 C22  SING N N 53 
BIV C20 C21  SING N N 54 
BIV C20 H20  SING N N 55 
BIV C22 C23  SING N N 56 
BIV C22 H221 SING N N 57 
BIV C22 H222 SING N N 58 
BIV C23 C24  SING N N 59 
BIV C23 H231 SING N N 60 
BIV C23 H232 SING N N 61 
BIV C24 C25  SING N N 62 
BIV C24 H241 SING N N 63 
BIV C24 H242 SING N N 64 
BIV C25 C26  SING N N 65 
BIV C25 C27  SING N N 66 
BIV C26 H261 SING N N 67 
BIV C26 H262 SING N N 68 
BIV C26 H263 SING N N 69 
BIV C27 H271 SING N N 70 
BIV C27 H272 SING N N 71 
BIV C27 H273 SING N N 72 
BIV O1  HO1  SING N N 73 
BIV C21 C28  SING N N 74 
BIV C21 H211 SING N N 75 
BIV C21 H212 SING N N 76 
BIV C28 C29  SING N N 77 
BIV C28 H281 SING N N 78 
BIV C28 H282 SING N N 79 
BIV C29 C30  SING N N 80 
BIV C29 H291 SING N N 81 
BIV C29 H292 SING N N 82 
BIV C30 O4   SING N N 83 
BIV C30 C32  SING N N 84 
BIV C30 C33  SING N N 85 
BIV O4  HO4  SING N N 86 
BIV C32 H321 SING N N 87 
BIV C32 H322 SING N N 88 
BIV C32 H323 SING N N 89 
BIV C33 H331 SING N N 90 
BIV C33 H332 SING N N 91 
BIV C33 H333 SING N N 92 
# 
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 
BIV SMILES           ACDLabs              10.04 OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(CCCC(O)(C)C)CCCC(O)(C)C)CCC12)CC(O)C3 
BIV InChI            InChI                1.02b 
InChI=1/C32H54O4/c1-22-25(20-26(33)21-29(22)34)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,33-36H,1,7-12,15-21H2,2-6H3/b24-13+,25-14-/t26-,27-,28+,29+,32-/m1/s1 
BIV InChIKey         InChI                1.02b WTQXZYVWLNPNEX-LKUPKUSPBI 
BIV SMILES_CANONICAL CACTVS               3.341 CC(C)(O)CCCC(CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C 
BIV SMILES           CACTVS               3.341 CC(C)(O)CCCC(CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C 
BIV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C(CCCC(C)(C)O)CCCC(C)(C)O 
BIV SMILES           "OpenEye OEToolkits" 1.5.0 CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C(CCCC(C)(C)O)CCCC(C)(C)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 
BIV "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-methylhexyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)" 
BIV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-(2,10-dihydroxy-2,10-dimethyl-undecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol                    
# 
