data_41W # _chem_comp.id 41W _chem_comp.name "(1R,3R)-5-[(2Z)-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]cyclohexane-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H44 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-27 _chem_comp.pdbx_modified_date 2016-01-15 _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 404.626 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41W _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 3X36 _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 41W O29 O29 O 0 1 N N N 4.588 0.486 -31.365 5.852 -2.891 0.950 O29 41W 1 41W C26 C26 C 0 1 N N N 4.806 -0.560 -32.320 6.544 -1.835 0.280 C26 41W 2 41W C27 C27 C 0 1 N N N 3.748 -1.601 -32.081 7.085 -0.844 1.312 C27 41W 3 41W C28 C28 C 0 1 N N N 4.783 0.010 -33.754 7.706 -2.418 -0.527 C28 41W 4 41W C25 C25 C 0 1 N N N 6.177 -1.188 -32.000 5.580 -1.113 -0.664 C25 41W 5 41W C24 C24 C 0 1 N N N 7.318 -0.199 -31.943 4.485 -0.425 0.154 C24 41W 6 41W C23 C23 C 0 1 N N N 8.586 -0.888 -31.414 3.521 0.297 -0.790 C23 41W 7 41W C20 C20 C 0 1 N N R 9.877 -0.131 -31.773 2.426 0.985 0.027 C20 41W 8 41W C21 C21 C 0 1 N N N 9.809 1.140 -30.957 3.049 2.085 0.889 C21 41W 9 41W C9 C9 C 0 1 N N R 11.293 -0.777 -31.568 1.394 1.601 -0.919 C9 41W 10 41W C6 C6 C 0 1 N N R 11.857 -1.643 -32.673 0.258 2.229 -0.126 C6 41W 11 41W C19 C19 C 0 1 N N N 10.810 -2.694 -33.090 0.027 1.419 1.151 C19 41W 12 41W C1 C1 C 0 1 N N N 12.327 -0.814 -33.860 0.359 3.692 0.236 C1 41W 13 41W C8 C8 C 0 1 N N N 11.481 -1.611 -30.264 0.724 0.497 -1.778 C8 41W 14 41W C7 C7 C 0 1 N N N 12.557 -2.633 -30.563 -0.805 0.606 -1.513 C7 41W 15 41W C5 C5 C 0 1 N N S 13.085 -2.270 -31.978 -0.968 2.061 -1.067 C5 41W 16 41W C4 C4 C 0 1 N N N 13.874 -3.121 -32.917 -2.168 2.376 -0.224 C4 41W 17 41W C3 C3 C 0 1 N N N 14.326 -2.314 -34.097 -2.172 3.763 0.405 C3 41W 18 41W C2 C2 C 0 1 N N N 13.055 -1.761 -34.787 -0.851 4.036 1.121 C2 41W 19 41W C10 C10 C 0 1 N N N 14.253 -4.444 -32.924 -3.156 1.508 -0.039 C10 41W 20 41W C11 C11 C 0 1 N N N 13.838 -5.384 -31.889 -3.292 0.347 -0.933 C11 41W 21 41W C12 C12 C 0 1 N N N 14.064 -6.713 -31.978 -4.205 -0.584 -0.678 C12 41W 22 41W C17 C17 C 0 1 N N N 13.473 -7.611 -30.919 -4.446 -1.720 -1.648 C17 41W 23 41W C16 C16 C 0 1 N N R 14.254 -8.858 -30.516 -4.379 -3.042 -0.875 C16 41W 24 41W O18 O18 O 0 1 N N N 13.218 -9.596 -29.869 -3.053 -3.238 -0.380 O18 41W 25 41W C15 C15 C 0 1 N N N 14.852 -9.546 -31.743 -5.360 -2.995 0.297 C15 41W 26 41W C14 C14 C 0 1 N N R 15.696 -8.554 -32.551 -4.942 -1.900 1.280 C14 41W 27 41W O22 O22 O 0 1 N N N 16.728 -8.180 -31.664 -5.814 -1.918 2.412 O22 41W 28 41W C13 C13 C 0 1 N N N 14.874 -7.358 -33.049 -5.026 -0.539 0.592 C13 41W 29 41W H1 H1 H 0 1 N N N 4.604 0.123 -30.487 6.404 -3.393 1.566 H1 41W 30 41W H2 H2 H 0 1 N N N 3.818 -1.965 -31.045 6.257 -0.429 1.886 H2 41W 31 41W H3 H3 H 0 1 N N N 2.755 -1.159 -32.248 7.772 -1.358 1.984 H3 41W 32 41W H4 H4 H 0 1 N N N 3.897 -2.441 -32.776 7.612 -0.039 0.800 H4 41W 33 41W H5 H5 H 0 1 N N N 5.578 0.763 -33.863 8.393 -2.932 0.146 H5 41W 34 41W H6 H6 H 0 1 N N N 4.948 -0.804 -34.475 7.320 -3.124 -1.262 H6 41W 35 41W H7 H7 H 0 1 N N N 3.806 0.478 -33.947 8.233 -1.613 -1.038 H7 41W 36 41W H8 H8 H 0 1 N N N 6.107 -1.689 -31.023 6.126 -0.367 -1.240 H8 41W 37 41W H9 H9 H 0 1 N N N 6.405 -1.932 -32.778 5.126 -1.836 -1.343 H9 41W 38 41W H10 H10 H 0 1 N N N 7.511 0.193 -32.953 3.938 -1.172 0.730 H10 41W 39 41W H11 H11 H 0 1 N N N 7.048 0.630 -31.273 4.938 0.297 0.832 H11 41W 40 41W H12 H12 H 0 1 N N N 8.515 -0.960 -30.319 4.068 1.043 -1.367 H12 41W 41 41W H13 H13 H 0 1 N N N 8.641 -1.899 -31.845 3.068 -0.426 -1.469 H13 41W 42 41W H14 H14 H 0 1 N N N 9.805 0.151 -32.834 1.938 0.252 0.670 H14 41W 43 41W H15 H15 H 0 1 N N N 8.822 1.608 -31.088 3.784 1.646 1.563 H15 41W 44 41W H16 H16 H 0 1 N N N 9.964 0.902 -29.894 3.537 2.818 0.246 H16 41W 45 41W H17 H17 H 0 1 N N N 10.592 1.835 -31.295 2.269 2.576 1.472 H17 41W 46 41W H18 H18 H 0 1 N N N 11.985 0.072 -31.471 1.866 2.345 -1.561 H18 41W 47 41W H19 H19 H 0 1 N N N 10.497 -3.270 -32.207 0.046 0.355 0.916 H19 41W 48 41W H20 H20 H 0 1 N N N 9.936 -2.188 -33.526 0.812 1.645 1.873 H20 41W 49 41W H21 H21 H 0 1 N N N 11.250 -3.374 -33.835 -0.943 1.680 1.576 H21 41W 50 41W H22 H22 H 0 1 N N N 13.006 -0.017 -33.522 1.283 3.874 0.786 H22 41W 51 41W H23 H23 H 0 1 N N N 11.465 -0.366 -34.376 0.342 4.299 -0.669 H23 41W 52 41W H24 H24 H 0 1 N N N 11.796 -0.958 -29.437 0.933 0.665 -2.834 H24 41W 53 41W H25 H25 H 0 1 N N N 10.541 -2.115 -29.996 1.088 -0.485 -1.475 H25 41W 54 41W H26 H26 H 0 1 N N N 12.135 -3.649 -30.558 -1.369 0.416 -2.426 H26 41W 55 41W H27 H27 H 0 1 N N N 13.367 -2.568 -29.821 -1.110 -0.080 -0.722 H27 41W 56 41W H28 H28 H 0 1 N N N 13.740 -1.407 -31.790 -0.899 2.736 -1.920 H28 41W 57 41W H29 H29 H 0 1 N N N 14.888 -2.951 -34.796 -2.319 4.510 -0.375 H29 41W 58 41W H30 H30 H 0 1 N N N 14.965 -1.483 -33.763 -2.989 3.829 1.123 H30 41W 59 41W H31 H31 H 0 1 N N N 13.343 -1.223 -35.702 -0.809 3.435 2.030 H31 41W 60 41W H32 H32 H 0 1 N N N 12.390 -2.598 -35.047 -0.805 5.090 1.392 H32 41W 61 41W H33 H33 H 0 1 N N N 14.882 -4.800 -33.727 -3.859 1.654 0.767 H33 41W 62 41W H34 H34 H 0 1 N N N 13.329 -5.002 -31.016 -2.650 0.252 -1.796 H34 41W 63 41W H35 H35 H 0 1 N N N 13.339 -7.002 -30.012 -5.431 -1.610 -2.102 H35 41W 64 41W H36 H36 H 0 1 N N N 12.491 -7.945 -31.285 -3.679 -1.709 -2.422 H36 41W 65 41W H37 H37 H 0 1 N N N 15.054 -8.588 -29.811 -4.645 -3.864 -1.539 H37 41W 66 41W H38 H38 H 0 1 N N N 12.899 -9.106 -29.120 -2.378 -3.276 -1.071 H38 41W 67 41W H39 H39 H 0 1 N N N 14.039 -9.930 -32.376 -6.362 -2.783 -0.076 H39 41W 68 41W H40 H40 H 0 1 N N N 15.488 -10.382 -31.416 -5.360 -3.958 0.808 H40 41W 69 41W H41 H41 H 0 1 N N N 16.115 -9.078 -33.423 -3.918 -2.077 1.607 H41 41W 70 41W H42 H42 H 0 1 N N N 17.204 -8.954 -31.387 -5.607 -1.248 3.079 H42 41W 71 41W H43 H43 H 0 1 N N N 15.564 -6.609 -33.464 -4.634 0.232 1.256 H43 41W 72 41W H44 H44 H 0 1 N N N 14.193 -7.707 -33.839 -6.064 -0.317 0.343 H44 41W 73 # 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 41W C2 C3 SING N N 1 41W C2 C1 SING N N 2 41W C3 C4 SING N N 3 41W C1 C6 SING N N 4 41W C28 C26 SING N N 5 41W C19 C6 SING N N 6 41W C13 C14 SING N N 7 41W C13 C12 SING N N 8 41W C10 C4 DOUB N Z 9 41W C10 C11 SING N N 10 41W C4 C5 SING N N 11 41W C6 C5 SING N N 12 41W C6 C9 SING N N 13 41W C14 C15 SING N N 14 41W C14 O22 SING N N 15 41W C26 C27 SING N N 16 41W C26 C25 SING N N 17 41W C26 O29 SING N N 18 41W C25 C24 SING N N 19 41W C12 C11 DOUB N N 20 41W C12 C17 SING N N 21 41W C5 C7 SING N N 22 41W C24 C23 SING N N 23 41W C20 C9 SING N N 24 41W C20 C23 SING N N 25 41W C20 C21 SING N N 26 41W C15 C16 SING N N 27 41W C9 C8 SING N N 28 41W C17 C16 SING N N 29 41W C7 C8 SING N N 30 41W C16 O18 SING N N 31 41W O29 H1 SING N N 32 41W C27 H2 SING N N 33 41W C27 H3 SING N N 34 41W C27 H4 SING N N 35 41W C28 H5 SING N N 36 41W C28 H6 SING N N 37 41W C28 H7 SING N N 38 41W C25 H8 SING N N 39 41W C25 H9 SING N N 40 41W C24 H10 SING N N 41 41W C24 H11 SING N N 42 41W C23 H12 SING N N 43 41W C23 H13 SING N N 44 41W C20 H14 SING N N 45 41W C21 H15 SING N N 46 41W C21 H16 SING N N 47 41W C21 H17 SING N N 48 41W C9 H18 SING N N 49 41W C19 H19 SING N N 50 41W C19 H20 SING N N 51 41W C19 H21 SING N N 52 41W C1 H22 SING N N 53 41W C1 H23 SING N N 54 41W C8 H24 SING N N 55 41W C8 H25 SING N N 56 41W C7 H26 SING N N 57 41W C7 H27 SING N N 58 41W C5 H28 SING N N 59 41W C3 H29 SING N N 60 41W C3 H30 SING N N 61 41W C2 H31 SING N N 62 41W C2 H32 SING N N 63 41W C10 H33 SING N N 64 41W C11 H34 SING N N 65 41W C17 H35 SING N N 66 41W C17 H36 SING N N 67 41W C16 H37 SING N N 68 41W O18 H38 SING N N 69 41W C15 H39 SING N N 70 41W C15 H40 SING N N 71 41W C14 H41 SING N N 72 41W O22 H42 SING N N 73 41W C13 H43 SING N N 74 41W C13 H44 SING N N 75 # 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 41W SMILES ACDLabs 12.01 "OC3CC(=C/C=C1/CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)\CC(O)C3" 41W InChI InChI 1.03 "InChI=1S/C26H44O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,5-8,11-17H2,1-4H3/b20-10-/t18-,21-,22-,23-,24+,26-/m1/s1" 41W InChIKey InChI 1.03 PKFBWEUIKKCWEW-RXSVZSMJSA-N 41W SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C/[CH]=[C@@]3C[C@@H](O)[CH2][C@H](O)C3" 41W SMILES CACTVS 3.385 "C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3" 41W 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=C3C[C@H](C[C@@H](C3)O)O)C" 41W SMILES "OpenEye OEToolkits" 1.7.6 "CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(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 41W "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,3R,7Z,14beta,17alpha)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol" 41W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,3R)-5-[(2Z)-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]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 41W "Create component" 2015-01-27 PDBJ 41W "Initial release" 2016-01-20 RCSB #