data_ECK
# 
_chem_comp.id                                    ECK 
_chem_comp.name                                  "(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(6~{R})-2,10-dimethyl-2-oxidanyl-undecan-6-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H56 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-05 
_chem_comp.pdbx_modified_date                    2022-12-09 
_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                        472.786 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ECK 
_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        7QP4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
ECK C7  C1  C 0 1 N N N -33.357 11.388 -13.840 -2.553 1.205  -0.674 C7  ECK 1  
ECK C8  C2  C 0 1 N N N -34.257 12.581 -13.510 -3.586 1.906  0.211  C8  ECK 2  
ECK C9  C3  C 0 1 N N N -34.388 13.563 -14.679 -3.745 3.358  -0.244 C9  ECK 3  
ECK O1  O1  O 0 1 N N N -30.791 -0.419 -10.401 8.448  0.449  1.028  O1  ECK 4  
ECK C1  C4  C 0 1 N N N -37.598 8.126  -11.223 -4.734 -4.624 0.345  C1  ECK 5  
ECK C5  C5  C 0 1 N N N -34.434 10.339 -11.815 -3.695 -1.009 -0.478 C5  ECK 6  
ECK C6  C6  C 0 1 N N R -33.192 10.364 -12.712 -2.393 -0.247 -0.219 C6  ECK 7  
ECK C4  C7  C 0 1 N N N -35.565 9.403  -12.230 -3.544 -2.454 0.001  C4  ECK 8  
ECK C3  C8  C 0 1 N N N -36.680 9.344  -11.192 -4.884 -3.179 -0.134 C3  ECK 9  
ECK C2  C9  C 0 1 N N N -37.004 6.960  -10.468 -4.417 -4.635 1.841  C2  ECK 10 
ECK C   C10 C 0 1 N N N -38.978 8.459  -10.688 -6.038 -5.383 0.094  C   ECK 11 
ECK O   O2  O 0 1 N N N -35.956 15.065 -13.632 -6.034 3.385  0.533  O   ECK 12 
ECK C10 C11 C 0 1 N N N -35.728 14.289 -14.824 -4.778 4.059  0.641  C10 ECK 13 
ECK C11 C12 C 0 1 N N N -35.705 15.252 -16.003 -4.307 4.030  2.096  C11 ECK 14 
ECK C12 C13 C 0 1 N N N -36.879 13.305 -14.958 -4.938 5.511  0.185  C12 ECK 15 
ECK C13 C14 C 0 1 N N R -32.708 8.973  -13.161 -1.254 -0.904 -1.000 C13 ECK 16 
ECK C14 C15 C 0 1 N N N -31.695 9.056  -14.328 -1.183 -0.324 -2.435 C14 ECK 17 
ECK C15 C16 C 0 1 N N N -30.741 7.858  -14.170 0.248  0.257  -2.602 C15 ECK 18 
ECK C16 C17 C 0 1 N N S -31.425 6.994  -13.101 1.061  -0.532 -1.570 C16 ECK 19 
ECK C17 C18 C 0 1 N N S -30.652 5.853  -12.421 2.345  0.126  -1.098 C17 ECK 20 
ECK C18 C19 C 0 1 N N N -30.132 4.871  -13.472 3.334  0.216  -2.266 C18 ECK 21 
ECK C19 C20 C 0 1 N N N -29.875 3.494  -12.945 4.657  0.709  -1.757 C19 ECK 22 
ECK C20 C21 C 0 1 N N N -30.230 3.051  -11.745 5.054  0.533  -0.530 C20 ECK 23 
ECK C21 C22 C 0 1 N N N -29.907 1.637  -11.324 6.419  1.069  -0.132 C21 ECK 24 
ECK C22 C23 C 0 1 N N S -31.130 0.915  -10.790 7.203  -0.059 0.544  C22 ECK 25 
ECK C23 C24 C 0 1 N N N -31.714 1.683  -9.625  6.390  -0.616 1.713  C23 ECK 26 
ECK C24 C25 C 0 1 N N N -32.082 3.104  -10.054 5.097  -1.245 1.189  C24 ECK 27 
ECK C25 C26 C 0 1 N N R -30.955 3.920  -10.726 4.242  -0.166 0.519  C25 ECK 28 
ECK C26 C27 C 0 1 N N N -29.933 4.365  -9.659  3.854  0.862  1.584  C26 ECK 29 
ECK C27 C28 C 0 1 N N S -31.601 5.136  -11.445 2.959  -0.777 -0.019 C27 ECK 30 
ECK C28 C29 C 0 1 N N N -32.264 6.118  -10.473 1.987  -1.030 1.129  C28 ECK 31 
ECK C29 C30 C 0 1 N N N -32.968 7.268  -11.186 0.641  -1.576 0.627  C29 ECK 32 
ECK C30 C31 C 0 1 N N R -32.030 8.033  -12.134 0.089  -0.565 -0.361 C30 ECK 33 
ECK C31 C32 C 0 1 N N N -30.938 8.768  -11.333 0.021  0.818  0.289  C31 ECK 34 
ECK H1  H1  H 0 1 N N N -33.785 10.869 -14.711 -2.888 1.226  -1.711 H1  ECK 35 
ECK H2  H2  H 0 1 N N N -32.360 11.775 -14.097 -1.595 1.719  -0.591 H2  ECK 36 
ECK H3  H3  H 0 1 N N N -33.832 13.115 -12.648 -4.543 1.392  0.129  H3  ECK 37 
ECK H4  H4  H 0 1 N N N -35.258 12.206 -13.251 -3.250 1.885  1.248  H4  ECK 38 
ECK H5  H5  H 0 1 N N N -34.212 13.000 -15.608 -2.788 3.872  -0.162 H5  ECK 39 
ECK H6  H6  H 0 1 N N N -33.606 14.328 -14.560 -4.081 3.379  -1.281 H6  ECK 40 
ECK H7  H7  H 0 1 N N N -31.565 -0.859 -10.069 9.016  0.819  0.339  H7  ECK 41 
ECK H8  H8  H 0 1 N N N -37.712 7.822  -12.274 -3.922 -5.105 -0.202 H8  ECK 42 
ECK H9  H9  H 0 1 N N N -34.110 10.042 -10.807 -4.510 -0.530 0.064  H9  ECK 43 
ECK H10 H10 H 0 1 N N N -34.842 11.360 -11.783 -3.914 -1.001 -1.546 H10 ECK 44 
ECK H11 H11 H 0 1 N N N -32.385 10.759 -12.078 -2.164 -0.271 0.847  H11 ECK 45 
ECK H12 H12 H 0 1 N N N -35.987 9.758  -13.182 -2.794 -2.961 -0.605 H12 ECK 46 
ECK H13 H13 H 0 1 N N N -35.155 8.391  -12.366 -3.231 -2.460 1.045  H13 ECK 47 
ECK H14 H14 H 0 1 N N N -36.209 9.378  -10.198 -5.197 -3.173 -1.179 H14 ECK 48 
ECK H15 H15 H 0 1 N N N -37.309 10.236 -11.331 -5.635 -2.671 0.472  H15 ECK 49 
ECK H16 H16 H 0 1 N N N -37.693 6.104  -10.513 -4.310 -5.665 2.182  H16 ECK 50 
ECK H17 H17 H 0 1 N N N -36.042 6.681  -10.923 -3.488 -4.094 2.020  H17 ECK 51 
ECK H18 H18 H 0 1 N N N -36.844 7.247  -9.418  -5.228 -4.154 2.388  H18 ECK 52 
ECK H19 H19 H 0 1 N N N -39.612 7.561  -10.724 -6.263 -5.376 -0.973 H19 ECK 53 
ECK H20 H20 H 0 1 N N N -38.894 8.806  -9.648  -5.930 -6.413 0.435  H20 ECK 54 
ECK H21 H21 H 0 1 N N N -39.428 9.251  -11.304 -6.849 -4.902 0.640  H21 ECK 55 
ECK H22 H22 H 0 1 N N N -35.975 14.488 -12.877 -6.393 3.365  -0.365 H22 ECK 56 
ECK H23 H23 H 0 1 N N N -34.866 15.954 -15.887 -3.349 4.544  2.178  H23 ECK 57 
ECK H24 H24 H 0 1 N N N -35.582 14.685 -16.937 -5.043 4.529  2.726  H24 ECK 58 
ECK H25 H25 H 0 1 N N N -36.651 15.813 -16.037 -4.193 2.995  2.420  H25 ECK 59 
ECK H26 H26 H 0 1 N N N -36.878 12.619 -14.098 -5.273 5.532  -0.851 H26 ECK 60 
ECK H27 H27 H 0 1 N N N -37.831 13.856 -14.986 -5.673 6.011  0.816  H27 ECK 61 
ECK H28 H28 H 0 1 N N N -36.762 12.728 -15.887 -3.980 6.025  0.268  H28 ECK 62 
ECK H29 H29 H 0 1 N N N -33.589 8.438  -13.545 -1.394 -1.985 -1.034 H29 ECK 63 
ECK H30 H30 H 0 1 N N N -31.132 9.999  -14.275 -1.353 -1.115 -3.166 H30 ECK 64 
ECK H31 H31 H 0 1 N N N -32.221 8.997  -15.292 -1.924 0.465  -2.556 H31 ECK 65 
ECK H32 H32 H 0 1 N N N -30.642 7.307  -15.117 0.623  0.076  -3.609 H32 ECK 66 
ECK H33 H33 H 0 1 N N N -29.748 8.188  -13.832 0.260  1.322  -2.370 H33 ECK 67 
ECK H34 H34 H 0 1 N N N -32.281 6.519  -13.602 1.265  -1.538 -1.938 H34 ECK 68 
ECK H35 H35 H 0 1 N N N -29.803 6.272  -11.861 2.134  1.113  -0.688 H35 ECK 69 
ECK H36 H36 H 0 1 N N N -29.190 5.267  -13.879 3.460  -0.770 -2.714 H36 ECK 70 
ECK H37 H37 H 0 1 N N N -30.878 4.799  -14.277 2.951  0.910  -3.014 H37 ECK 71 
ECK H38 H38 H 0 1 N N N -29.358 2.804  -13.595 5.310  1.232  -2.440 H38 ECK 72 
ECK H39 H39 H 0 1 N N N -29.520 1.086  -12.194 6.954  1.408  -1.020 H39 ECK 73 
ECK H40 H40 H 0 1 N N N -29.139 1.666  -10.537 6.298  1.900  0.563  H40 ECK 74 
ECK H41 H41 H 0 1 N N N -31.884 0.880  -11.591 7.392  -0.854 -0.179 H41 ECK 75 
ECK H42 H42 H 0 1 N N N -32.617 1.167  -9.267  6.976  -1.373 2.235  H42 ECK 76 
ECK H43 H43 H 0 1 N N N -30.973 1.730  -8.814  6.145  0.192  2.402  H43 ECK 77 
ECK H44 H44 H 0 1 N N N -32.407 3.653  -9.158  5.339  -2.021 0.462  H44 ECK 78 
ECK H45 H45 H 0 1 N N N -32.918 3.035  -10.765 4.544  -1.685 2.019  H45 ECK 79 
ECK H46 H46 H 0 1 N N N -30.435 4.995  -8.910  3.160  1.585  1.156  H46 ECK 80 
ECK H47 H47 H 0 1 N N N -29.508 3.478  -9.166  3.377  0.354  2.423  H47 ECK 81 
ECK H48 H48 H 0 1 N N N -29.127 4.938  -10.140 4.748  1.378  1.934  H48 ECK 82 
ECK H49 H49 H 0 1 N N N -32.413 4.723  -12.061 3.201  -1.739 -0.472 H49 ECK 83 
ECK H50 H50 H 0 1 N N N -33.005 5.571  -9.871  2.428  -1.752 1.816  H50 ECK 84 
ECK H51 H51 H 0 1 N N N -31.490 6.535  -9.812  1.813  -0.094 1.660  H51 ECK 85 
ECK H52 H52 H 0 1 N N N -33.354 7.968  -10.431 0.791  -2.535 0.131  H52 ECK 86 
ECK H53 H53 H 0 1 N N N -33.806 6.861  -11.771 -0.047 -1.694 1.463  H53 ECK 87 
ECK H54 H54 H 0 1 N N N -30.479 8.073  -10.615 -0.919 0.919  0.832  H54 ECK 88 
ECK H55 H55 H 0 1 N N N -30.168 9.144  -12.023 0.855  0.937  0.981  H55 ECK 89 
ECK H56 H56 H 0 1 N N N -31.388 9.612  -10.790 0.078  1.586  -0.483 H56 ECK 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 
ECK C11 C10 SING N N 1  
ECK C12 C10 SING N N 2  
ECK C10 C9  SING N N 3  
ECK C10 O   SING N N 4  
ECK C9  C8  SING N N 5  
ECK C14 C15 SING N N 6  
ECK C14 C13 SING N N 7  
ECK C15 C16 SING N N 8  
ECK C7  C8  SING N N 9  
ECK C7  C6  SING N N 10 
ECK C18 C19 SING N N 11 
ECK C18 C17 SING N N 12 
ECK C13 C6  SING N N 13 
ECK C13 C30 SING N N 14 
ECK C16 C17 SING N N 15 
ECK C16 C30 SING N N 16 
ECK C19 C20 DOUB N N 17 
ECK C6  C5  SING N N 18 
ECK C17 C27 SING N N 19 
ECK C4  C5  SING N N 20 
ECK C4  C3  SING N N 21 
ECK C30 C31 SING N N 22 
ECK C30 C29 SING N N 23 
ECK C20 C21 SING N N 24 
ECK C20 C25 SING N N 25 
ECK C27 C25 SING N N 26 
ECK C27 C28 SING N N 27 
ECK C21 C22 SING N N 28 
ECK C1  C3  SING N N 29 
ECK C1  C   SING N N 30 
ECK C1  C2  SING N N 31 
ECK C29 C28 SING N N 32 
ECK C22 O1  SING N N 33 
ECK C22 C23 SING N N 34 
ECK C25 C24 SING N N 35 
ECK C25 C26 SING N N 36 
ECK C24 C23 SING N N 37 
ECK C7  H1  SING N N 38 
ECK C7  H2  SING N N 39 
ECK C8  H3  SING N N 40 
ECK C8  H4  SING N N 41 
ECK C9  H5  SING N N 42 
ECK C9  H6  SING N N 43 
ECK O1  H7  SING N N 44 
ECK C1  H8  SING N N 45 
ECK C5  H9  SING N N 46 
ECK C5  H10 SING N N 47 
ECK C6  H11 SING N N 48 
ECK C4  H12 SING N N 49 
ECK C4  H13 SING N N 50 
ECK C3  H14 SING N N 51 
ECK C3  H15 SING N N 52 
ECK C2  H16 SING N N 53 
ECK C2  H17 SING N N 54 
ECK C2  H18 SING N N 55 
ECK C   H19 SING N N 56 
ECK C   H20 SING N N 57 
ECK C   H21 SING N N 58 
ECK O   H22 SING N N 59 
ECK C11 H23 SING N N 60 
ECK C11 H24 SING N N 61 
ECK C11 H25 SING N N 62 
ECK C12 H26 SING N N 63 
ECK C12 H27 SING N N 64 
ECK C12 H28 SING N N 65 
ECK C13 H29 SING N N 66 
ECK C14 H30 SING N N 67 
ECK C14 H31 SING N N 68 
ECK C15 H32 SING N N 69 
ECK C15 H33 SING N N 70 
ECK C16 H34 SING N N 71 
ECK C17 H35 SING N N 72 
ECK C18 H36 SING N N 73 
ECK C18 H37 SING N N 74 
ECK C19 H38 SING N N 75 
ECK C21 H39 SING N N 76 
ECK C21 H40 SING N N 77 
ECK C22 H41 SING N N 78 
ECK C23 H42 SING N N 79 
ECK C23 H43 SING N N 80 
ECK C24 H44 SING N N 81 
ECK C24 H45 SING N N 82 
ECK C26 H46 SING N N 83 
ECK C26 H47 SING N N 84 
ECK C26 H48 SING N N 85 
ECK C27 H49 SING N N 86 
ECK C28 H50 SING N N 87 
ECK C28 H51 SING N N 88 
ECK C29 H52 SING N N 89 
ECK C29 H53 SING N N 90 
ECK C31 H54 SING N N 91 
ECK C31 H55 SING N N 92 
ECK C31 H56 SING N N 93 
# 
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 
ECK InChI            InChI                1.06  "InChI=1S/C32H56O2/c1-22(2)9-7-10-23(11-8-18-30(3,4)34)27-14-15-28-26-13-12-24-21-25(33)16-19-31(24,5)29(26)17-20-32(27,28)6/h12,22-23,25-29,33-34H,7-11,13-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1" 
ECK InChIKey         InChI                1.06  MDQUOZBEMDXUCO-PTHRTHQKSA-N                                                                                                                                                                                    
ECK SMILES_CANONICAL CACTVS               3.385 "CC(C)CCC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C"                                                                                                                      
ECK SMILES           CACTVS               3.385 "CC(C)CCC[CH](CCCC(C)(C)O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C"                                                                                                                                
ECK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)CCC[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C"                                                                                                                  
ECK SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CCCC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C"                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           ECK 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(6~{R})-2,10-dimethyl-2-oxidanyl-undecan-6-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ECK "Create component"  2022-01-05 PDBE 
ECK "Modify descriptor" 2022-08-22 RCSB 
ECK "Initial release"   2022-12-14 RCSB 
# 
