data_JB1
# 
_chem_comp.id                                    JB1 
_chem_comp.name                                  (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H46 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-14 
_chem_comp.pdbx_modified_date                    2009-02-13 
_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                        430.663 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JB1 
_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        2ZXM 
_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 
JB1 C31  C31  C 0 1 N N N 16.763 -6.674 29.272 8.483  -0.425 2.251  C31  JB1 1  
JB1 C30  C30  C 0 1 N N N 15.941 -5.516 29.835 7.340  -0.955 1.383  C30  JB1 2  
JB1 C29  C29  C 0 1 N N N 14.469 -5.908 29.993 6.336  0.169  1.121  C29  JB1 3  
JB1 C28  C28  C 0 1 N N N 13.539 -4.725 29.713 5.193  -0.360 0.253  C28  JB1 4  
JB1 C22  C22  C 0 1 N N S 13.206 -4.496 28.206 4.188  0.764  -0.009 C22  JB1 5  
JB1 C23  C23  C 0 1 N N N 12.481 -5.727 27.566 4.856  1.859  -0.843 C23  JB1 6  
JB1 C24  C24  C 0 1 N N N 11.034 -6.131 27.928 3.897  3.043  -0.991 C24  JB1 7  
JB1 O03  O03  O 0 1 N N N 10.488 -7.095 27.029 4.482  4.025  -1.847 O03  JB1 8  
JB1 C20  C20  C 0 1 N N R 12.380 -3.176 27.896 2.985  0.205  -0.771 C20  JB1 9  
JB1 C21  C21  C 0 1 N N N 11.570 -2.604 29.092 3.459  -0.430 -2.079 C21  JB1 10 
JB1 C17  C17  C 0 1 N N R 13.390 -2.123 27.258 2.286  -0.853 0.086  C17  JB1 11 
JB1 C16  C16  C 0 1 N N N 14.332 -2.821 26.204 1.860  -0.248 1.449  C16  JB1 12 
JB1 C15  C15  C 0 1 N N N 14.785 -1.763 25.201 0.324  -0.460 1.561  C15  JB1 13 
JB1 C14  C14  C 0 1 N N S 14.323 -0.517 25.938 0.080  -1.655 0.636  C14  JB1 14 
JB1 C13  C13  C 0 1 N N R 12.899 -0.840 26.477 0.988  -1.293 -0.573 C13  JB1 15 
JB1 C18  C18  C 0 1 N N N 11.736 -1.176 25.450 0.376  -0.109 -1.325 C18  JB1 16 
JB1 C12  C12  C 0 1 N N N 12.468 0.375  27.376 1.021  -2.490 -1.494 C12  JB1 17 
JB1 C11  C11  C 0 1 N N N 12.403 1.748  26.624 -0.383 -2.646 -2.103 C11  JB1 18 
JB1 C09  C09  C 0 1 N N N 13.688 2.057  25.802 -1.449 -2.842 -1.027 C09  JB1 19 
JB1 C08  C08  C 0 1 N N N 14.278 0.804  25.074 -1.302 -1.799 0.072  C08  JB1 20 
JB1 C07  C07  C 0 1 N N N 14.706 0.871  23.736 -2.329 -1.066 0.503  C07  JB1 21 
JB1 C06  C06  C 0 1 N N N 14.672 2.013  22.887 -3.658 -1.250 -0.086 C06  JB1 22 
JB1 C05  C05  C 0 1 N N N 14.366 2.026  21.484 -4.697 -0.508 0.350  C05  JB1 23 
JB1 C04  C04  C 0 1 N N N 14.384 3.382  20.701 -6.087 -0.668 -0.232 C04  JB1 24 
JB1 C03  C03  C 0 1 N N R 15.183 3.298  19.366 -6.649 0.726  -0.529 C03  JB1 25 
JB1 O02  O02  O 0 1 N N N 16.581 3.195  19.663 -7.981 0.603  -1.032 O02  JB1 26 
JB1 C02  C02  C 0 1 N N N 14.731 2.068  18.515 -6.665 1.561  0.752  C02  JB1 27 
JB1 C01  C01  C 0 1 N N S 14.802 0.730  19.324 -5.228 1.831  1.212  C01  JB1 28 
JB1 O01  O01  O 0 1 N N N 14.229 -0.317 18.537 -4.536 2.585  0.215  O01  JB1 29 
JB1 C10  C10  C 0 1 N N N 14.046 0.871  20.691 -4.536 0.495  1.423  C10  JB1 30 
JB1 C19  C19  C 0 1 N N N 13.082 -0.105 21.021 -3.819 0.240  2.517  C19  JB1 31 
JB1 H31  H31  H 0 1 N N N 16.961 -6.499 28.204 8.982  0.394  1.734  H31  JB1 32 
JB1 H31A H31A H 0 0 N N N 17.717 -6.744 29.815 8.083  -0.067 3.200  H31A JB1 33 
JB1 H31B H31B H 0 0 N N N 16.203 -7.613 29.392 9.199  -1.226 2.438  H31B JB1 34 
JB1 H30  H30  H 0 1 N N N 16.344 -5.239 30.820 7.740  -1.313 0.435  H30  JB1 35 
JB1 H30A H30A H 0 0 N N N 16.004 -4.670 29.135 6.841  -1.775 1.900  H30A JB1 36 
JB1 H29  H29  H 0 1 N N N 14.239 -6.715 29.282 5.936  0.528  2.069  H29  JB1 37 
JB1 H29A H29A H 0 0 N N N 14.308 -6.236 31.030 6.835  0.989  0.604  H29A JB1 38 
JB1 H28  H28  H 0 1 N N N 12.592 -4.911 30.241 5.593  -0.719 -0.696 H28  JB1 39 
JB1 H28A H28A H 0 0 N N N 14.068 -3.824 30.057 4.694  -1.180 0.770  H28A JB1 40 
JB1 H22  H22  H 0 1 N N N 14.195 -4.365 27.742 3.855  1.182  0.940  H22  JB1 41 
JB1 H23  H23  H 0 1 N N N 12.461 -5.521 26.486 5.767  2.190  -0.346 H23  JB1 42 
JB1 H23A H23A H 0 0 N N N 13.062 -6.570 27.967 5.102  1.466  -1.830 H23A JB1 43 
JB1 H24  H24  H 0 1 N N N 11.037 -6.563 28.940 2.957  2.698  -1.422 H24  JB1 44 
JB1 H24A H24A H 0 0 N N N 10.410 -5.227 27.866 3.708  3.481  -0.011 H24A JB1 45 
JB1 HO03 HO03 H 0 0 N N N 10.367 -6.699 26.174 3.928  4.806  -1.986 HO03 JB1 46 
JB1 H20  H20  H 0 1 N N N 11.580 -3.426 27.183 2.287  1.013  -0.991 H20  JB1 47 
JB1 H21  H21  H 0 1 N N N 12.237 -2.469 29.956 4.157  -1.238 -1.859 H21  JB1 48 
JB1 H21A H21A H 0 0 N N N 11.135 -1.634 28.810 2.602  -0.828 -2.622 H21A JB1 49 
JB1 H21B H21B H 0 0 N N N 10.764 -3.304 29.357 3.957  0.323  -2.689 H21B JB1 50 
JB1 H17  H17  H 0 1 N N N 13.821 -1.761 28.203 2.943  -1.709 0.240  H17  JB1 51 
JB1 H16  H16  H 0 1 N N N 15.206 -3.256 26.711 2.370  -0.764 2.263  H16  JB1 52 
JB1 H16A H16A H 0 0 N N N 13.793 -3.629 25.688 2.094  0.817  1.475  H16A JB1 53 
JB1 H15  H15  H 0 1 N N N 15.870 -1.778 25.019 0.041  -0.701 2.586  H15  JB1 54 
JB1 H15A H15A H 0 0 N N N 14.383 -1.881 24.184 -0.214 0.419  1.207  H15A JB1 55 
JB1 H14  H14  H 0 1 N N N 15.058 -0.298 26.726 0.410  -2.581 1.107  H14  JB1 56 
JB1 H18  H18  H 0 1 N N N 10.781 -1.254 25.990 1.000  0.138  -2.184 H18  JB1 57 
JB1 H18A H18A H 0 0 N N N 11.668 -0.376 24.698 -0.624 -0.373 -1.667 H18A JB1 58 
JB1 H18B H18B H 0 0 N N N 11.953 -2.132 24.950 0.317  0.752  -0.659 H18B JB1 59 
JB1 H12  H12  H 0 1 N N N 11.465 0.161  27.774 1.752  -2.328 -2.286 H12  JB1 60 
JB1 H12A H12A H 0 0 N N N 13.236 0.478  28.157 1.280  -3.385 -0.928 H12A JB1 61 
JB1 H11  H11  H 0 1 N N N 11.549 1.722  25.931 -0.621 -1.753 -2.681 H11  JB1 62 
JB1 H11A H11A H 0 0 N N N 12.301 2.536  27.385 -0.388 -3.510 -2.768 H11A JB1 63 
JB1 H09  H09  H 0 1 N N N 13.435 2.809  25.040 -2.437 -2.750 -1.479 H09  JB1 64 
JB1 H09A H09A H 0 0 N N N 14.451 2.412  26.510 -1.344 -3.836 -0.594 H09A JB1 65 
JB1 H07  H07  H 0 1 N N N 15.102 -0.038 23.308 -2.181 -0.337 1.286  H07  JB1 66 
JB1 H06  H06  H 0 1 N N N 14.899 2.965  23.344 -3.806 -1.979 -0.868 H06  JB1 67 
JB1 H04  H04  H 0 1 N N N 13.346 3.661  20.467 -6.034 -1.247 -1.155 H04  JB1 68 
JB1 H04A H04A H 0 0 N N N 14.880 4.128  21.339 -6.729 -1.179 0.485  H04A JB1 69 
JB1 H03  H03  H 0 1 N N N 14.987 4.208  18.779 -6.024 1.218  -1.274 H03  JB1 70 
JB1 HO02 HO02 H 0 0 N N N 17.076 3.172  18.853 -8.048 0.089  -1.848 HO02 JB1 71 
JB1 H02  H02  H 0 1 N N N 13.691 2.228  18.193 -7.168 2.509  0.560  H02  JB1 72 
JB1 H02A H02A H 0 0 N N N 15.413 1.981  17.656 -7.199 1.020  1.532  H02A JB1 73 
JB1 H01  H01  H 0 1 N N N 15.852 0.490  19.546 -5.242 2.388  2.149  H01  JB1 74 
JB1 HO01 HO01 H 0 0 N N N 14.102 -0.011 17.647 -3.620 2.791  0.443  HO01 JB1 75 
JB1 H19  H19  H 0 1 N N N 12.677 0.189  21.978 -3.337 -0.720 2.635  H19  JB1 76 
JB1 H19A H19A H 0 0 N N N 12.806 -0.970 20.436 -3.719 0.992  3.285  H19A JB1 77 
# 
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 
JB1 C31 C30  SING N N 1  
JB1 C30 C29  SING N N 2  
JB1 C29 C28  SING N N 3  
JB1 C28 C22  SING N N 4  
JB1 C22 C23  SING N N 5  
JB1 C22 C20  SING N N 6  
JB1 C23 C24  SING N N 7  
JB1 C24 O03  SING N N 8  
JB1 C20 C21  SING N N 9  
JB1 C20 C17  SING N N 10 
JB1 C17 C16  SING N N 11 
JB1 C17 C13  SING N N 12 
JB1 C16 C15  SING N N 13 
JB1 C15 C14  SING N N 14 
JB1 C14 C13  SING N N 15 
JB1 C14 C08  SING N N 16 
JB1 C13 C18  SING N N 17 
JB1 C13 C12  SING N N 18 
JB1 C12 C11  SING N N 19 
JB1 C11 C09  SING N N 20 
JB1 C09 C08  SING N N 21 
JB1 C08 C07  DOUB N N 22 
JB1 C07 C06  SING N N 23 
JB1 C06 C05  DOUB N N 24 
JB1 C05 C04  SING N N 25 
JB1 C05 C10  SING N N 26 
JB1 C04 C03  SING N N 27 
JB1 C03 O02  SING N N 28 
JB1 C03 C02  SING N N 29 
JB1 C02 C01  SING N N 30 
JB1 C01 O01  SING N N 31 
JB1 C01 C10  SING N N 32 
JB1 C10 C19  DOUB N N 33 
JB1 C31 H31  SING N N 34 
JB1 C31 H31A SING N N 35 
JB1 C31 H31B SING N N 36 
JB1 C30 H30  SING N N 37 
JB1 C30 H30A SING N N 38 
JB1 C29 H29  SING N N 39 
JB1 C29 H29A SING N N 40 
JB1 C28 H28  SING N N 41 
JB1 C28 H28A SING N N 42 
JB1 C22 H22  SING N N 43 
JB1 C23 H23  SING N N 44 
JB1 C23 H23A SING N N 45 
JB1 C24 H24  SING N N 46 
JB1 C24 H24A SING N N 47 
JB1 O03 HO03 SING N N 48 
JB1 C20 H20  SING N N 49 
JB1 C21 H21  SING N N 50 
JB1 C21 H21A SING N N 51 
JB1 C21 H21B SING N N 52 
JB1 C17 H17  SING N N 53 
JB1 C16 H16  SING N N 54 
JB1 C16 H16A SING N N 55 
JB1 C15 H15  SING N E 56 
JB1 C15 H15A SING N N 57 
JB1 C14 H14  SING N N 58 
JB1 C18 H18  SING N Z 59 
JB1 C18 H18A SING N N 60 
JB1 C18 H18B SING N N 61 
JB1 C12 H12  SING N N 62 
JB1 C12 H12A SING N N 63 
JB1 C11 H11  SING N N 64 
JB1 C11 H11A SING N N 65 
JB1 C09 H09  SING N N 66 
JB1 C09 H09A SING N N 67 
JB1 C07 H07  SING N N 68 
JB1 C06 H06  SING N N 69 
JB1 C04 H04  SING N N 70 
JB1 C04 H04A SING N N 71 
JB1 C03 H03  SING N N 72 
JB1 O02 HO02 SING N N 73 
JB1 C02 H02  SING N N 74 
JB1 C02 H02A SING N N 75 
JB1 C01 H01  SING N N 76 
JB1 O01 HO01 SING N N 77 
JB1 C19 H19  SING N N 78 
JB1 C19 H19A SING N N 79 
# 
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 
JB1 SMILES           ACDLabs              10.04 OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)C(CCCC)CCO)CCC12)CC(O)C3 
JB1 InChI            InChI                1.02b 
InChI=1/C28H46O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h10-11,19,21,24-27,29-31H,3,5-9,12-18H2,1-2,4H3/b22-10+,23-11-/t19-,21+,24-,25-,26+,27+,28-/m1/s1 
JB1 InChIKey         InChI                1.02b MBUIFNPNESWHQQ-LGKYDQOKBI 
JB1 SMILES_CANONICAL CACTVS               3.341 CCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C 
JB1 SMILES           CACTVS               3.341 CCCC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C 
JB1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C 
JB1 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCC(CCO)C(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C 
# 
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 
JB1 "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2S)-2-(2-hydroxyethyl)-1-methylhexyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)" 
JB1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol            
# 
