data_YW2 # _chem_comp.id YW2 _chem_comp.name "(1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-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 "C34 H44 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-02 _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 500.711 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YW2 _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 4YNK _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 YW2 C17 C1 C 0 1 N N S 13.793 3.911 26.743 -0.029 1.418 1.494 C17 YW2 1 YW2 C20 C2 C 0 1 N N N 13.037 2.745 27.187 -1.279 1.133 0.771 C20 YW2 2 YW2 C22 C3 C 0 1 N N N 12.388 1.782 27.441 -2.276 0.906 0.194 C22 YW2 3 YW2 C23 C4 C 0 1 N N N 11.502 0.570 27.579 -3.446 0.640 -0.482 C23 YW2 4 YW2 O03 O1 O 0 1 N N N 9.919 -2.311 28.484 -5.469 -0.922 -2.725 O03 YW2 5 YW2 C24 C5 C 0 1 N N N 10.750 -0.345 27.544 -4.443 0.412 -1.059 C24 YW2 6 YW2 C25 C6 C 0 1 N N S 9.770 -1.419 27.372 -5.693 0.128 -1.782 C25 YW2 7 YW2 C35 C7 C 0 1 N N N 6.544 0.577 25.951 -9.149 -1.030 -0.541 C35 YW2 8 YW2 C38 C8 C 0 1 N N N 6.134 1.283 27.315 -9.389 0.094 0.470 C38 YW2 9 YW2 C36 C9 C 0 1 N N N 5.624 -0.690 25.732 -8.688 -2.289 0.197 C36 YW2 10 YW2 C37 C10 C 0 1 N N N 8.043 0.100 26.033 -8.071 -0.599 -1.537 C37 YW2 11 YW2 C34 C11 C 0 1 N N N 7.789 -0.191 28.641 -7.011 0.821 0.225 C34 YW2 12 YW2 C33 C12 C 0 1 N N N 6.284 0.278 28.540 -8.089 0.390 1.221 C33 YW2 13 YW2 C32 C13 C 0 1 N N N 5.377 -1.001 28.291 -7.628 -0.869 1.958 C32 YW2 14 YW2 C31 C14 C 0 1 N N N 5.789 -1.718 26.935 -7.389 -1.993 0.948 C31 YW2 15 YW2 C30 C15 C 0 1 N N N 7.298 -2.178 27.031 -6.311 -1.562 -0.048 C30 YW2 16 YW2 C29 C16 C 0 1 N N N 8.276 -0.920 27.276 -6.771 -0.303 -0.785 C29 YW2 17 YW2 C13 C17 C 0 1 N N S 12.989 5.023 25.949 1.093 1.773 0.517 C13 YW2 18 YW2 C14 C18 C 0 1 N N S 14.219 5.706 25.259 2.355 1.528 1.393 C14 YW2 19 YW2 C15 C19 C 0 1 N N N 14.950 4.485 24.651 2.058 0.186 2.049 C15 YW2 20 YW2 C16 C20 C 0 1 N N N 14.983 3.508 25.821 0.511 0.135 2.188 C16 YW2 21 YW2 C12 C21 C 0 1 N N N 12.293 6.083 26.875 1.163 3.203 0.027 C12 YW2 22 YW2 C11 C22 C 0 1 N N N 11.937 7.430 26.151 2.339 3.297 -0.959 C11 YW2 23 YW2 C09 C23 C 0 1 N N N 13.092 8.009 25.276 3.663 2.912 -0.303 C09 YW2 24 YW2 C08 C24 C 0 1 N N N 13.755 6.921 24.396 3.524 1.609 0.460 C08 YW2 25 YW2 C18 C25 C 0 1 N N N 11.911 4.427 24.918 1.071 0.814 -0.674 C18 YW2 26 YW2 C07 C26 C 0 1 N N N 13.900 6.959 23.082 4.381 0.606 0.303 C07 YW2 27 YW2 C06 C27 C 0 1 N N N 13.656 8.022 22.172 5.585 0.789 -0.522 C06 YW2 28 YW2 C05 C28 C 0 1 N N N 13.534 7.880 20.865 6.389 -0.241 -0.762 C05 YW2 29 YW2 C04 C29 C 0 1 N N N 13.376 9.139 19.980 7.545 -0.106 -1.726 C04 YW2 30 YW2 C03 C30 C 0 1 N N R 14.154 9.009 18.619 8.836 -0.508 -1.001 C03 YW2 31 YW2 C02 C31 C 0 1 N N N 13.768 7.695 17.904 8.610 -1.836 -0.315 C02 YW2 32 YW2 C01 C32 C 0 1 N N R 14.124 6.455 18.740 7.453 -1.972 0.649 C01 YW2 33 YW2 C10 C33 C 0 1 N N N 13.407 6.513 20.092 6.166 -1.568 -0.072 C10 YW2 34 YW2 C28 C34 C 0 1 N N N 13.119 7.678 16.716 9.403 -2.852 -0.552 C28 YW2 35 YW2 O01 O2 O 0 1 N N N 13.737 5.212 18.126 7.353 -3.327 1.090 O01 YW2 36 YW2 O02 O3 O 0 1 N N N 15.570 9.009 18.904 9.168 0.484 -0.027 O02 YW2 37 YW2 H1 H1 H 0 1 N N N 14.223 4.402 27.629 -0.177 2.217 2.220 H1 YW2 38 YW2 H2 H2 H 0 1 N N N 10.820 -2.607 28.535 -5.174 -1.752 -2.327 H2 YW2 39 YW2 H3 H3 H 0 1 N N N 9.997 -1.960 26.441 -6.021 1.025 -2.307 H3 YW2 40 YW2 H4 H4 H 0 1 N N N 6.418 1.280 25.115 -10.075 -1.241 -1.076 H4 YW2 41 YW2 H5 H5 H 0 1 N N N 6.786 2.153 27.481 -9.717 0.990 -0.056 H5 YW2 42 YW2 H6 H6 H 0 1 N N N 5.088 1.616 27.248 -10.157 -0.213 1.179 H6 YW2 43 YW2 H7 H7 H 0 1 N N N 4.574 -0.368 25.673 -9.457 -2.596 0.906 H7 YW2 44 YW2 H8 H8 H 0 1 N N N 5.909 -1.185 24.792 -8.518 -3.090 -0.523 H8 YW2 45 YW2 H9 H9 H 0 1 N N N 8.307 -0.412 25.096 -7.900 -1.400 -2.256 H9 YW2 46 YW2 H10 H10 H 0 1 N N N 8.691 0.979 26.166 -8.399 0.298 -2.062 H10 YW2 47 YW2 H11 H11 H 0 1 N N N 7.888 -0.897 29.479 -7.339 1.717 -0.301 H11 YW2 48 YW2 H12 H12 H 0 1 N N N 8.426 0.687 28.824 -6.085 1.031 0.760 H12 YW2 49 YW2 H13 H13 H 0 1 N N N 5.981 0.777 29.472 -8.260 1.190 1.941 H13 YW2 50 YW2 H14 H14 H 0 1 N N N 4.323 -0.692 28.231 -6.702 -0.659 2.494 H14 YW2 51 YW2 H15 H15 H 0 1 N N N 5.506 -1.705 29.127 -8.396 -1.176 2.668 H15 YW2 52 YW2 H16 H16 H 0 1 N N N 5.143 -2.592 26.766 -7.061 -2.890 1.474 H16 YW2 53 YW2 H17 H17 H 0 1 N N N 7.405 -2.884 27.867 -5.385 -1.351 0.487 H17 YW2 54 YW2 H18 H18 H 0 1 N N N 7.582 -2.676 26.092 -6.140 -2.363 -0.768 H18 YW2 55 YW2 H19 H19 H 0 1 N N N 14.859 6.104 26.061 2.434 2.303 2.155 H19 YW2 56 YW2 H20 H20 H 0 1 N N N 14.390 4.069 23.801 2.411 -0.629 1.418 H20 YW2 57 YW2 H21 H21 H 0 1 N N N 15.967 4.751 24.326 2.526 0.135 3.033 H21 YW2 58 YW2 H22 H22 H 0 1 N N N 14.857 2.476 25.462 0.230 0.127 3.241 H22 YW2 59 YW2 H23 H23 H 0 1 N N N 15.935 3.594 26.365 0.120 -0.751 1.688 H23 YW2 60 YW2 H24 H24 H 0 1 N N N 11.363 5.644 27.265 0.234 3.467 -0.479 H24 YW2 61 YW2 H25 H25 H 0 1 N N N 12.970 6.309 27.712 1.329 3.876 0.868 H25 YW2 62 YW2 H26 H26 H 0 1 N N N 11.677 8.175 26.917 2.152 2.629 -1.800 H26 YW2 63 YW2 H27 H27 H 0 1 N N N 11.067 7.253 25.501 2.412 4.320 -1.329 H27 YW2 64 YW2 H28 H28 H 0 1 N N N 13.855 8.444 25.938 4.426 2.800 -1.073 H28 YW2 65 YW2 H29 H29 H 0 1 N N N 12.683 8.794 24.623 3.963 3.698 0.389 H29 YW2 66 YW2 H30 H30 H 0 1 N N N 11.083 3.967 25.477 0.180 0.999 -1.273 H30 YW2 67 YW2 H31 H31 H 0 1 N N N 11.520 5.238 24.286 1.959 0.974 -1.286 H31 YW2 68 YW2 H32 H32 H 0 1 N N N 12.391 3.667 24.284 1.059 -0.214 -0.312 H32 YW2 69 YW2 H33 H33 H 0 1 N N N 14.258 6.044 22.633 4.193 -0.344 0.781 H33 YW2 70 YW2 H34 H34 H 0 1 N N N 13.564 9.018 22.579 5.816 1.761 -0.932 H34 YW2 71 YW2 H35 H35 H 0 1 N N N 13.765 10.009 20.529 7.387 -0.762 -2.582 H35 YW2 72 YW2 H36 H36 H 0 1 N N N 12.308 9.289 19.765 7.620 0.927 -2.065 H36 YW2 73 YW2 H37 H37 H 0 1 N N N 13.889 9.861 17.976 9.648 -0.599 -1.722 H37 YW2 74 YW2 H38 H38 H 0 1 N N N 15.209 6.458 18.920 7.612 -1.316 1.505 H38 YW2 75 YW2 H39 H39 H 0 1 N N N 12.338 6.319 19.918 5.356 -1.474 0.651 H39 YW2 76 YW2 H40 H40 H 0 1 N N N 13.824 5.721 20.732 5.911 -2.323 -0.816 H40 YW2 77 YW2 H41 H41 H 0 1 N N N 12.808 6.738 16.284 10.226 -2.745 -1.243 H41 YW2 78 YW2 H42 H42 H 0 1 N N N 12.912 8.604 16.200 9.233 -3.797 -0.057 H42 YW2 79 YW2 H43 H43 H 0 1 N N N 13.984 4.489 18.691 8.142 -3.652 1.546 H43 YW2 80 YW2 H44 H44 H 0 1 N N N 15.805 9.818 19.344 9.976 0.292 0.470 H44 YW2 81 # 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 YW2 C28 C02 DOUB N N 1 YW2 C02 C03 SING N N 2 YW2 C02 C01 SING N N 3 YW2 O01 C01 SING N N 4 YW2 C03 O02 SING N N 5 YW2 C03 C04 SING N N 6 YW2 C01 C10 SING N N 7 YW2 C04 C05 SING N N 8 YW2 C10 C05 SING N N 9 YW2 C05 C06 DOUB N N 10 YW2 C06 C07 SING N N 11 YW2 C07 C08 DOUB N E 12 YW2 C08 C14 SING N N 13 YW2 C08 C09 SING N N 14 YW2 C15 C14 SING N N 15 YW2 C15 C16 SING N N 16 YW2 C18 C13 SING N N 17 YW2 C14 C13 SING N N 18 YW2 C09 C11 SING N N 19 YW2 C36 C35 SING N N 20 YW2 C36 C31 SING N N 21 YW2 C16 C17 SING N N 22 YW2 C13 C17 SING N N 23 YW2 C13 C12 SING N N 24 YW2 C35 C37 SING N N 25 YW2 C35 C38 SING N N 26 YW2 C37 C29 SING N N 27 YW2 C11 C12 SING N N 28 YW2 C17 C20 SING N N 29 YW2 C31 C30 SING N N 30 YW2 C31 C32 SING N N 31 YW2 C30 C29 SING N N 32 YW2 C20 C22 TRIP N N 33 YW2 C29 C25 SING N N 34 YW2 C29 C34 SING N N 35 YW2 C38 C33 SING N N 36 YW2 C25 C24 SING N N 37 YW2 C25 O03 SING N N 38 YW2 C22 C23 SING N N 39 YW2 C24 C23 TRIP N N 40 YW2 C32 C33 SING N N 41 YW2 C33 C34 SING N N 42 YW2 C17 H1 SING N N 43 YW2 O03 H2 SING N N 44 YW2 C25 H3 SING N N 45 YW2 C35 H4 SING N N 46 YW2 C38 H5 SING N N 47 YW2 C38 H6 SING N N 48 YW2 C36 H7 SING N N 49 YW2 C36 H8 SING N N 50 YW2 C37 H9 SING N N 51 YW2 C37 H10 SING N N 52 YW2 C34 H11 SING N N 53 YW2 C34 H12 SING N N 54 YW2 C33 H13 SING N N 55 YW2 C32 H14 SING N N 56 YW2 C32 H15 SING N N 57 YW2 C31 H16 SING N N 58 YW2 C30 H17 SING N N 59 YW2 C30 H18 SING N N 60 YW2 C14 H19 SING N N 61 YW2 C15 H20 SING N N 62 YW2 C15 H21 SING N N 63 YW2 C16 H22 SING N N 64 YW2 C16 H23 SING N N 65 YW2 C12 H24 SING N N 66 YW2 C12 H25 SING N N 67 YW2 C11 H26 SING N N 68 YW2 C11 H27 SING N N 69 YW2 C09 H28 SING N N 70 YW2 C09 H29 SING N N 71 YW2 C18 H30 SING N N 72 YW2 C18 H31 SING N N 73 YW2 C18 H32 SING N N 74 YW2 C07 H33 SING N N 75 YW2 C06 H34 SING N N 76 YW2 C04 H35 SING N N 77 YW2 C04 H36 SING N N 78 YW2 C03 H37 SING N N 79 YW2 C01 H38 SING N N 80 YW2 C10 H39 SING N N 81 YW2 C10 H40 SING N N 82 YW2 C28 H41 SING N N 83 YW2 C28 H42 SING N N 84 YW2 O01 H43 SING N N 85 YW2 O02 H44 SING N N 86 # 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 YW2 SMILES ACDLabs 12.01 "C5(C#CC#CC(O)C13CC2CC(C1)CC(C2)C3)C4(CCCC(C4CC5)=[C@H][C@H]=C6CC(O)/C(C(C6)O)=C)C" YW2 InChI InChI 1.03 "InChI=1S/C34H44O3/c1-22-30(35)17-23(18-31(22)36)9-10-27-6-5-13-33(2)28(11-12-29(27)33)7-3-4-8-32(37)34-19-24-14-25(20-34)16-26(15-24)21-34/h9-10,24-26,28-32,35-37H,1,5-6,11-21H2,2H3/b27-10+/t24-,25+,26-,28-,29-,30+,31+,32+,33+,34-/m0/s1" YW2 InChIKey InChI 1.03 BFGRTJZGAMDLML-XMEPBAHGSA-N YW2 SMILES_CANONICAL CACTVS 3.385 "C[C@]12CCCC(=C/C=C/3C[C@@H](O)C(=C)[C@H](O)C/3)\[C@@H]1CC[C@@H]2C#CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5" YW2 SMILES CACTVS 3.385 "C[C]12CCCC(=CC=C3C[CH](O)C(=C)[CH](O)C3)[CH]1CC[CH]2C#CC#C[CH](O)C45CC6CC(CC(C6)C4)C5" YW2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@]12CCC/C(=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)/[C@@H]1CC[C@@H]2C#CC#C[C@H](C45CC6CC(C4)CC(C6)C5)O" YW2 SMILES "OpenEye OEToolkits" 1.9.2 "CC12CCCC(=CC=C3CC(C(=C)C(C3)O)O)C1CCC2C#CC#CC(C45CC6CC(C4)CC(C6)C5)O" # 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 YW2 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol" YW2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(5S)-5-(1-adamantyl)-5-oxidanyl-penta-1,3-diynyl]-7a-methyl-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 YW2 "Create component" 2015-04-02 PDBJ YW2 "Initial release" 2016-01-20 RCSB #