data_YS2
# 
_chem_comp.id                                    YS2 
_chem_comp.name                                  "(1R,3R,7E,17beta)-17-[(2R)-5-hydroxypentan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H38 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-04-23 
_chem_comp.pdbx_modified_date                    2012-05-18 
_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                        374.557 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YS2 
_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        3VRT 
_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 
YS2 O3  O3  O 0 1 N N N 10.515 -5.784 27.387 -8.149 -2.608 -1.012 O3  YS2 1  
YS2 C24 C24 C 0 1 N N N 11.399 -4.738 26.968 -7.315 -2.057 0.009  C24 YS2 2  
YS2 C23 C23 C 0 1 N N N 12.679 -4.792 27.793 -6.158 -1.291 -0.635 C23 YS2 3  
YS2 C22 C22 C 0 1 N N N 13.056 -3.409 28.309 -5.266 -0.701 0.459  C22 YS2 4  
YS2 C20 C20 C 0 1 N N R 12.901 -2.358 27.216 -4.108 0.065  -0.185 C20 YS2 5  
YS2 C21 C21 C 0 1 N N N 11.697 -1.463 27.486 -4.658 1.269  -0.952 C21 YS2 6  
YS2 C17 C17 C 0 1 N N R 14.171 -1.533 27.069 -3.148 0.549  0.904  C17 YS2 7  
YS2 C13 C13 C 0 1 N N R 13.878 -0.112 26.622 -1.971 1.283  0.282  C13 YS2 8  
YS2 C18 C18 C 0 1 N N N 12.716 -0.128 25.640 -1.635 0.646  -1.068 C18 YS2 9  
YS2 C12 C12 C 0 1 N N N 13.622 0.907  27.713 -2.066 2.782  0.117  C12 YS2 10 
YS2 C11 C11 C 0 1 N N N 13.264 2.242  27.051 -0.804 3.247  -0.629 C11 YS2 11 
YS2 C9  C9  C 0 1 N N N 14.179 2.679  25.896 0.470  2.883  0.131  C9  YS2 12 
YS2 C16 C16 C 0 1 N N N 15.104 -2.102 26.000 -2.524 -0.661 1.649  C16 YS2 13 
YS2 C15 C15 C 0 1 N N N 15.578 -0.928 25.140 -0.983 -0.514 1.505  C15 YS2 14 
YS2 C14 C14 C 0 1 N N S 15.146 0.300  25.924 -0.807 0.991  1.272  C14 YS2 15 
YS2 C8  C8  C 0 1 N N N 14.790 1.517  25.139 0.442  1.423  0.562  C8  YS2 16 
YS2 C7  C7  C 0 1 N N N 15.002 1.581  23.818 1.450  0.591  0.326  C7  YS2 17 
YS2 C6  C6  C 0 1 N N N 14.643 2.787  23.078 2.651  1.071  -0.376 C6  YS2 18 
YS2 C5  C5  C 0 1 N N N 14.222 2.694  21.809 3.612  0.216  -0.708 C5  YS2 19 
YS2 C4  C4  C 0 1 N N N 13.850 3.941  21.043 4.908  0.712  -1.309 C4  YS2 20 
YS2 C10 C10 C 0 1 N N N 14.119 1.342  21.145 3.432  -1.268 -0.488 C10 YS2 21 
YS2 C1  C1  C 0 1 N N R 14.855 1.374  19.810 4.599  -1.782 0.364  C1  YS2 22 
YS2 O1  O1  O 0 1 N N N 14.502 0.218  19.043 4.589  -3.211 0.381  O1  YS2 23 
YS2 C2  C2  C 0 1 N N N 14.468 2.612  19.056 5.893  -1.287 -0.242 C2  YS2 24 
YS2 C28 C28 C 0 1 N N N 14.022 2.518  17.818 6.842  -2.128 -0.570 C28 YS2 25 
YS2 C3  C3  C 0 1 N N R 14.588 3.957  19.710 6.073  0.194  -0.455 C3  YS2 26 
YS2 O2  O2  O 0 1 N N N 15.970 4.258  19.933 6.083  0.863  0.808  O2  YS2 27 
YS2 H1  H1  H 0 1 N N N 9.717  -5.750 26.872 -8.905 -3.108 -0.676 H1  YS2 28 
YS2 H2  H2  H 0 1 N N N 11.643 -4.869 25.904 -7.901 -1.377 0.629  H2  YS2 29 
YS2 H3  H3  H 0 1 N N N 10.909 -3.764 27.114 -6.919 -2.862 0.628  H3  YS2 30 
YS2 H4  H4  H 0 1 N N N 12.527 -5.466 28.649 -5.573 -1.971 -1.254 H4  YS2 31 
YS2 H5  H5  H 0 1 N N N 13.496 -5.176 27.164 -6.555 -0.486 -1.253 H5  YS2 32 
YS2 H6  H6  H 0 1 N N N 14.102 -3.424 28.648 -5.851 -0.021 1.079  H6  YS2 33 
YS2 H7  H7  H 0 1 N N N 12.401 -3.149 29.154 -4.869 -1.506 1.078  H7  YS2 34 
YS2 H8  H8  H 0 1 N N N 12.726 -2.882 26.265 -3.576 -0.592 -0.872 H8  YS2 35 
YS2 H9  H9  H 0 1 N N N 10.794 -2.083 27.588 -3.833 1.814  -1.411 H9  YS2 36 
YS2 H10 H10 H 0 1 N N N 11.861 -0.899 28.416 -5.341 0.924  -1.728 H10 YS2 37 
YS2 H11 H11 H 0 1 N N N 11.567 -0.761 26.649 -5.190 1.926  -0.264 H11 YS2 38 
YS2 H12 H12 H 0 1 N N N 14.700 -1.508 28.033 -3.671 1.198  1.607  H12 YS2 39 
YS2 H13 H13 H 0 1 N N N 11.797 -0.431 26.163 -2.443 0.841  -1.773 H13 YS2 40 
YS2 H14 H14 H 0 1 N N N 12.582 0.878  25.215 -0.708 1.074  -1.451 H14 YS2 41 
YS2 H15 H15 H 0 1 N N N 12.929 -0.843 24.831 -1.513 -0.430 -0.942 H15 YS2 42 
YS2 H16 H16 H 0 1 N N N 12.788 0.571  28.347 -2.953 3.035  -0.463 H16 YS2 43 
YS2 H17 H17 H 0 1 N N N 14.526 1.028  28.329 -2.115 3.259  1.096  H17 YS2 44 
YS2 H18 H18 H 0 1 N N N 13.299 3.023  27.825 -0.779 2.777  -1.612 H18 YS2 45 
YS2 H19 H19 H 0 1 N N N 12.240 2.161  26.659 -0.844 4.329  -0.754 H19 YS2 46 
YS2 H20 H20 H 0 1 N N N 14.993 3.293  26.309 1.333  3.049  -0.515 H20 YS2 47 
YS2 H21 H21 H 0 1 N N N 13.587 3.282  25.191 0.555  3.516  1.014  H21 YS2 48 
YS2 H22 H22 H 0 1 N N N 14.564 -2.831 25.378 -2.806 -0.638 2.701  H22 YS2 49 
YS2 H23 H23 H 0 1 N N N 15.966 -2.593 26.475 -2.857 -1.593 1.192  H23 YS2 50 
YS2 H24 H24 H 0 1 N N N 15.098 -0.949 24.151 -0.478 -0.825 2.420  H24 YS2 51 
YS2 H25 H25 H 0 1 N N N 16.671 -0.949 25.018 -0.619 -1.083 0.649  H25 YS2 52 
YS2 H26 H26 H 0 1 N N N 15.915 0.548  26.670 -0.940 1.544  2.201  H26 YS2 53 
YS2 H27 H27 H 0 1 N N N 15.439 0.740  23.300 1.389  -0.437 0.649  H27 YS2 54 
YS2 H28 H28 H 0 1 N N N 14.717 3.754  23.553 2.751  2.118  -0.620 H28 YS2 55 
YS2 H29 H29 H 0 1 N N N 14.131 4.829  21.629 5.006  0.337  -2.327 H29 YS2 56 
YS2 H30 H30 H 0 1 N N N 12.765 3.950  20.862 4.914  1.802  -1.318 H30 YS2 57 
YS2 H31 H31 H 0 1 N N N 13.060 1.097  20.974 2.491  -1.449 0.033  H31 YS2 58 
YS2 H32 H32 H 0 1 N N N 14.572 0.579  21.795 3.423  -1.783 -1.449 H32 YS2 59 
YS2 H33 H33 H 0 1 N N N 15.938 1.388  20.000 4.504  -1.403 1.382  H33 YS2 60 
YS2 H34 H34 H 0 1 N N N 14.747 -0.566 19.520 5.302  -3.603 0.903  H34 YS2 61 
YS2 H35 H35 H 0 1 N N N 13.935 1.550  17.347 7.764  -1.761 -0.998 H35 YS2 62 
YS2 H36 H36 H 0 1 N N N 13.743 3.409  17.275 6.703  -3.187 -0.413 H36 YS2 63 
YS2 H37 H37 H 0 1 N N N 14.133 4.719  19.059 7.014  0.377  -0.974 H37 YS2 64 
YS2 H38 H38 H 0 1 N N N 16.046 5.110  20.347 6.790  0.573  1.401  H38 YS2 65 
# 
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 
YS2 C28 C2  DOUB N N 1  
YS2 O1  C1  SING N N 2  
YS2 C2  C3  SING N N 3  
YS2 C2  C1  SING N N 4  
YS2 C3  O2  SING N N 5  
YS2 C3  C4  SING N N 6  
YS2 C1  C10 SING N N 7  
YS2 C4  C5  SING N N 8  
YS2 C10 C5  SING N N 9  
YS2 C5  C6  DOUB N N 10 
YS2 C6  C7  SING N N 11 
YS2 C7  C8  DOUB N E 12 
YS2 C8  C9  SING N N 13 
YS2 C8  C14 SING N N 14 
YS2 C15 C14 SING N N 15 
YS2 C15 C16 SING N N 16 
YS2 C18 C13 SING N N 17 
YS2 C9  C11 SING N N 18 
YS2 C14 C13 SING N N 19 
YS2 C16 C17 SING N N 20 
YS2 C13 C17 SING N N 21 
YS2 C13 C12 SING N N 22 
YS2 C24 O3  SING N N 23 
YS2 C24 C23 SING N N 24 
YS2 C11 C12 SING N N 25 
YS2 C17 C20 SING N N 26 
YS2 C20 C21 SING N N 27 
YS2 C20 C22 SING N N 28 
YS2 C23 C22 SING N N 29 
YS2 O3  H1  SING N N 30 
YS2 C24 H2  SING N N 31 
YS2 C24 H3  SING N N 32 
YS2 C23 H4  SING N N 33 
YS2 C23 H5  SING N N 34 
YS2 C22 H6  SING N N 35 
YS2 C22 H7  SING N N 36 
YS2 C20 H8  SING N N 37 
YS2 C21 H9  SING N N 38 
YS2 C21 H10 SING N N 39 
YS2 C21 H11 SING N N 40 
YS2 C17 H12 SING N N 41 
YS2 C18 H13 SING N N 42 
YS2 C18 H14 SING N N 43 
YS2 C18 H15 SING N N 44 
YS2 C12 H16 SING N N 45 
YS2 C12 H17 SING N N 46 
YS2 C11 H18 SING N N 47 
YS2 C11 H19 SING N N 48 
YS2 C9  H20 SING N N 49 
YS2 C9  H21 SING N N 50 
YS2 C16 H22 SING N N 51 
YS2 C16 H23 SING N N 52 
YS2 C15 H24 SING N N 53 
YS2 C15 H25 SING N N 54 
YS2 C14 H26 SING N N 55 
YS2 C7  H27 SING N N 56 
YS2 C6  H28 SING N N 57 
YS2 C4  H29 SING N N 58 
YS2 C4  H30 SING N N 59 
YS2 C10 H31 SING N N 60 
YS2 C10 H32 SING N N 61 
YS2 C1  H33 SING N N 62 
YS2 O1  H34 SING N N 63 
YS2 C28 H35 SING N N 64 
YS2 C28 H36 SING N N 65 
YS2 C3  H37 SING N N 66 
YS2 O2  H38 SING N N 67 
# 
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 
YS2 SMILES           ACDLabs              12.01 "OC3C(=C)\C(O)C/C(=C\C=C1/CCCC2(C)C(C(C)CCCO)CCC12)C3"                                                                                                                               
YS2 InChI            InChI                1.03  "InChI=1S/C24H38O3/c1-16(6-5-13-25)20-10-11-21-19(7-4-12-24(20,21)3)9-8-18-14-22(26)17(2)23(27)15-18/h8-9,16,20-23,25-27H,2,4-7,10-15H2,1,3H3/b19-9+/t16-,20-,21+,22-,23-,24-/m1/s1" 
YS2 InChIKey         InChI                1.03  JPGZPBYJMAWTHF-HCMYXCKPSA-N                                                                                                                                                          
YS2 SMILES_CANONICAL CACTVS               3.370 "C[C@H](CCCO)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3"                                                                                                           
YS2 SMILES           CACTVS               3.370 "C[CH](CCCO)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3"                                                                                                                    
YS2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](CCCO)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C"                                                                                                        
YS2 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(CCCO)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)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 
YS2 "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,3R,7E,17beta)-17-[(2R)-5-hydroxypentan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol"                                                                  
YS2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-oxidanylpentan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YS2 "Create component" 2012-04-23 PDBJ 
# 
