data_TEY
# 
_chem_comp.id                                    TEY 
_chem_comp.name                                  
"(1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-[2-(1,2,3,4-tetrazol-2-yl)ethyl]cyclohexane-1,3-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H48 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-01-24 
_chem_comp.pdbx_modified_date                    2014-01-17 
_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                        512.727 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TEY 
_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        4ITE 
_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 
TEY O20 O20 O 0 1 N N N 4.296  0.856   -31.115 -8.574 2.922  1.464  O20 TEY 1  
TEY C17 C17 C 0 1 N N N 4.640  -0.370  -31.794 -7.997 3.445  0.266  C17 TEY 2  
TEY C19 C19 C 0 1 N N N 3.664  -1.487  -31.459 -9.065 4.202  -0.526 C19 TEY 3  
TEY C18 C18 C 0 1 N N N 4.537  -0.160  -33.285 -6.857 4.400  0.625  C18 TEY 4  
TEY C16 C16 C 0 1 N N N 6.021  -0.813  -31.333 -7.452 2.295  -0.582 C16 TEY 5  
TEY C15 C15 C 0 1 N N N 7.157  0.138   -31.674 -6.384 1.539  0.210  C15 TEY 6  
TEY C14 C14 C 0 1 N N N 8.420  -0.347  -30.973 -5.838 0.389  -0.639 C14 TEY 7  
TEY C12 C12 C 0 1 N N R 9.609  0.543   -31.347 -4.770 -0.368 0.153  C12 TEY 8  
TEY C13 C13 C 0 1 N N N 9.541  1.950   -30.718 -5.414 -1.034 1.371  C13 TEY 9  
TEY C9  C9  C 0 1 N N R 10.987 -0.106  -31.083 -4.137 -1.439 -0.738 C9  TEY 10 
TEY C8  C8  C 0 1 N N N 11.201 -0.758  -29.710 -3.446 -0.782 -1.961 C8  TEY 11 
TEY C7  C7  C 0 1 N N N 12.491 -1.609  -29.892 -1.960 -1.239 -1.921 C7  TEY 12 
TEY C5  C5  C 0 1 N N R 11.580 -1.098  -32.094 -3.022 -2.155 0.008  C5  TEY 13 
TEY C10 C10 C 0 1 N N N 10.765 -2.380  -32.270 -2.339 -1.172 0.961  C10 TEY 14 
TEY C2  C2  C 0 1 N N N 11.949 -0.504  -33.454 -3.362 -3.415 0.770  C2  TEY 15 
TEY C3  C3  C 0 1 N N N 12.899 -1.393  -34.293 -2.093 -3.865 1.512  C3  TEY 16 
TEY C4  C4  C 0 1 N N N 14.083 -2.039  -33.538 -0.937 -4.130 0.550  C4  TEY 17 
TEY C6  C6  C 0 1 N N S 12.884 -1.405  -31.367 -2.029 -2.543 -1.124 C6  TEY 18 
TEY C1  C1  C 0 1 N N N 13.621 -2.475  -32.155 -0.773 -2.974 -0.426 C1  TEY 19 
TEY C21 C21 C 0 1 N N N 13.806 -3.723  -31.692 0.403  -2.386 -0.646 C21 TEY 20 
TEY C22 C22 C 0 1 N N N 14.508 -4.747  -32.461 1.597  -2.850 0.064  C22 TEY 21 
TEY C23 C23 C 0 1 N N N 14.356 -6.086  -32.263 2.787  -2.255 -0.158 C23 TEY 22 
TEY C24 C24 C 0 1 N N N 15.182 -7.019  -33.131 4.047  -2.709 0.552  C24 TEY 23 
TEY C28 C28 C 0 1 N N N 13.462 -6.707  -31.258 2.927  -1.133 -1.110 C28 TEY 24 
TEY C29 C29 C 0 1 N N N 12.195 -6.297  -31.056 2.327  -1.147 -2.299 C29 TEY 25 
TEY C27 C27 C 0 1 N N S 14.026 -7.888  -30.501 3.786  0.035  -0.667 C27 TEY 26 
TEY O30 O30 O 0 1 N N N 13.038 -8.566  -29.712 3.093  0.792  0.328  O30 TEY 27 
TEY C26 C26 C 0 1 N N S 14.608 -8.886  -31.486 5.088  -0.518 -0.080 C26 TEY 28 
TEY C25 C25 C 0 1 N N R 15.713 -8.185  -32.277 4.777  -1.469 1.080  C25 TEY 29 
TEY O32 O32 O 0 1 N N N 16.724 -7.726  -31.354 5.997  -1.868 1.709  O32 TEY 30 
TEY C31 C31 C 0 1 N N N 13.553 -9.468  -32.450 5.950  0.640  0.427  C31 TEY 31 
TEY C33 C33 C 0 1 N N N 12.950 -10.858 -32.198 6.376  1.514  -0.755 C33 TEY 32 
TEY N34 N34 N 0 1 Y N N 13.965 -11.872 -31.847 7.201  2.623  -0.269 N34 TEY 33 
TEY N35 N35 N 0 1 Y N N 15.089 -12.156 -32.623 6.760  3.774  0.107  N35 TEY 34 
TEY C36 C36 C 0 1 Y N N 15.728 -13.136 -31.953 7.788  4.500  0.473  C36 TEY 35 
TEY N37 N37 N 0 1 Y N N 15.030 -13.447 -30.831 8.874  3.745  0.305  N37 TEY 36 
TEY N38 N38 N 0 1 Y N N 13.866 -12.664 -30.718 8.483  2.601  -0.145 N38 TEY 37 
TEY H1  H1  H 0 1 N N N 4.360  0.727   -30.176 -9.306 2.307  1.312  H1  TEY 38 
TEY H2  H2  H 0 1 N N N 3.693  -1.688  -30.378 -9.878 3.522  -0.781 H2  TEY 39 
TEY H3  H3  H 0 1 N N N 2.647  -1.184  -31.748 -9.454 5.021  0.079  H3  TEY 40 
TEY H4  H4  H 0 1 N N N 3.946  -2.397  -32.009 -8.625 4.602  -1.440 H4  TEY 41 
TEY H5  H5  H 0 1 N N N 5.225  0.642   -33.591 -7.245 5.220  1.230  H5  TEY 42 
TEY H6  H6  H 0 1 N N N 4.805  -1.091  -33.806 -6.096 3.861  1.189  H6  TEY 43 
TEY H7  H7  H 0 1 N N N 3.506  0.122   -33.545 -6.416 4.800  -0.289 H7  TEY 44 
TEY H8  H8  H 0 1 N N N 5.993  -0.930  -30.240 -8.264 1.615  -0.838 H8  TEY 45 
TEY H9  H9  H 0 1 N N N 6.240  -1.785  -31.800 -7.011 2.695  -1.496 H9  TEY 46 
TEY H10 H10 H 0 1 N N N 7.318  0.149   -32.762 -5.571 2.219  0.465  H10 TEY 47 
TEY H11 H11 H 0 1 N N N 6.908  1.153   -31.330 -6.824 1.139  1.123  H11 TEY 48 
TEY H12 H12 H 0 1 N N N 8.268  -0.311  -29.884 -6.651 -0.292 -0.894 H12 TEY 49 
TEY H13 H13 H 0 1 N N N 8.631  -1.382  -31.280 -5.398 0.788  -1.553 H13 TEY 50 
TEY H14 H14 H 0 1 N N N 9.548  0.693   -32.435 -4.001 0.330  0.485  H14 TEY 51 
TEY H15 H15 H 0 1 N N N 8.554  2.394   -30.917 -5.865 -0.271 2.006  H15 TEY 52 
TEY H16 H16 H 0 1 N N N 9.696  1.874   -29.632 -6.183 -1.732 1.039  H16 TEY 53 
TEY H17 H17 H 0 1 N N N 10.324 2.586   -31.157 -4.653 -1.573 1.936  H17 TEY 54 
TEY H18 H18 H 0 1 N N N 11.689 0.741   -31.092 -4.893 -2.151 -1.067 H18 TEY 55 
TEY H19 H19 H 0 1 N N N 11.344 0.007   -28.932 -3.917 -1.120 -2.884 H19 TEY 56 
TEY H20 H20 H 0 1 N N N 10.346 -1.397  -29.443 -3.506 0.304  -1.887 H20 TEY 57 
TEY H21 H21 H 0 1 N N N 12.288 -2.671  -29.687 -1.584 -1.421 -2.928 H21 TEY 58 
TEY H22 H22 H 0 1 N N N 13.289 -1.252  -29.224 -1.343 -0.501 -1.407 H22 TEY 59 
TEY H23 H23 H 0 1 N N N 10.510 -2.791  -31.282 -2.153 -0.232 0.442  H23 TEY 60 
TEY H24 H24 H 0 1 N N N 9.841  -2.154  -32.823 -2.984 -0.991 1.821  H24 TEY 61 
TEY H25 H25 H 0 1 N N N 11.358 -3.117  -32.832 -1.392 -1.592 1.300  H25 TEY 62 
TEY H26 H26 H 0 1 N N N 12.441 0.465   -33.286 -4.158 -3.211 1.486  H26 TEY 63 
TEY H27 H27 H 0 1 N N N 11.023 -0.351  -34.027 -3.681 -4.192 0.075  H27 TEY 64 
TEY H28 H28 H 0 1 N N N 13.316 -0.770  -35.098 -1.798 -3.087 2.216  H28 TEY 65 
TEY H29 H29 H 0 1 N N N 12.299 -2.204  -34.730 -2.311 -4.779 2.066  H29 TEY 66 
TEY H30 H30 H 0 1 N N N 14.442 -2.915  -34.098 -0.016 -4.252 1.120  H30 TEY 67 
TEY H31 H31 H 0 1 N N N 14.899 -1.308  -33.439 -1.137 -5.045 -0.008 H31 TEY 68 
TEY H32 H32 H 0 1 N N N 13.498 -0.493  -31.409 -2.434 -3.349 -1.737 H32 TEY 69 
TEY H33 H33 H 0 1 N N N 13.421 -3.978  -30.716 0.475  -1.568 -1.347 H33 TEY 70 
TEY H34 H34 H 0 1 N N N 15.189 -4.423  -33.234 1.525  -3.668 0.766  H34 TEY 71 
TEY H35 H35 H 0 1 N N N 16.029 -6.465  -33.561 3.785  -3.362 1.384  H35 TEY 72 
TEY H36 H36 H 0 1 N N N 14.554 -7.416  -33.942 4.690  -3.244 -0.147 H36 TEY 73 
TEY H37 H37 H 0 1 N N N 11.567 -6.814  -30.345 1.720  -1.993 -2.588 H37 TEY 74 
TEY H38 H38 H 0 1 N N N 11.807 -5.452  -31.605 2.447  -0.313 -2.975 H38 TEY 75 
TEY H39 H39 H 0 1 N N N 14.836 -7.530  -29.849 4.009  0.672  -1.523 H39 TEY 76 
TEY H40 H40 H 0 1 N N N 12.660 -7.959  -29.087 2.250  1.158  0.028  H40 TEY 77 
TEY H41 H41 H 0 1 N N N 15.056 -9.717  -30.921 5.631  -1.062 -0.853 H41 TEY 78 
TEY H42 H42 H 0 1 N N N 16.160 -8.923  -32.959 4.146  -0.959 1.806  H42 TEY 79 
TEY H43 H43 H 0 1 N N N 17.038 -8.459  -30.838 5.875  -2.468 2.457  H43 TEY 80 
TEY H44 H44 H 0 1 N N N 14.020 -9.503  -33.445 5.375  1.239  1.133  H44 TEY 81 
TEY H45 H45 H 0 1 N N N 12.713 -8.758  -32.464 6.836  0.243  0.923  H45 TEY 82 
TEY H46 H46 H 0 1 N N N 12.229 -10.783 -31.371 6.951  0.915  -1.461 H46 TEY 83 
TEY H47 H47 H 0 1 N N N 12.429 -11.185 -33.110 5.491  1.910  -1.251 H47 TEY 84 
TEY H48 H48 H 0 1 N N N 16.652 -13.602 -32.261 7.760  5.515  0.840  H48 TEY 85 
# 
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 
TEY C3  C4  SING N N 1  
TEY C3  C2  SING N N 2  
TEY C4  C1  SING N N 3  
TEY C2  C5  SING N N 4  
TEY C18 C17 SING N N 5  
TEY C24 C25 SING N N 6  
TEY C24 C23 SING N N 7  
TEY N35 C36 DOUB Y N 8  
TEY N35 N34 SING Y N 9  
TEY C22 C23 DOUB N Z 10 
TEY C22 C21 SING N N 11 
TEY C31 C33 SING N N 12 
TEY C31 C26 SING N N 13 
TEY C25 C26 SING N N 14 
TEY C25 O32 SING N N 15 
TEY C10 C5  SING N N 16 
TEY C23 C28 SING N N 17 
TEY C33 N34 SING N N 18 
TEY C1  C21 DOUB N E 19 
TEY C1  C6  SING N N 20 
TEY C5  C6  SING N N 21 
TEY C5  C9  SING N N 22 
TEY C36 N37 SING Y N 23 
TEY N34 N38 SING Y N 24 
TEY C17 C19 SING N N 25 
TEY C17 C16 SING N N 26 
TEY C17 O20 SING N N 27 
TEY C15 C16 SING N N 28 
TEY C15 C14 SING N N 29 
TEY C26 C27 SING N N 30 
TEY C6  C7  SING N N 31 
TEY C12 C9  SING N N 32 
TEY C12 C14 SING N N 33 
TEY C12 C13 SING N N 34 
TEY C28 C29 DOUB N N 35 
TEY C28 C27 SING N N 36 
TEY C9  C8  SING N N 37 
TEY N37 N38 DOUB Y N 38 
TEY C27 O30 SING N N 39 
TEY C7  C8  SING N N 40 
TEY O20 H1  SING N N 41 
TEY C19 H2  SING N N 42 
TEY C19 H3  SING N N 43 
TEY C19 H4  SING N N 44 
TEY C18 H5  SING N N 45 
TEY C18 H6  SING N N 46 
TEY C18 H7  SING N N 47 
TEY C16 H8  SING N N 48 
TEY C16 H9  SING N N 49 
TEY C15 H10 SING N N 50 
TEY C15 H11 SING N N 51 
TEY C14 H12 SING N N 52 
TEY C14 H13 SING N N 53 
TEY C12 H14 SING N N 54 
TEY C13 H15 SING N N 55 
TEY C13 H16 SING N N 56 
TEY C13 H17 SING N N 57 
TEY C9  H18 SING N N 58 
TEY C8  H19 SING N N 59 
TEY C8  H20 SING N N 60 
TEY C7  H21 SING N N 61 
TEY C7  H22 SING N N 62 
TEY C10 H23 SING N N 63 
TEY C10 H24 SING N N 64 
TEY C10 H25 SING N N 65 
TEY C2  H26 SING N N 66 
TEY C2  H27 SING N N 67 
TEY C3  H28 SING N N 68 
TEY C3  H29 SING N N 69 
TEY C4  H30 SING N N 70 
TEY C4  H31 SING N N 71 
TEY C6  H32 SING N N 72 
TEY C21 H33 SING N N 73 
TEY C22 H34 SING N N 74 
TEY C24 H35 SING N N 75 
TEY C24 H36 SING N N 76 
TEY C29 H37 SING N N 77 
TEY C29 H38 SING N N 78 
TEY C27 H39 SING N N 79 
TEY O30 H40 SING N N 80 
TEY C26 H41 SING N N 81 
TEY C25 H42 SING N N 82 
TEY O32 H43 SING N N 83 
TEY C31 H44 SING N N 84 
TEY C31 H45 SING N N 85 
TEY C33 H46 SING N N 86 
TEY C33 H47 SING N N 87 
TEY C36 H48 SING N N 88 
# 
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 
TEY SMILES           ACDLabs              12.01 "n1cnnn1CCC4C(O)CC(=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23)\C(=C)C4O" 
TEY InChI            InChI                1.03  
"InChI=1S/C30H48N4O3/c1-20(8-6-15-29(3,4)37)25-12-13-26-22(9-7-16-30(25,26)5)10-11-23-18-27(35)24(28(36)21(23)2)14-17-34-32-19-31-33-34/h10-11,19-20,24-28,35-37H,2,6-9,12-18H2,1,3-5H3/b22-10+,23-11-/t20-,24+,25-,26+,27-,28-,30-/m1/s1" 
TEY InChIKey         InChI                1.03  IFHRQILUGOUOIV-YVUZACRZSA-N 
TEY SMILES_CANONICAL CACTVS               3.370 "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)[C@H](CCn4ncnn4)[C@H](O)C3=C" 
TEY SMILES           CACTVS               3.370 "C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](CCn4ncnn4)[CH](O)C3=C" 
TEY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)CCn4ncnn4)O)C" 
TEY SMILES           "OpenEye OEToolkits" 1.7.6 "CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)CCn4ncnn4)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 
TEY "SYSTEMATIC NAME" ACDLabs              12.01 "(1S,2S,3R,5Z,7E,14beta,17alpha)-2-[2-(2H-tetrazol-2-yl)ethyl]-9,10-secocholesta-5,7,10-triene-1,3,25-triol" 
TEY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 
"(1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-[2-(1,2,3,4-tetrazol-2-yl)ethyl]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 
TEY "Create component" 2013-01-24 PDBJ 
TEY "Initial release"  2014-01-22 RCSB 
# 
