data_CA9 # _chem_comp.id CA9 _chem_comp.name "(1R,2S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-2-methyl-cyclohex-4-ene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H42 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-20 _chem_comp.pdbx_modified_date 2011-09-09 _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 414.621 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CA9 _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 3AUQ _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 CA9 C1 C1 C 0 1 N N N -13.101 -3.344 32.953 -0.352 -2.285 -0.510 C1 CA9 1 CA9 C2 C2 C 0 1 N N N -12.537 -0.556 33.306 1.793 -4.049 -0.261 C2 CA9 2 CA9 C3 C3 C 0 1 N N N -13.274 -1.304 34.416 0.775 -4.317 -1.368 C3 CA9 3 CA9 C4 C4 C 0 1 N N N -13.709 -2.679 33.953 -0.414 -3.415 -1.188 C4 CA9 4 CA9 C5 C5 C 0 1 N N R -11.445 -1.374 32.624 2.131 -2.556 -0.228 C5 CA9 5 CA9 C6 C6 C 0 1 N N S -11.907 -2.779 32.202 0.872 -1.755 0.155 C6 CA9 6 CA9 C7 C7 C 0 1 N N N -12.158 -2.739 30.695 0.782 -1.933 1.686 C7 CA9 7 CA9 C8 C8 C 0 1 N N N -11.315 -1.592 30.154 2.252 -1.910 2.156 C8 CA9 8 CA9 C9 C9 C 0 1 N N R -11.050 -0.643 31.329 3.109 -2.309 0.942 C9 CA9 9 CA9 C10 C10 C 0 1 N N N -10.279 -1.536 33.602 2.704 -2.087 -1.567 C10 CA9 10 CA9 C12 C12 C 0 1 N N R -9.674 0.063 31.289 4.073 -1.175 0.587 C12 CA9 11 CA9 C13 C13 C 0 1 N N N -9.718 1.261 30.341 5.136 -1.049 1.681 C13 CA9 12 CA9 C14 C14 C 0 1 N N N -8.466 -0.821 30.957 3.298 0.139 0.475 C14 CA9 13 CA9 C15 C15 C 0 1 N N N -7.215 -0.335 31.691 4.237 1.247 -0.005 C15 CA9 14 CA9 C16 C16 C 0 1 N N N -6.023 -1.268 31.477 3.461 2.560 -0.117 C16 CA9 15 CA9 C17 C17 C 0 1 N N N -4.717 -0.783 32.106 4.401 3.668 -0.598 C17 CA9 16 CA9 C18 C18 C 0 1 N N N -4.872 -0.483 33.590 4.971 3.295 -1.967 C18 CA9 17 CA9 C19 C19 C 0 1 N N N -3.632 -1.832 31.914 3.625 4.982 -0.709 C19 CA9 18 CA9 O20 O20 O 0 1 N N N -4.289 0.415 31.448 5.470 3.825 0.337 O20 CA9 19 CA9 C21 C21 C 0 1 N N N -13.532 -4.493 32.661 -1.550 -1.507 -0.411 C21 CA9 20 CA9 C22 C22 C 0 1 N N N -13.895 -5.586 32.373 -2.532 -0.868 -0.329 C22 CA9 21 CA9 C23 C23 C 0 1 N N N -14.270 -6.752 32.069 -3.730 -0.090 -0.230 C23 CA9 22 CA9 C24 C24 C 0 1 N N N -15.215 -7.481 33.007 -3.675 1.199 0.538 C24 CA9 23 CA9 C25 C25 C 0 1 N N R -15.856 -8.723 32.382 -5.089 1.660 0.894 C25 CA9 24 CA9 C26 C26 C 0 1 N N S -14.903 -9.550 31.507 -5.949 1.622 -0.375 C26 CA9 25 CA9 C27 C27 C 0 1 N N R -14.193 -8.697 30.439 -6.142 0.162 -0.788 C27 CA9 26 CA9 C28 C28 C 0 1 N N N -13.810 -7.311 30.932 -4.817 -0.543 -0.823 C28 CA9 27 CA9 O29 O29 O 0 1 N N N -16.987 -8.324 31.594 -5.045 2.994 1.404 O29 CA9 28 CA9 O30 O30 O 0 1 N N N -13.045 -9.374 29.908 -7.003 -0.486 0.150 O30 CA9 29 CA9 C31 C31 C 0 1 N N N -13.949 -10.403 32.346 -7.310 2.261 -0.094 C31 CA9 30 CA9 H2 H2 H 0 1 N N N -13.275 -0.270 32.542 1.372 -4.348 0.700 H2 CA9 31 CA9 H2A H2A H 0 1 N N N -12.067 0.334 33.750 2.700 -4.623 -0.454 H2A CA9 32 CA9 H3 H3 H 0 1 N N N -12.601 -1.415 35.279 1.234 -4.122 -2.338 H3 CA9 33 CA9 H3A H3A H 0 1 N N N -14.165 -0.727 34.705 0.452 -5.357 -1.321 H3A CA9 34 CA9 H4 H4 H 0 1 N N N -14.546 -3.148 34.448 -1.356 -3.704 -1.630 H4 CA9 35 CA9 H6 H6 H 0 1 N N N -11.104 -3.481 32.471 1.008 -0.704 -0.101 H6 CA9 36 CA9 H7 H7 H 0 1 N N N -11.862 -3.690 30.228 0.225 -1.110 2.134 H7 CA9 37 CA9 H7A H7A H 0 1 N N N -13.224 -2.568 30.485 0.318 -2.888 1.932 H7A CA9 38 CA9 H8 H8 H 0 1 N N N -10.366 -1.973 29.748 2.521 -0.908 2.491 H8 CA9 39 CA9 H8A H8A H 0 1 N N N -11.854 -1.067 29.352 2.396 -2.626 2.966 H8A CA9 40 CA9 H9 H9 H 0 1 N N N -11.692 0.247 31.260 3.666 -3.219 1.161 H9 CA9 41 CA9 H10 H10 H 0 1 N N N -9.480 -2.124 33.127 2.014 -2.349 -2.369 H10 CA9 42 CA9 H10A H10A H 0 0 N N N -9.890 -0.544 33.876 2.842 -1.006 -1.544 H10A CA9 43 CA9 H10B H10B H 0 0 N N N -10.629 -2.056 34.506 3.665 -2.573 -1.740 H10B CA9 44 CA9 H12 H12 H 0 1 N N N -9.507 0.382 32.328 4.556 -1.394 -0.365 H12 CA9 45 CA9 H13 H13 H 0 1 N N N -8.734 1.752 30.323 5.617 -2.015 1.833 H13 CA9 46 CA9 H13A H13A H 0 0 N N N -9.974 0.917 29.328 5.882 -0.314 1.379 H13A CA9 47 CA9 H13B H13B H 0 0 N N N -10.478 1.976 30.689 4.665 -0.727 2.610 H13B CA9 48 CA9 H14 H14 H 0 1 N N N -8.683 -1.854 31.265 2.482 0.020 -0.238 H14 CA9 49 CA9 H14A H14A H 0 0 N N N -8.282 -0.784 29.873 2.891 0.405 1.451 H14A CA9 50 CA9 H15 H15 H 0 1 N N N -6.951 0.663 31.312 5.053 1.366 0.708 H15 CA9 51 CA9 H15A H15A H 0 0 N N N -7.436 -0.289 32.768 4.643 0.980 -0.981 H15A CA9 52 CA9 H16 H16 H 0 1 N N N -6.272 -2.241 31.926 2.646 2.441 -0.830 H16 CA9 53 CA9 H16A H16A H 0 0 N N N -5.860 -1.363 30.393 3.055 2.827 0.859 H16A CA9 54 CA9 H18 H18 H 0 1 N N N -3.910 -0.139 33.997 4.155 3.175 -2.680 H18 CA9 55 CA9 H18A H18A H 0 0 N N N -5.630 0.302 33.728 5.641 4.084 -2.310 H18A CA9 56 CA9 H18B H18B H 0 0 N N N -5.188 -1.395 34.117 5.524 2.359 -1.888 H18B CA9 57 CA9 H19 H19 H 0 1 N N N -2.695 -1.478 32.368 3.219 5.248 0.266 H19 CA9 58 CA9 H19A H19A H 0 0 N N N -3.941 -2.771 32.396 4.294 5.771 -1.052 H19A CA9 59 CA9 H19B H19B H 0 0 N N N -3.476 -2.005 30.839 2.809 4.863 -1.422 H19B CA9 60 CA9 HO20 HO20 H 0 0 N N N -3.477 0.718 31.838 5.182 4.062 1.229 HO20 CA9 61 CA9 H24 H24 H 0 1 N N N -14.643 -7.798 33.891 -3.102 1.049 1.453 H24 CA9 62 CA9 H24A H24A H 0 0 N N N -16.019 -6.786 33.292 -3.188 1.961 -0.070 H24A CA9 63 CA9 H25 H25 H 0 1 N N N -16.152 -9.372 33.219 -5.514 0.993 1.644 H25 CA9 64 CA9 H26 H26 H 0 1 N N N -15.521 -10.263 30.941 -5.444 2.165 -1.175 H26 CA9 65 CA9 H27 H27 H 0 1 N N N -14.928 -8.555 29.633 -6.595 0.123 -1.779 H27 CA9 66 CA9 H28 H28 H 0 1 N N N -13.123 -6.735 30.330 -4.752 -1.477 -1.362 H28 CA9 67 CA9 HO29 HO29 H 0 0 N N N -17.388 -9.092 31.204 -4.505 3.093 2.200 HO29 CA9 68 CA9 HO30 HO30 H 0 0 N N N -12.628 -8.826 29.254 -7.172 -1.417 -0.048 HO30 CA9 69 CA9 H31 H31 H 0 1 N N N -13.287 -10.976 31.680 -7.168 3.297 0.216 H31 CA9 70 CA9 H31A H31A H 0 0 N N N -13.343 -9.749 32.990 -7.918 2.233 -0.998 H31A CA9 71 CA9 H31B H31B H 0 0 N N N -14.531 -11.097 32.971 -7.813 1.710 0.700 H31B CA9 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 CA9 C1 C4 DOUB N N 1 CA9 C1 C6 SING N N 2 CA9 C1 C21 SING N N 3 CA9 C2 C3 SING N N 4 CA9 C2 C5 SING N N 5 CA9 C3 C4 SING N N 6 CA9 C5 C6 SING N N 7 CA9 C5 C9 SING N N 8 CA9 C5 C10 SING N N 9 CA9 C6 C7 SING N N 10 CA9 C7 C8 SING N N 11 CA9 C8 C9 SING N N 12 CA9 C9 C12 SING N N 13 CA9 C12 C13 SING N N 14 CA9 C12 C14 SING N N 15 CA9 C14 C15 SING N N 16 CA9 C15 C16 SING N N 17 CA9 C16 C17 SING N N 18 CA9 C17 C18 SING N N 19 CA9 C17 C19 SING N N 20 CA9 C17 O20 SING N N 21 CA9 C21 C22 TRIP N N 22 CA9 C22 C23 SING N N 23 CA9 C23 C24 SING N N 24 CA9 C23 C28 DOUB N N 25 CA9 C24 C25 SING N N 26 CA9 C25 C26 SING N N 27 CA9 C25 O29 SING N N 28 CA9 C26 C27 SING N N 29 CA9 C26 C31 SING N N 30 CA9 C27 C28 SING N N 31 CA9 C27 O30 SING N N 32 CA9 C2 H2 SING N N 33 CA9 C2 H2A SING N N 34 CA9 C3 H3 SING N N 35 CA9 C3 H3A SING N N 36 CA9 C4 H4 SING N N 37 CA9 C6 H6 SING N N 38 CA9 C7 H7 SING N N 39 CA9 C7 H7A SING N N 40 CA9 C8 H8 SING N N 41 CA9 C8 H8A SING N N 42 CA9 C9 H9 SING N N 43 CA9 C10 H10 SING N N 44 CA9 C10 H10A SING N N 45 CA9 C10 H10B SING N N 46 CA9 C12 H12 SING N N 47 CA9 C13 H13 SING N N 48 CA9 C13 H13A SING N N 49 CA9 C13 H13B SING N N 50 CA9 C14 H14 SING N N 51 CA9 C14 H14A SING N N 52 CA9 C15 H15 SING N N 53 CA9 C15 H15A SING N N 54 CA9 C16 H16 SING N N 55 CA9 C16 H16A SING N N 56 CA9 C18 H18 SING N N 57 CA9 C18 H18A SING N N 58 CA9 C18 H18B SING N N 59 CA9 C19 H19 SING N N 60 CA9 C19 H19A SING N N 61 CA9 C19 H19B SING N N 62 CA9 O20 HO20 SING N N 63 CA9 C24 H24 SING N N 64 CA9 C24 H24A SING N N 65 CA9 C25 H25 SING N N 66 CA9 C26 H26 SING N N 67 CA9 C27 H27 SING N N 68 CA9 C28 H28 SING N N 69 CA9 O29 HO29 SING N N 70 CA9 O30 HO30 SING N N 71 CA9 C31 H31 SING N N 72 CA9 C31 H31A SING N N 73 CA9 C31 H31B SING N N 74 # 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 CA9 SMILES ACDLabs 12.01 "OC3C=C(C#CC1=CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3C" CA9 SMILES_CANONICAL CACTVS 3.370 "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2C(=CCC[C@]12C)C#CC3=C[C@@H](O)[C@@H](C)[C@H](O)C3" CA9 SMILES CACTVS 3.370 "C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(=CCC[C]12C)C#CC3=C[CH](O)[CH](C)[CH](O)C3" CA9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]1[C@@H](CC(=C[C@H]1O)C#CC2=CCC[C@]3([C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)O" CA9 SMILES "OpenEye OEToolkits" 1.7.0 "CC1C(CC(=CC1O)C#CC2=CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)O" CA9 InChI InChI 1.03 "InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h9,16,18-19,22-25,28-30H,6-8,12-15,17H2,1-5H3/t18-,19-,22-,23-,24-,25-,27-/m1/s1" CA9 InChIKey InChI 1.03 YCBJWNMIMDLOPD-ADFBMCJESA-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 CA9 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S,3R,17beta)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-9,10-secoestra-4,8-dien-6-yne-1,3-diol" CA9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1R,2S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-2-methyl-cyclohex-4-ene-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 CA9 "Create component" 2011-02-20 PDBJ CA9 "Modify descriptor" 2011-06-04 RCSB #