data_JC1
# 
_chem_comp.id                                    JC1 
_chem_comp.name                                  (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,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                     JC1 
_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        2ZXN 
_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 
JC1 C31  C31  C 0 1 N N N 7.564  -5.735 26.282 7.665  -1.916 -1.577 C31  JC1 1  
JC1 C30  C30  C 0 1 N N N 8.274  -5.418 27.586 6.431  -1.860 -0.675 C30  JC1 2  
JC1 C29  C29  C 0 1 N N N 9.509  -4.561 27.346 5.926  -0.418 -0.590 C29  JC1 3  
JC1 C28  C28  C 0 1 N N N 10.757 -5.236 27.928 4.692  -0.362 0.312  C28  JC1 4  
JC1 C22  C22  C 0 1 N N S 12.018 -4.333 27.909 4.187  1.080  0.397  C22  JC1 5  
JC1 C23  C23  C 0 1 N N N 12.660 -4.330 29.329 3.734  1.544  -0.989 C23  JC1 6  
JC1 C24  C24  C 0 1 N N N 11.812 -3.704 30.454 3.467  3.050  -0.961 C24  JC1 7  
JC1 O03  O03  O 0 1 N N N 11.039 -2.581 30.022 3.147  3.502  -2.278 O03  JC1 8  
JC1 C20  C20  C 0 1 N N S 13.113 -4.701 26.820 3.008  1.151  1.369  C20  JC1 9  
JC1 C21  C21  C 0 1 N N N 13.846 -6.015 27.158 3.501  1.634  2.735  C21  JC1 10 
JC1 C17  C17  C 0 1 N N R 14.128 -3.491 26.544 2.382  -0.237 1.514  C17  JC1 11 
JC1 C16  C16  C 0 1 N N N 15.291 -3.815 25.540 1.506  -0.302 2.793  C16  JC1 12 
JC1 C15  C15  C 0 1 N N N 15.726 -2.517 24.847 0.081  -0.713 2.325  C15  JC1 13 
JC1 C14  C14  C 0 1 N N S 14.925 -1.472 25.633 0.354  -1.437 1.005  C14  JC1 14 
JC1 C13  C13  C 0 1 N N R 13.551 -2.155 25.949 1.423  -0.507 0.365  C13  JC1 15 
JC1 C18  C18  C 0 1 N N N 12.567 -2.423 24.729 0.761  0.805  -0.060 C18  JC1 16 
JC1 C12  C12  C 0 1 N N N 12.837 -1.214 26.994 1.957  -1.204 -0.865 C12  JC1 17 
JC1 C11  C11  C 0 1 N N N 12.608 0.252  26.497 0.822  -1.251 -1.901 C11  JC1 18 
JC1 C09  C09  C 0 1 N N N 13.868 0.886  25.860 -0.403 -1.992 -1.368 C09  JC1 19 
JC1 C08  C08  C 0 1 N N N 14.591 -0.113 24.912 -0.775 -1.488 0.019  C08  JC1 20 
JC1 C07  C07  C 0 1 N N N 14.881 0.123  23.557 -2.017 -1.120 0.335  C07  JC1 21 
JC1 C06  C06  C 0 1 N N N 14.673 1.183  22.654 -3.080 -1.191 -0.670 C06  JC1 22 
JC1 C05  C05  C 0 1 N N N 14.299 1.166  21.289 -4.337 -0.818 -0.350 C05  JC1 23 
JC1 C04  C04  C 0 1 N N N 14.170 2.580  20.664 -5.465 -0.877 -1.360 C04  JC1 24 
JC1 C03  C03  C 0 1 N N R 14.890 2.657  19.293 -6.241 0.442  -1.294 C03  JC1 25 
JC1 O02  O02  O 0 1 N N N 16.302 2.551  19.506 -7.343 0.390  -2.203 O02  JC1 26 
JC1 C02  C02  C 0 1 N N N 14.432 1.508  18.347 -6.764 0.665  0.125  C02  JC1 27 
JC1 C01  C01  C 0 1 N N S 14.668 0.103  18.993 -5.588 0.879  1.083  C01  JC1 28 
JC1 O01  O01  O 0 1 N N N 14.114 -0.908 18.152 -4.863 2.050  0.702  O01  JC1 29 
JC1 C10  C10  C 0 1 N N N 14.035 0.054  20.433 -4.681 -0.338 1.005  C10  JC1 30 
JC1 C19  C19  C 0 1 N N N 13.247 -1.050 20.802 -4.216 -0.941 2.099  C19  JC1 31 
JC1 H31  H31  H 0 1 N N N 6.482  -5.812 26.462 7.403  -1.564 -2.574 H31  JC1 32 
JC1 H31A H31A H 0 0 N N N 7.758  -4.933 25.555 8.448  -1.280 -1.162 H31A JC1 33 
JC1 H31B H31B H 0 0 N N N 7.938  -6.690 25.884 8.025  -2.943 -1.637 H31B JC1 34 
JC1 H30  H30  H 0 1 N N N 7.583  -4.871 28.244 5.648  -2.495 -1.090 H30  JC1 35 
JC1 H30A H30A H 0 0 N N N 8.590  -6.364 28.051 6.694  -2.212 0.323  H30A JC1 36 
JC1 H29  H29  H 0 1 N N N 9.646  -4.423 26.263 6.708  0.217  -0.175 H29  JC1 37 
JC1 H29A H29A H 0 0 N N N 9.368  -3.589 27.841 5.663  -0.066 -1.588 H29A JC1 38 
JC1 H28  H28  H 0 1 N N N 10.544 -5.505 28.973 3.909  -0.997 -0.103 H28  JC1 39 
JC1 H28A H28A H 0 0 N N N 10.975 -6.112 27.299 4.954  -0.714 1.310  H28A JC1 40 
JC1 H22  H22  H 0 1 N N N 11.663 -3.334 27.617 4.990  1.726  0.752  H22  JC1 41 
JC1 H23  H23  H 0 1 N N N 12.849 -5.378 29.605 4.514  1.327  -1.718 H23  JC1 42 
JC1 H23A H23A H 0 0 N N N 13.561 -3.704 29.249 2.820  1.018  -1.268 H23A JC1 43 
JC1 H24  H24  H 0 1 N N N 11.121 -4.472 30.832 2.631  3.259  -0.292 H24  JC1 44 
JC1 H24A H24A H 0 0 N N N 12.507 -3.345 31.228 4.356  3.570  -0.604 H24A JC1 45 
JC1 HO03 HO03 H 0 0 N N N 10.868 -2.010 30.762 2.966  4.450  -2.336 HO03 JC1 46 
JC1 H20  H20  H 0 1 N N N 12.574 -4.874 25.877 2.262  1.848  0.986  H20  JC1 47 
JC1 H21  H21  H 0 1 N N N 14.021 -6.586 26.234 4.228  0.924  3.130  H21  JC1 48 
JC1 H21A H21A H 0 0 N N N 14.810 -5.785 27.634 3.970  2.612  2.627  H21A JC1 49 
JC1 H21B H21B H 0 0 N N N 13.230 -6.612 27.847 2.657  1.709  3.420  H21B JC1 50 
JC1 H17  H17  H 0 1 N N N 14.448 -3.354 27.587 3.159  -1.000 1.549  H17  JC1 51 
JC1 H16  H16  H 0 1 N N N 16.143 -4.246 26.087 1.903  -1.048 3.481  H16  JC1 52 
JC1 H16A H16A H 0 0 N N N 14.943 -4.539 24.789 1.474  0.675  3.275  H16A JC1 53 
JC1 H15  H15  H 0 1 N N N 16.811 -2.350 24.917 -0.384 -1.386 3.046  H15  JC1 54 
JC1 H15A H15A H 0 0 N N N 15.536 -2.504 23.764 -0.541 0.168  2.162  H15A JC1 55 
JC1 H14  H14  H 0 1 N N N 15.556 -1.189 26.489 0.761  -2.431 1.187  H14  JC1 56 
JC1 H18  H18  H 0 1 N N N 11.533 -2.485 25.098 1.465  1.394  -0.646 H18  JC1 57 
JC1 H18A H18A H 0 0 N N N 12.649 -1.599 24.004 -0.122 0.588  -0.662 H18A JC1 58 
JC1 H18B H18B H 0 0 N N N 12.839 -3.370 24.240 0.466  1.367  0.827  H18B JC1 59 
JC1 H12  H12  H 0 1 N N N 11.853 -1.650 27.222 2.803  -0.648 -1.268 H12  JC1 60 
JC1 H12A H12A H 0 0 N N N 13.502 -1.151 27.868 2.267  -2.218 -0.611 H12A JC1 61 
JC1 H11  H11  H 0 1 N N N 11.810 0.238  25.740 0.535  -0.231 -2.160 H11  JC1 62 
JC1 H11A H11A H 0 0 N N N 12.344 0.859  27.376 1.180  -1.755 -2.798 H11A JC1 63 
JC1 H09  H09  H 0 1 N N N 13.565 1.770  25.279 -1.242 -1.833 -2.045 H09  JC1 64 
JC1 H09A H09A H 0 0 N N N 14.563 1.162  26.667 -0.182 -3.058 -1.315 H09A JC1 65 
JC1 H07  H07  H 0 1 N N N 15.387 -0.713 23.096 -2.239 -0.768 1.332  H07  JC1 66 
JC1 H06  H06  H 0 1 N N N 14.823 2.168  23.070 -2.859 -1.543 -1.666 H06  JC1 67 
JC1 H04  H04  H 0 1 N N N 13.104 2.809  20.519 -5.054 -1.012 -2.361 H04  JC1 68 
JC1 H04A H04A H 0 0 N N N 14.638 3.306  21.345 -6.129 -1.707 -1.120 H04A JC1 69 
JC1 H03  H03  H 0 1 N N N 14.636 3.617  18.819 -5.582 1.265  -1.571 H03  JC1 70 
JC1 HO02 HO02 H 0 0 N N N 16.748 2.528  18.668 -7.086 0.255  -3.126 HO02 JC1 71 
JC1 H02  H02  H 0 1 N N N 13.358 1.627  18.140 -7.408 1.544  0.140  H02  JC1 72 
JC1 H02A H02A H 0 0 N N N 15.023 1.566  17.421 -7.335 -0.207 0.442  H02A JC1 73 
JC1 H01  H01  H 0 1 N N N 15.748 -0.079 19.093 -5.959 0.993  2.102  H01  JC1 74 
JC1 HO01 HO01 H 0 0 N N N 13.991 -0.560 17.277 -4.104 2.245  1.268  HO01 JC1 75 
JC1 H19  H19  H 0 1 N N N 12.924 -0.861 21.815 -3.572 -1.802 2.008  H19  JC1 76 
JC1 H19A H19A H 0 0 N N N 13.012 -1.912 20.195 -4.485 -0.567 3.076  H19A JC1 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 
JC1 C31 C30  SING N N 1  
JC1 C30 C29  SING N N 2  
JC1 C29 C28  SING N N 3  
JC1 C28 C22  SING N N 4  
JC1 C22 C23  SING N N 5  
JC1 C22 C20  SING N N 6  
JC1 C23 C24  SING N N 7  
JC1 C24 O03  SING N N 8  
JC1 C20 C21  SING N N 9  
JC1 C20 C17  SING N N 10 
JC1 C17 C16  SING N N 11 
JC1 C17 C13  SING N N 12 
JC1 C16 C15  SING N N 13 
JC1 C15 C14  SING N N 14 
JC1 C14 C13  SING N N 15 
JC1 C14 C08  SING N N 16 
JC1 C13 C18  SING N N 17 
JC1 C13 C12  SING N N 18 
JC1 C12 C11  SING N N 19 
JC1 C11 C09  SING N N 20 
JC1 C09 C08  SING N N 21 
JC1 C08 C07  DOUB N N 22 
JC1 C07 C06  SING N N 23 
JC1 C06 C05  DOUB N N 24 
JC1 C05 C04  SING N N 25 
JC1 C05 C10  SING N N 26 
JC1 C04 C03  SING N N 27 
JC1 C03 O02  SING N N 28 
JC1 C03 C02  SING N N 29 
JC1 C02 C01  SING N N 30 
JC1 C01 O01  SING N N 31 
JC1 C01 C10  SING N N 32 
JC1 C10 C19  DOUB N N 33 
JC1 C31 H31  SING N N 34 
JC1 C31 H31A SING N N 35 
JC1 C31 H31B SING N N 36 
JC1 C30 H30  SING N N 37 
JC1 C30 H30A SING N N 38 
JC1 C29 H29  SING N N 39 
JC1 C29 H29A SING N N 40 
JC1 C28 H28  SING N N 41 
JC1 C28 H28A SING N N 42 
JC1 C22 H22  SING N N 43 
JC1 C23 H23  SING N N 44 
JC1 C23 H23A SING N N 45 
JC1 C24 H24  SING N N 46 
JC1 C24 H24A SING N N 47 
JC1 O03 HO03 SING N N 48 
JC1 C20 H20  SING N N 49 
JC1 C21 H21  SING N N 50 
JC1 C21 H21A SING N N 51 
JC1 C21 H21B SING N N 52 
JC1 C17 H17  SING N N 53 
JC1 C16 H16  SING N N 54 
JC1 C16 H16A SING N N 55 
JC1 C15 H15  SING N E 56 
JC1 C15 H15A SING N N 57 
JC1 C14 H14  SING N N 58 
JC1 C18 H18  SING N Z 59 
JC1 C18 H18A SING N N 60 
JC1 C18 H18B SING N N 61 
JC1 C12 H12  SING N N 62 
JC1 C12 H12A SING N N 63 
JC1 C11 H11  SING N N 64 
JC1 C11 H11A SING N N 65 
JC1 C09 H09  SING N N 66 
JC1 C09 H09A SING N N 67 
JC1 C07 H07  SING N N 68 
JC1 C06 H06  SING N N 69 
JC1 C04 H04  SING N N 70 
JC1 C04 H04A SING N N 71 
JC1 C03 H03  SING N N 72 
JC1 O02 HO02 SING N N 73 
JC1 C02 H02  SING N N 74 
JC1 C02 H02A SING N N 75 
JC1 C01 H01  SING N N 76 
JC1 O01 HO01 SING N N 77 
JC1 C19 H19  SING N N 78 
JC1 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 
JC1 SMILES           ACDLabs              10.04 OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)C(CCCC)CCO)CCC12)CC(O)C3 
JC1 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+/m0/s1 
JC1 InChIKey         InChI                1.02b MBUIFNPNESWHQQ-LZGZZAKVBR 
JC1 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 
JC1 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 
JC1 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 
JC1 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 
JC1 "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1S,2S)-2-(2-hydroxyethyl)-1-methylhexyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)" 
JC1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,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            
# 
