data_FMV # _chem_comp.id FMV _chem_comp.name "(1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(1-hydroxy-1-methylethyl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H40 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-24 _chem_comp.pdbx_modified_date 2011-08-12 _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 440.615 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FMV _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 3OGT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 FMV C1 C1 C 0 1 N N S 14.122 17.608 35.713 -5.485 2.346 -0.077 C1 FMV 1 FMV O1 O1 O 0 1 N N N 13.087 16.960 36.474 -4.859 2.343 -1.362 O1 FMV 2 FMV C2 C2 C 0 1 N N N 14.778 16.628 34.737 -6.951 1.924 -0.215 C2 FMV 3 FMV C3 C3 C 0 1 N N R 15.853 17.323 33.889 -7.031 0.499 -0.764 C3 FMV 4 FMV O3 O3 O 0 1 N N N 16.870 17.857 34.748 -8.395 0.167 -1.029 O3 FMV 5 FMV C4 C4 C 0 1 N N N 15.228 18.443 33.052 -6.457 -0.484 0.262 C4 FMV 6 FMV C5 C5 C 0 1 N N N 14.394 19.383 33.901 -5.029 -0.079 0.566 C5 FMV 7 FMV C6 C6 C 0 1 N N N 14.410 20.718 33.649 -4.028 -0.982 0.593 C6 FMV 8 FMV C7 C7 C 0 1 N N N 13.682 21.757 34.396 -2.660 -0.551 0.891 C7 FMV 9 FMV C8 C8 C 0 1 N N N 13.475 22.989 33.883 -1.671 -1.444 0.917 C8 FMV 10 FMV C9 C9 C 0 1 N N N 13.933 23.398 32.497 -1.899 -2.922 0.639 C9 FMV 11 FMV C10 C10 C 0 1 N N N 13.568 18.769 34.938 -4.786 1.355 0.833 C10 FMV 12 FMV C11 C11 C 0 1 N N N 12.773 24.039 31.709 -0.906 -3.437 -0.401 C11 FMV 13 FMV C12 C12 C 0 1 N N N 12.032 25.158 32.462 0.536 -3.021 -0.068 C12 FMV 14 FMV C13 C13 C 0 1 N N R 11.587 24.597 33.809 0.575 -1.511 -0.016 C13 FMV 15 FMV C14 C14 C 0 1 N N S 12.783 24.113 34.589 -0.252 -1.061 1.216 C14 FMV 16 FMV C15 C15 C 0 1 N N N 12.301 23.867 36.015 0.064 0.436 1.252 C15 FMV 17 FMV C16 C16 C 0 1 N N N 11.292 25.001 36.216 1.590 0.472 0.956 C16 FMV 18 FMV C17 C17 C 0 1 N N R 11.118 25.639 34.828 1.918 -0.830 0.198 C17 FMV 19 FMV C18 C18 C 0 1 N N N 10.605 23.439 33.627 -0.069 -0.945 -1.283 C18 FMV 20 FMV C19 C19 C 0 1 N N N 12.331 19.198 35.136 -3.991 1.756 1.825 C19 FMV 21 FMV C20 C20 C 0 1 N N S 9.775 26.297 34.536 2.566 -0.499 -1.148 C20 FMV 22 FMV C21 C21 C 0 1 N N N 9.738 27.680 35.192 2.925 -1.797 -1.874 C21 FMV 23 FMV C22 C22 C 0 1 Y N N 8.543 25.591 34.950 3.816 0.310 -0.917 C22 FMV 24 FMV O22 O22 O 0 1 Y N N 7.438 25.866 34.221 4.891 -0.087 -0.217 O22 FMV 25 FMV C23 C23 C 0 1 Y N N 8.357 24.726 36.025 4.048 1.551 -1.383 C23 FMV 26 FMV C24 C24 C 0 1 Y N N 7.002 24.389 35.964 5.334 1.924 -0.932 C24 FMV 27 FMV C25 C25 C 0 1 Y N N 6.533 25.104 34.868 5.814 0.888 -0.221 C25 FMV 28 FMV C26 C26 C 0 1 N N N 5.135 25.125 34.360 7.160 0.831 0.454 C26 FMV 29 FMV O26 O26 O 0 1 N N N 4.478 26.236 34.980 8.093 1.632 -0.274 O26 FMV 30 FMV C27 C27 C 0 1 N N N 5.252 25.341 32.854 7.037 1.363 1.884 C27 FMV 31 FMV C28 C28 C 0 1 N N N 4.391 23.843 34.720 7.651 -0.618 0.490 C28 FMV 32 FMV H1 H1 H 0 1 N N N 14.876 17.971 36.427 -5.429 3.345 0.357 H1 FMV 33 FMV HO1 HO1 H 0 1 N N N 12.694 17.585 37.072 -3.925 2.594 -1.345 HO1 FMV 34 FMV H2 H2 H 0 1 N N N 15.247 15.815 35.310 -7.434 1.964 0.761 H2 FMV 35 FMV H2A H2A H 0 1 N N N 14.005 16.221 34.068 -7.460 2.603 -0.899 H2A FMV 36 FMV H3 H3 H 0 1 N N N 16.304 16.588 33.206 -6.456 0.433 -1.688 H3 FMV 37 FMV HO3 HO3 H 0 1 N N N 17.535 18.287 34.223 -8.522 -0.725 -1.380 HO3 FMV 38 FMV H4 H4 H 0 1 N N N 16.035 19.020 32.576 -7.051 -0.450 1.175 H4 FMV 39 FMV H4A H4A H 0 1 N N N 14.580 17.991 32.286 -6.473 -1.494 -0.149 H4A FMV 40 FMV H6 H6 H 0 1 N N N 15.016 21.050 32.819 -4.234 -2.023 0.394 H6 FMV 41 FMV H7 H7 H 0 1 N N N 13.303 21.528 35.381 -2.453 0.490 1.089 H7 FMV 42 FMV H9 H9 H 0 1 N N N 14.752 24.127 32.589 -1.773 -3.485 1.564 H9 FMV 43 FMV H9A H9A H 0 1 N N N 14.286 22.507 31.957 -2.914 -3.065 0.267 H9A FMV 44 FMV H11 H11 H 0 1 N N N 13.190 24.472 30.788 -0.962 -4.525 -0.439 H11 FMV 45 FMV H11A H11A H 0 0 N N N 12.044 23.248 31.479 -1.175 -3.034 -1.378 H11A FMV 46 FMV H12 H12 H 0 1 N N N 12.701 26.017 32.614 0.826 -3.432 0.899 H12 FMV 47 FMV H12A H12A H 0 0 N N N 11.157 25.487 31.883 1.214 -3.382 -0.842 H12A FMV 48 FMV H14 H14 H 0 1 N N N 13.594 24.854 34.657 0.099 -1.559 2.120 H14 FMV 49 FMV H15 H15 H 0 1 N N N 11.835 22.877 36.127 -0.492 0.966 0.480 H15 FMV 50 FMV H15A H15A H 0 0 N N N 13.125 23.916 36.742 -0.148 0.851 2.237 H15A FMV 51 FMV H16 H16 H 0 1 N N N 10.334 24.612 36.592 1.831 1.340 0.342 H16 FMV 52 FMV H16A H16A H 0 0 N N N 11.668 25.737 36.942 2.152 0.507 1.889 H16A FMV 53 FMV H17 H17 H 0 1 N N N 11.745 26.540 34.766 2.576 -1.467 0.789 H17 FMV 54 FMV H18 H18 H 0 1 N N N 10.302 23.056 34.613 -1.130 -1.192 -1.293 H18 FMV 55 FMV H18A H18A H 0 0 N N N 9.717 23.794 33.083 0.052 0.138 -1.299 H18A FMV 56 FMV H18B H18B H 0 0 N N N 11.089 22.635 33.054 0.414 -1.378 -2.160 H18B FMV 57 FMV H19 H19 H 0 1 N N N 11.934 20.000 34.531 -3.507 1.027 2.457 H19 FMV 58 FMV H19A H19A H 0 0 N N N 11.719 18.746 35.902 -3.832 2.810 1.997 H19A FMV 59 FMV H20 H20 H 0 1 N N N 9.745 26.304 33.436 1.867 0.077 -1.755 H20 FMV 60 FMV H21 H21 H 0 1 N N N 8.770 28.159 34.984 3.542 -2.417 -1.225 H21 FMV 61 FMV H21A H21A H 0 0 N N N 9.868 27.574 36.279 2.012 -2.334 -2.130 H21A FMV 62 FMV H21B H21B H 0 0 N N N 10.549 28.301 34.784 3.476 -1.562 -2.785 H21B FMV 63 FMV H23 H23 H 0 1 N N N 9.092 24.392 36.742 3.379 2.147 -1.987 H23 FMV 64 FMV H24 H24 H 0 1 N N N 6.449 23.728 36.615 5.837 2.860 -1.125 H24 FMV 65 FMV HO26 HO26 H 0 0 N N N 3.578 26.281 34.678 8.221 1.352 -1.190 HO26 FMV 66 FMV H27 H27 H 0 1 N N N 4.247 25.368 32.408 6.326 0.751 2.439 H27 FMV 67 FMV H27A H27A H 0 0 N N N 5.765 26.295 32.659 8.011 1.321 2.372 H27A FMV 68 FMV H27B H27B H 0 0 N N N 5.829 24.517 32.409 6.687 2.395 1.858 H27B FMV 69 FMV H28 H28 H 0 1 N N N 3.364 23.893 34.330 7.739 -0.997 -0.529 H28 FMV 70 FMV H28A H28A H 0 0 N N N 4.910 22.981 34.276 8.625 -0.660 0.978 H28A FMV 71 FMV H28B H28B H 0 0 N N N 4.363 23.731 35.814 6.940 -1.229 1.045 H28B FMV 72 # 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 FMV C2 C1 SING N N 1 FMV C10 C1 SING N N 2 FMV C1 O1 SING N N 3 FMV C1 H1 SING N N 4 FMV O1 HO1 SING N N 5 FMV C3 C2 SING N N 6 FMV C2 H2 SING N N 7 FMV C2 H2A SING N N 8 FMV C4 C3 SING N N 9 FMV C3 O3 SING N N 10 FMV C3 H3 SING N N 11 FMV O3 HO3 SING N N 12 FMV C4 C5 SING N N 13 FMV C4 H4 SING N N 14 FMV C4 H4A SING N N 15 FMV C6 C5 DOUB N Z 16 FMV C5 C10 SING N N 17 FMV C6 C7 SING N N 18 FMV C6 H6 SING N N 19 FMV C8 C7 DOUB N E 20 FMV C7 H7 SING N N 21 FMV C9 C8 SING N N 22 FMV C8 C14 SING N N 23 FMV C11 C9 SING N N 24 FMV C9 H9 SING N N 25 FMV C9 H9A SING N N 26 FMV C10 C19 DOUB N N 27 FMV C11 C12 SING N N 28 FMV C11 H11 SING N N 29 FMV C11 H11A SING N N 30 FMV C12 C13 SING N N 31 FMV C12 H12 SING N N 32 FMV C12 H12A SING N N 33 FMV C18 C13 SING N N 34 FMV C13 C14 SING N N 35 FMV C13 C17 SING N N 36 FMV C14 C15 SING N N 37 FMV C14 H14 SING N N 38 FMV C15 C16 SING N N 39 FMV C15 H15 SING N N 40 FMV C15 H15A SING N N 41 FMV C17 C16 SING N N 42 FMV C16 H16 SING N N 43 FMV C16 H16A SING N N 44 FMV C20 C17 SING N N 45 FMV C17 H17 SING N N 46 FMV C18 H18 SING N N 47 FMV C18 H18A SING N N 48 FMV C18 H18B SING N N 49 FMV C19 H19 SING N N 50 FMV C19 H19A SING N N 51 FMV C20 C22 SING N N 52 FMV C20 C21 SING N N 53 FMV C20 H20 SING N N 54 FMV C21 H21 SING N N 55 FMV C21 H21A SING N N 56 FMV C21 H21B SING N N 57 FMV O22 C22 SING Y N 58 FMV C22 C23 DOUB Y N 59 FMV O22 C25 SING Y N 60 FMV C24 C23 SING Y N 61 FMV C23 H23 SING N N 62 FMV C25 C24 DOUB Y N 63 FMV C24 H24 SING N N 64 FMV C26 C25 SING N N 65 FMV C27 C26 SING N N 66 FMV C26 C28 SING N N 67 FMV C26 O26 SING N N 68 FMV O26 HO26 SING N N 69 FMV C27 H27 SING N N 70 FMV C27 H27A SING N N 71 FMV C27 H27B SING N N 72 FMV C28 H28 SING N N 73 FMV C28 H28A SING N N 74 FMV C28 H28B 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 FMV SMILES ACDLabs 12.01 "OC(c1oc(cc1)C(C3CCC4C(=C\C=C2/C(=C)C(O)CC(O)C2)\CCCC34C)C)(C)C" FMV SMILES_CANONICAL CACTVS 3.370 "C[C@@H]([C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C)c4oc(cc4)C(C)(C)O" FMV SMILES CACTVS 3.370 "C[CH]([CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C)c4oc(cc4)C(C)(C)O" FMV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](c1ccc(o1)C(C)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C" FMV SMILES "OpenEye OEToolkits" 1.7.0 "CC(c1ccc(o1)C(C)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C" FMV InChI InChI 1.03 "InChI=1S/C28H40O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,12-13,18,21-24,29-31H,1,6-7,10-11,14-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,28+/m0/s1" FMV InChIKey InChI 1.03 LQSIVELXOQAADQ-YQCVTLPCSA-N # 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 FMV "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(2-hydroxypropan-2-yl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-diol" FMV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1S)-1-[5-(2-hydroxypropan-2-yl)furan-2-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-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 FMV "Create component" 2010-08-24 RCSB FMV "Modify aromatic_flag" 2011-06-04 RCSB FMV "Modify descriptor" 2011-06-04 RCSB #