data_YS3 # _chem_comp.id YS3 _chem_comp.name "(1R,3R,7E,17beta)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H42 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-04-23 _chem_comp.pdbx_modified_date 2012-05-18 _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 402.610 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YS3 _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 3VRU _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 YS3 OAH OAH O 0 1 N N N -11.963 19.471 -7.414 7.699 -0.578 -0.449 OAH YS3 1 YS3 CBA CBA C 0 1 N N N -11.422 20.521 -6.639 6.906 -1.519 0.278 CBA YS3 2 YS3 CAC CAC C 0 1 N N N -10.028 20.842 -7.102 6.448 -2.635 -0.663 CAC YS3 3 YS3 CAD CAD C 0 1 N N N -11.356 20.000 -5.177 7.740 -2.118 1.413 CAD YS3 4 YS3 CAP CAP C 0 1 N N N -12.306 21.791 -6.887 5.683 -0.811 0.863 CAP YS3 5 YS3 CAM CAM C 0 1 N N N -13.572 21.966 -6.060 4.785 -0.320 -0.275 CAM YS3 6 YS3 CAW CAW C 0 1 N N R -14.557 22.823 -6.834 3.562 0.388 0.311 CAW YS3 7 YS3 CAB CAB C 0 1 N N N -15.214 22.050 -7.995 4.008 1.652 1.048 CAB YS3 8 YS3 CAZ CAZ C 0 1 N N R -15.693 23.479 -6.004 2.604 0.769 -0.820 CAZ YS3 9 YS3 CAN CAN C 0 1 N N N -16.261 22.626 -4.831 2.053 -0.505 -1.512 CAN YS3 10 YS3 CAQ CAQ C 0 1 N N N -17.026 23.657 -3.966 0.503 -0.425 -1.405 CAQ YS3 11 YS3 CBB CBB C 0 1 N N S -16.780 24.984 -4.693 0.253 1.077 -1.255 CBB YS3 12 YS3 CBC CBC C 0 1 N N R -15.396 24.852 -5.346 1.379 1.475 -0.259 CBC YS3 13 YS3 CAE CAE C 0 1 N N N -14.196 24.809 -4.384 1.054 0.903 1.122 CAE YS3 14 YS3 CAO CAO C 0 1 N N N -15.258 26.027 -6.376 1.398 2.983 -0.170 CAO YS3 15 YS3 CAK CAK C 0 1 N N N -15.542 27.434 -5.761 0.100 3.424 0.526 CAK YS3 16 YS3 CAL CAL C 0 1 N N N -16.843 27.479 -4.899 -1.138 2.959 -0.238 CAL YS3 17 YS3 CAV CAV C 0 1 N N N -16.892 26.297 -3.912 -1.030 1.483 -0.593 CAV YS3 18 YS3 CAJ CAJ C 0 1 N N N -16.961 26.427 -2.500 -2.003 0.616 -0.335 CAJ YS3 19 YS3 CAI CAI C 0 1 N N N -16.557 27.619 -1.882 -3.241 1.072 0.318 CAI YS3 20 YS3 CAU CAU C 0 1 N N N -16.596 27.812 -0.505 -4.168 0.189 0.674 CAU YS3 21 YS3 CAS CAS C 0 1 N N N -16.364 29.223 0.051 -5.499 0.650 1.223 CAS YS3 22 YS3 CAR CAR C 0 1 N N N -16.153 26.687 0.440 -3.912 -1.294 0.534 CAR YS3 23 YS3 CAX CAX C 0 1 N N R -16.916 26.795 1.776 -5.035 -1.906 -0.314 CAX YS3 24 YS3 OAF OAF O 0 1 N N N -16.556 25.798 2.685 -4.958 -3.332 -0.254 OAF YS3 25 YS3 CAT CAT C 0 1 N N N -16.555 28.141 2.355 -6.363 -1.445 0.240 CAT YS3 26 YS3 CAA CAA C 0 1 N N N -16.020 28.294 3.607 -7.277 -2.315 0.592 CAA YS3 27 YS3 CAY CAY C 0 1 N N R -16.946 29.337 1.501 -6.618 0.034 0.374 CAY YS3 28 YS3 OAG OAG O 0 1 N N N -18.377 29.263 1.485 -6.626 0.639 -0.921 OAG YS3 29 YS3 H1 H1 H 0 1 N N N -12.843 19.276 -7.114 8.493 -0.959 -0.849 H1 YS3 30 YS3 H2 H2 H 0 1 N N N -9.618 21.660 -6.492 7.320 -3.140 -1.080 H2 YS3 31 YS3 H3 H3 H 0 1 N N N -9.392 19.951 -6.996 5.844 -3.353 -0.108 H3 YS3 32 YS3 H4 H4 H 0 1 N N N -10.054 21.150 -8.158 5.854 -2.208 -1.471 H4 YS3 33 YS3 H5 H5 H 0 1 N N N -10.939 20.783 -4.527 8.066 -1.323 2.083 H5 YS3 34 YS3 H6 H6 H 0 1 N N N -12.368 19.739 -4.835 7.135 -2.836 1.967 H6 YS3 35 YS3 H7 H7 H 0 1 N N N -10.714 19.108 -5.134 8.611 -2.623 0.996 H7 YS3 36 YS3 H8 H8 H 0 1 N N N -11.672 22.670 -6.700 5.126 -1.507 1.491 H8 YS3 37 YS3 H9 H9 H 0 1 N N N -12.608 21.775 -7.945 6.007 0.039 1.463 H9 YS3 38 YS3 H10 H10 H 0 1 N N N -14.019 20.981 -5.859 5.342 0.376 -0.902 H10 YS3 39 YS3 H11 H11 H 0 1 N N N -13.325 22.458 -5.108 4.461 -1.170 -0.874 H11 YS3 40 YS3 H12 H12 H 0 1 N N N -13.983 23.645 -7.286 3.054 -0.279 1.007 H12 YS3 41 YS3 H13 H13 H 0 1 N N N -15.917 22.710 -8.524 4.516 2.319 0.352 H13 YS3 42 YS3 H14 H14 H 0 1 N N N -14.436 21.707 -8.694 3.136 2.157 1.465 H14 YS3 43 YS3 H15 H15 H 0 1 N N N -15.757 21.181 -7.596 4.691 1.381 1.854 H15 YS3 44 YS3 H16 H16 H 0 1 N N N -16.529 23.643 -6.699 3.109 1.407 -1.545 H16 YS3 45 YS3 H17 H17 H 0 1 N N N -16.941 21.847 -5.206 2.355 -0.524 -2.559 H17 YS3 46 YS3 H18 H18 H 0 1 N N N -15.448 22.158 -4.257 2.417 -1.396 -1.000 H18 YS3 47 YS3 H19 H19 H 0 1 N N N -18.100 23.421 -3.930 0.034 -0.806 -2.312 H19 YS3 48 YS3 H20 H20 H 0 1 N N N -16.623 23.688 -2.943 0.148 -0.968 -0.529 H20 YS3 49 YS3 H21 H21 H 0 1 N N N -17.513 25.038 -5.512 0.370 1.586 -2.212 H21 YS3 50 YS3 H22 H22 H 0 1 N N N -14.322 23.976 -3.676 1.839 1.184 1.825 H22 YS3 51 YS3 H23 H23 H 0 1 N N N -13.270 24.663 -4.959 0.100 1.302 1.465 H23 YS3 52 YS3 H24 H24 H 0 1 N N N -14.137 25.757 -3.829 0.994 -0.183 1.060 H24 YS3 53 YS3 H25 H25 H 0 1 N N N -15.971 25.856 -7.196 2.260 3.308 0.413 H25 YS3 54 YS3 H26 H26 H 0 1 N N N -14.233 26.022 -6.774 1.445 3.412 -1.171 H26 YS3 55 YS3 H27 H27 H 0 1 N N N -14.691 27.715 -5.124 0.076 3.003 1.531 H27 YS3 56 YS3 H28 H28 H 0 1 N N N -15.641 28.160 -6.581 0.086 4.511 0.598 H28 YS3 57 YS3 H29 H29 H 0 1 N N N -16.867 28.422 -4.333 -2.022 3.116 0.381 H29 YS3 58 YS3 H30 H30 H 0 1 N N N -17.717 27.429 -5.564 -1.235 3.543 -1.153 H30 YS3 59 YS3 H32 H32 H 0 1 N N N -17.325 25.606 -1.901 -1.886 -0.423 -0.604 H32 YS3 60 YS3 H33 H33 H 0 1 N N N -16.199 28.425 -2.505 -3.396 2.124 0.506 H33 YS3 61 YS3 H35 H35 H 0 1 N N N -15.284 29.430 0.076 -5.602 0.323 2.257 H35 YS3 62 YS3 H36 H36 H 0 1 N N N -16.863 29.956 -0.599 -5.558 1.737 1.173 H36 YS3 63 YS3 H37 H37 H 0 1 N N N -16.368 25.714 -0.025 -2.953 -1.455 0.041 H37 YS3 64 YS3 H38 H38 H 0 1 N N N -15.073 26.773 0.629 -3.903 -1.759 1.519 H38 YS3 65 YS3 H39 H39 H 0 1 N N N -17.996 26.767 1.571 -4.935 -1.575 -1.348 H39 YS3 66 YS3 H40 H40 H 0 1 N N N -17.051 25.907 3.488 -5.641 -3.784 -0.769 H40 YS3 67 YS3 H41 H41 H 0 1 N N N -15.839 27.428 4.226 -7.084 -3.373 0.487 H41 YS3 68 YS3 H42 H42 H 0 1 N N N -15.779 29.281 3.974 -8.223 -1.975 0.987 H42 YS3 69 YS3 H43 H43 H 0 1 N N N -16.595 30.269 1.968 -7.579 0.195 0.862 H43 YS3 70 YS3 H44 H44 H 0 1 N N N -18.708 29.334 2.373 -7.311 0.296 -1.511 H44 YS3 71 # 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 YS3 CAB CAW SING N N 1 YS3 OAH CBA SING N N 2 YS3 CAC CBA SING N N 3 YS3 CAP CBA SING N N 4 YS3 CAP CAM SING N N 5 YS3 CAW CAM SING N N 6 YS3 CAW CAZ SING N N 7 YS3 CBA CAD SING N N 8 YS3 CAO CAK SING N N 9 YS3 CAO CBC SING N N 10 YS3 CAZ CBC SING N N 11 YS3 CAZ CAN SING N N 12 YS3 CAK CAL SING N N 13 YS3 CBC CBB SING N N 14 YS3 CBC CAE SING N N 15 YS3 CAL CAV SING N N 16 YS3 CAN CAQ SING N N 17 YS3 CBB CAQ SING N N 18 YS3 CBB CAV SING N N 19 YS3 CAV CAJ DOUB N E 20 YS3 CAJ CAI SING N N 21 YS3 CAI CAU DOUB N N 22 YS3 CAU CAS SING N N 23 YS3 CAU CAR SING N N 24 YS3 CAS CAY SING N N 25 YS3 CAR CAX SING N N 26 YS3 OAG CAY SING N N 27 YS3 CAY CAT SING N N 28 YS3 CAX CAT SING N N 29 YS3 CAX OAF SING N N 30 YS3 CAT CAA DOUB N N 31 YS3 OAH H1 SING N N 32 YS3 CAC H2 SING N N 33 YS3 CAC H3 SING N N 34 YS3 CAC H4 SING N N 35 YS3 CAD H5 SING N N 36 YS3 CAD H6 SING N N 37 YS3 CAD H7 SING N N 38 YS3 CAP H8 SING N N 39 YS3 CAP H9 SING N N 40 YS3 CAM H10 SING N N 41 YS3 CAM H11 SING N N 42 YS3 CAW H12 SING N N 43 YS3 CAB H13 SING N N 44 YS3 CAB H14 SING N N 45 YS3 CAB H15 SING N N 46 YS3 CAZ H16 SING N N 47 YS3 CAN H17 SING N N 48 YS3 CAN H18 SING N N 49 YS3 CAQ H19 SING N N 50 YS3 CAQ H20 SING N N 51 YS3 CBB H21 SING N N 52 YS3 CAE H22 SING N N 53 YS3 CAE H23 SING N N 54 YS3 CAE H24 SING N N 55 YS3 CAO H25 SING N N 56 YS3 CAO H26 SING N N 57 YS3 CAK H27 SING N N 58 YS3 CAK H28 SING N N 59 YS3 CAL H29 SING N N 60 YS3 CAL H30 SING N N 61 YS3 CAJ H32 SING N N 62 YS3 CAI H33 SING N N 63 YS3 CAS H35 SING N N 64 YS3 CAS H36 SING N N 65 YS3 CAR H37 SING N N 66 YS3 CAR H38 SING N N 67 YS3 CAX H39 SING N N 68 YS3 OAF H40 SING N N 69 YS3 CAA H41 SING N N 70 YS3 CAA H42 SING N N 71 YS3 CAY H43 SING N N 72 YS3 OAG H44 SING N N 73 # 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 YS3 SMILES ACDLabs 12.01 "OC3C(=C)\C(O)C\C(=C\C=C1/CCCC2(C)C(C(C)CCC(O)(C)C)CCC12)C3" YS3 InChI InChI 1.03 "InChI=1S/C26H42O3/c1-17(12-14-25(3,4)29)21-10-11-22-20(7-6-13-26(21,22)5)9-8-19-15-23(27)18(2)24(28)16-19/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3/b20-9+/t17-,21-,22+,23-,24-,26-/m1/s1" YS3 InChIKey InChI 1.03 JLJBOAPFTSKXIR-PXIOBPQKSA-N YS3 SMILES_CANONICAL CACTVS 3.370 "C[C@H](CCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3C[C@@H](O)C(=C)[C@H](O)C3" YS3 SMILES CACTVS 3.370 "C[CH](CCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3" YS3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](CCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C" YS3 SMILES "OpenEye OEToolkits" 1.7.6 "CC(CCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(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 YS3 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,3R,7E,17beta)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol" YS3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-5-methyl-5-oxidanyl-hexan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-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 YS3 "Create component" 2012-04-23 PDBJ #