data_WK1 # _chem_comp.id WK1 _chem_comp.name "(2S)-3-[(2S,4E)-4-[[(1R,2S,4aR,6S,8R,8aS)-2-[(E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-oxidanyl-methylidene]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]-2-methyl-2-oxidanyl-propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H35 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-03 _chem_comp.pdbx_modified_date 2020-06-19 _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 445.549 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WK1 _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 6KBC _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 WK1 O O1 O 0 1 N N N -38.133 -2.835 -10.868 5.844 1.042 -0.932 O WK1 1 WK1 C17 C1 C 0 1 N N N -38.208 -3.645 -9.953 5.998 0.190 -0.090 C17 WK1 2 WK1 O1 O2 O 0 1 N N N -39.158 -3.579 -9.051 6.937 0.344 0.857 O1 WK1 3 WK1 C19 C2 C 0 1 N N S -37.231 -4.756 -9.833 5.133 -1.044 -0.099 C19 WK1 4 WK1 O2 O3 O 0 1 N N N -37.488 -5.528 -8.658 4.876 -1.456 1.245 O2 WK1 5 WK1 C18 C3 C 0 1 N N N -35.837 -4.147 -9.675 5.855 -2.168 -0.846 C18 WK1 6 WK1 C20 C4 C 0 1 N N N -37.520 -5.617 -11.062 3.809 -0.734 -0.800 C20 WK1 7 WK1 C22 C5 C 0 1 N N S -36.400 -6.599 -11.248 3.058 0.344 -0.016 C22 WK1 8 WK1 N N1 N 0 1 N N N -36.478 -7.442 -12.454 2.565 -0.206 1.248 N100 WK1 9 WK1 C21 C6 C 0 1 N N N -36.146 -8.716 -12.190 1.227 -0.128 1.296 C21 WK1 10 WK1 O5 O4 O 0 1 N N N -36.086 -9.597 -13.120 0.546 -0.510 2.229 O5 WK1 11 WK1 C23 C7 C 0 1 N N N -36.142 -7.623 -10.219 1.841 0.796 -0.793 C23 WK1 12 WK1 O4 O5 O 0 1 N N N -35.994 -7.415 -8.955 1.816 1.308 -1.893 O4 WK1 13 WK1 C24 C8 C 0 1 N N N -35.912 -8.953 -10.733 0.697 0.481 0.069 C24 WK1 14 WK1 C16 C9 C 0 1 N N N -35.565 -10.144 -9.928 -0.631 0.713 -0.219 C16 WK1 15 WK1 O3 O6 O 0 1 N N N -35.403 -9.978 -8.620 -0.975 1.280 -1.385 O3 WK1 16 WK1 C9 C10 C 0 1 N N R -35.249 -11.393 -10.672 -1.696 0.331 0.776 C9 WK1 17 WK1 C8 C11 C 0 1 N N S -33.713 -11.137 -11.023 -2.351 1.594 1.344 C8 WK1 18 WK1 C12 C12 C 0 1 N N N -33.221 -9.715 -11.397 -2.665 2.540 0.213 C12 WK1 19 WK1 C13 C13 C 0 1 N N N -33.121 -9.355 -12.709 -3.755 2.375 -0.494 C13 WK1 20 WK1 C90 C14 C 0 1 N N N -32.649 -7.985 -13.158 -4.054 3.301 -1.645 C90 WK1 21 WK1 C14 C15 C 0 1 N N N -32.826 -8.687 -10.326 -1.726 3.675 -0.102 C14 WK1 22 WK1 C7 C16 C 0 1 N N N -32.822 -11.577 -9.870 -3.617 1.257 2.072 C7 WK1 23 WK1 C6 C17 C 0 1 N N N -33.067 -12.741 -9.309 -4.238 0.121 1.986 C6 WK1 24 WK1 C3 C18 C 0 1 N N R -34.196 -13.548 -9.871 -3.744 -1.016 1.148 C3 WK1 25 WK1 C4 C19 C 0 1 N N S -35.477 -12.721 -9.924 -2.778 -0.496 0.081 C4 WK1 26 WK1 C5 C20 C 0 1 N N R -36.587 -13.570 -10.544 -2.174 -1.684 -0.664 C5 WK1 27 WK1 C11 C21 C 0 1 N N N -37.924 -12.839 -10.509 -1.187 -1.180 -1.718 C11 WK1 28 WK1 C2 C22 C 0 1 N N N -34.380 -14.800 -9.056 -4.888 -1.762 0.466 C2 WK1 29 WK1 C1 C23 C 0 1 N N S -35.315 -15.653 -9.864 -4.309 -2.952 -0.306 C1 WK1 30 WK1 C10 C24 C 0 1 N N N -35.354 -17.047 -9.279 -5.444 -3.701 -1.009 C10 WK1 31 WK1 C C25 C 0 1 N N N -36.665 -14.947 -9.874 -3.303 -2.462 -1.348 C WK1 32 WK1 H16 H1 H 0 1 N N N -39.723 -2.839 -9.239 7.464 1.154 0.825 H16 WK1 33 WK1 H23 H2 H 0 1 N N N -36.947 -6.309 -8.667 4.655 -0.728 1.844 H23 WK1 34 WK1 H26 H3 H 0 1 N N N -35.796 -3.561 -8.745 6.835 -2.330 -0.399 H26 WK1 35 WK1 H25 H4 H 0 1 N N N -35.088 -4.952 -9.635 5.268 -3.084 -0.779 H25 WK1 36 WK1 H24 H5 H 0 1 N N N -35.624 -3.491 -10.532 5.975 -1.889 -1.893 H24 WK1 37 WK1 H27 H6 H 0 1 N N N -37.598 -4.975 -11.952 4.008 -0.377 -1.810 H27 WK1 38 WK1 H28 H7 H 0 1 N N N -38.466 -6.160 -10.917 3.203 -1.638 -0.848 H28 WK1 39 WK1 H221 H8 H 0 0 N N N -35.479 -6.004 -11.338 3.715 1.192 0.175 H221 WK1 40 WK1 H29 H9 H 0 1 N N N -36.745 -7.107 -13.357 3.126 -0.575 1.949 H29 WK1 41 WK1 HO3 H12 H 0 1 N N N -35.561 -9.069 -8.394 -1.920 1.352 -1.576 HO3 WK1 42 WK1 H91 H13 H 0 1 N N N -35.817 -11.414 -11.614 -1.252 -0.250 1.585 H91 WK1 43 WK1 HF3 H14 H 0 1 N N N -33.480 -11.788 -11.878 -1.658 2.078 2.033 HF3 WK1 44 WK1 H150 H15 H 0 0 N N N -33.390 -10.079 -13.463 -4.440 1.575 -0.253 H150 WK1 45 WK1 H902 H16 H 0 0 N N N -32.654 -7.937 -14.257 -4.995 3.010 -2.111 H902 WK1 46 WK1 H90 H17 H 0 1 N N N -33.322 -7.215 -12.754 -4.131 4.324 -1.277 H90 WK1 47 WK1 H901 H18 H 0 0 N N N -31.628 -7.810 -12.788 -3.250 3.239 -2.379 H901 WK1 48 WK1 H18 H19 H 0 1 N N N -32.962 -9.127 -9.327 -1.042 3.371 -0.894 H18 WK1 49 WK1 H10 H20 H 0 1 N N N -31.772 -8.403 -10.461 -2.301 4.541 -0.431 H10 WK1 50 WK1 H19 H21 H 0 1 N N N -33.461 -7.794 -10.423 -1.157 3.935 0.790 H19 WK1 51 WK1 H8 H22 H 0 1 N N N -32.013 -10.952 -9.523 -4.043 2.014 2.714 H8 WK1 52 WK1 H7 H23 H 0 1 N N N -32.478 -13.100 -8.478 -5.153 -0.010 2.545 H7 WK1 53 WK1 HF1 H24 H 0 1 N N N -33.936 -13.840 -10.899 -3.201 -1.714 1.787 HF1 WK1 54 WK1 H41 H25 H 0 1 N N N -35.770 -12.480 -8.891 -3.321 0.135 -0.623 H41 WK1 55 WK1 HH4 H26 H 0 1 N N N -36.327 -13.733 -11.600 -1.656 -2.333 0.042 HH4 WK1 56 WK1 H13 H27 H 0 1 N N N -38.701 -13.473 -10.961 -0.262 -0.872 -1.232 H13 WK1 57 WK1 H12 H28 H 0 1 N N N -38.193 -12.617 -9.466 -0.975 -1.979 -2.429 H12 WK1 58 WK1 H11 H29 H 0 1 N N N -37.843 -11.899 -11.075 -1.621 -0.331 -2.246 H11 WK1 59 WK1 H5 H30 H 0 1 N N N -33.417 -15.312 -8.910 -5.590 -2.121 1.219 H5 WK1 60 WK1 H6 H31 H 0 1 N N N -34.821 -14.563 -8.077 -5.402 -1.091 -0.223 H6 WK1 61 WK1 HF2 H32 H 0 1 N N N -34.941 -15.712 -10.897 -3.808 -3.625 0.389 HF2 WK1 62 WK1 H17 H33 H 0 1 N N N -34.346 -17.486 -9.308 -5.949 -3.028 -1.702 H17 WK1 63 WK1 H15 H34 H 0 1 N N N -35.702 -16.998 -8.237 -5.034 -4.548 -1.559 H15 WK1 64 WK1 H14 H35 H 0 1 N N N -36.043 -17.672 -9.866 -6.156 -4.060 -0.266 H14 WK1 65 WK1 H4 H36 H 0 1 N N N -37.006 -14.818 -8.836 -3.810 -1.812 -2.062 H4 WK1 66 WK1 H3 H37 H 0 1 N N N -37.387 -15.569 -10.423 -2.884 -3.319 -1.876 H3 WK1 67 # # 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 WK1 C90 C13 SING N N 1 WK1 O5 C21 DOUB N N 2 WK1 C13 C12 DOUB N E 3 WK1 N C21 SING N N 4 WK1 N C22 SING N N 5 WK1 C21 C24 SING N N 6 WK1 C12 C8 SING N N 7 WK1 C12 C14 SING N N 8 WK1 C22 C20 SING N N 9 WK1 C22 C23 SING N N 10 WK1 C20 C19 SING N N 11 WK1 C8 C9 SING N N 12 WK1 C8 C7 SING N N 13 WK1 O C17 DOUB N N 14 WK1 C24 C23 SING N N 15 WK1 C24 C16 DOUB N E 16 WK1 C9 C16 SING N N 17 WK1 C9 C4 SING N N 18 WK1 C5 C11 SING N N 19 WK1 C5 C4 SING N N 20 WK1 C5 C SING N N 21 WK1 C23 O4 DOUB N N 22 WK1 C17 C19 SING N N 23 WK1 C17 O1 SING N N 24 WK1 C16 O3 SING N N 25 WK1 C4 C3 SING N N 26 WK1 C C1 SING N N 27 WK1 C3 C6 SING N N 28 WK1 C3 C2 SING N N 29 WK1 C7 C6 DOUB N N 30 WK1 C1 C10 SING N N 31 WK1 C1 C2 SING N N 32 WK1 C19 C18 SING N N 33 WK1 C19 O2 SING N N 34 WK1 O1 H16 SING N N 35 WK1 O2 H23 SING N N 36 WK1 C18 H26 SING N N 37 WK1 C18 H25 SING N N 38 WK1 C18 H24 SING N N 39 WK1 C20 H27 SING N N 40 WK1 C20 H28 SING N N 41 WK1 C22 H221 SING N N 42 WK1 N H29 SING N N 43 WK1 O3 HO3 SING N N 44 WK1 C9 H91 SING N N 45 WK1 C8 HF3 SING N N 46 WK1 C13 H150 SING N N 47 WK1 C90 H902 SING N N 48 WK1 C90 H90 SING N N 49 WK1 C90 H901 SING N N 50 WK1 C14 H18 SING N N 51 WK1 C14 H10 SING N N 52 WK1 C14 H19 SING N N 53 WK1 C7 H8 SING N N 54 WK1 C6 H7 SING N N 55 WK1 C3 HF1 SING N N 56 WK1 C4 H41 SING N N 57 WK1 C5 HH4 SING N N 58 WK1 C11 H13 SING N N 59 WK1 C11 H12 SING N N 60 WK1 C11 H11 SING N N 61 WK1 C2 H5 SING N N 62 WK1 C2 H6 SING N N 63 WK1 C1 HF2 SING N N 64 WK1 C10 H17 SING N N 65 WK1 C10 H15 SING N N 66 WK1 C10 H14 SING N N 67 WK1 C H4 SING N N 68 WK1 C H3 SING N N 69 # # 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 WK1 InChI InChI 1.03 "InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/b13-6+,22-20+/t12-,14+,15-,16+,17-,18-,19-,25-/m0/s1" WK1 InChIKey InChI 1.03 AVZATKWNGXCSDN-RQCLIRHHSA-N WK1 SMILES_CANONICAL CACTVS 3.385 "C\C=C(C)\[C@H]1C=C[C@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@H]1C(\O)=C3/C(=O)N[C@@H](C[C@](C)(O)C(O)=O)C3=O" WK1 SMILES CACTVS 3.385 "CC=C(C)[CH]1C=C[CH]2C[CH](C)C[CH](C)[CH]2[CH]1C(O)=C3C(=O)N[CH](C[C](C)(O)C(O)=O)C3=O" WK1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C=C(\C)/[C@H]1C=C[C@H]2C[C@H](C[C@H]([C@@H]2[C@H]1/C(=C\3/C(=O)[C@@H](NC3=O)C[C@@](C)(C(=O)O)O)/O)C)C" WK1 SMILES "OpenEye OEToolkits" 2.0.7 "CC=C(C)C1C=CC2CC(CC(C2C1C(=C3C(=O)C(NC3=O)CC(C)(C(=O)O)O)O)C)C" # _pdbx_chem_comp_identifier.comp_id WK1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S})-3-[(2~{S},4~{E})-4-[[(1~{R},2~{S},4~{a}~{R},6~{S},8~{R},8~{a}~{S})-2-[(~{E})-but-2-en-2-yl]-6,8-dimethyl-1,2,4~{a},5,6,7,8,8~{a}-octahydronaphthalen-1-yl]-oxidanyl-methylidene]-3,5-bis(oxidanylidene)pyrrolidin-2-yl]-2-methyl-2-oxidanyl-propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WK1 "Create component" 2019-07-03 PDBJ WK1 "Modify coordinates" 2019-08-09 PDBJ WK1 "Initial release" 2020-06-24 RCSB ##