data_DZW # _chem_comp.id DZW _chem_comp.name "(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]dec-2-enylidene]cyclohexane-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H48 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-06 _chem_comp.pdbx_modified_date 2018-05-11 _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 468.711 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZW _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 6FOB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 DZW C1 C1 C 0 1 N N N -3.137 31.709 32.570 9.734 -3.741 0.125 C1 DZW 1 DZW C2 C2 C 0 1 N N N -3.004 32.963 33.327 8.445 -3.243 0.783 C2 DZW 2 DZW C3 C3 C 0 1 N N N -2.765 32.694 34.793 7.413 -2.918 -0.298 C3 DZW 3 DZW C4 C4 C 0 1 N N N -2.905 33.936 35.644 6.125 -2.420 0.360 C4 DZW 4 DZW C5 C5 C 0 1 N N N -2.658 33.728 37.120 5.092 -2.095 -0.721 C5 DZW 5 DZW C6 C6 C 0 1 N N N -1.219 34.012 37.438 3.804 -1.597 -0.063 C6 DZW 6 DZW C7 C7 C 0 1 N N N -0.934 34.144 38.917 2.772 -1.272 -1.145 C7 DZW 7 DZW C8 C8 C 0 1 N N N 0.495 34.536 39.169 1.503 -0.781 -0.496 C8 DZW 8 DZW O9 O1 O 0 1 N N N 5.621 27.647 33.897 -8.211 1.369 -0.096 O9 DZW 9 DZW C10 C9 C 0 1 N N N 5.470 28.947 33.303 -8.664 0.026 0.083 C10 DZW 10 DZW C11 C10 C 0 1 N N N 6.834 29.620 33.312 -8.677 -0.313 1.575 C11 DZW 11 DZW C12 C11 C 0 1 N N N 4.975 28.754 31.881 -10.077 -0.116 -0.485 C12 DZW 12 DZW C13 C12 C 0 1 N N N 4.455 29.716 34.127 -7.721 -0.932 -0.649 C13 DZW 13 DZW C14 C13 C 0 1 N N N 4.728 29.992 35.599 -6.337 -0.882 0.001 C14 DZW 14 DZW C15 C14 C 0 1 N N N 3.469 30.391 36.351 -5.395 -1.839 -0.731 C15 DZW 15 DZW C16 C15 C 0 1 N N N 2.911 29.319 37.281 -4.011 -1.789 -0.081 C16 DZW 16 DZW C17 C16 C 0 1 N N N 1.849 29.789 38.291 -3.069 -2.747 -0.813 C17 DZW 17 DZW C18 C17 C 0 1 Y N N 2.110 31.112 38.972 -1.705 -2.697 -0.173 C18 DZW 18 DZW C19 C18 C 0 1 Y N N 1.211 32.163 38.812 -0.768 -1.791 -0.621 C19 DZW 19 DZW C20 C19 C 0 1 Y N N 3.261 31.327 39.719 -1.399 -3.558 0.867 C20 DZW 20 DZW C21 C20 C 0 1 Y N N 3.515 32.565 40.291 -0.150 -3.520 1.461 C21 DZW 21 DZW C22 C21 C 0 1 Y N N 2.613 33.603 40.133 0.800 -2.623 1.021 C22 DZW 22 DZW C23 C22 C 0 1 Y N N 1.452 33.415 39.383 0.497 -1.746 -0.025 C23 DZW 23 DZW C24 C23 C 0 1 N N N 0.972 35.821 39.111 1.289 0.544 -0.348 C24 DZW 24 DZW C25 C24 C 0 1 N N N 0.253 37.040 38.816 2.256 1.472 -0.801 C25 DZW 25 DZW C26 C25 C 0 1 N N N 0.752 38.243 38.411 2.042 2.799 -0.653 C26 DZW 26 DZW C27 C26 C 0 1 N N N 2.153 38.552 38.085 0.812 3.319 -0.023 C27 DZW 27 DZW C28 C27 C 0 1 N N N 2.871 37.738 37.335 -0.389 2.811 -0.308 C28 DZW 28 DZW C29 C28 C 0 1 N N S 2.632 39.852 38.687 0.978 4.457 0.964 C29 DZW 29 DZW O30 O2 O 0 1 N N N 3.942 40.116 38.223 1.548 3.963 2.177 O30 DZW 30 DZW C31 C29 C 0 1 N N N 1.697 40.989 38.295 1.910 5.503 0.342 C31 DZW 31 DZW C32 C30 C 0 1 N N R 0.285 40.698 38.767 3.251 4.857 -0.010 C32 DZW 32 DZW O33 O3 O 0 1 N N N 0.238 40.617 40.195 4.162 5.865 -0.452 O33 DZW 33 DZW C34 C31 C 0 1 N N N -0.196 39.393 38.160 3.056 3.825 -1.119 C34 DZW 34 DZW H1 H1 H 0 1 N N N -3.310 31.938 31.508 10.128 -2.967 -0.533 H1 DZW 35 DZW H2 H2 H 0 1 N N N -2.214 31.119 32.672 10.469 -3.973 0.895 H2 DZW 36 DZW H3 H3 H 0 1 N N N -3.987 31.132 32.964 9.521 -4.639 -0.456 H3 DZW 37 DZW H4 H4 H 0 1 N N N -2.156 33.537 32.925 8.051 -4.017 1.441 H4 DZW 38 DZW H5 H5 H 0 1 N N N -3.928 33.549 33.216 8.658 -2.346 1.364 H5 DZW 39 DZW H6 H6 H 0 1 N N N -3.495 31.947 35.137 7.807 -2.144 -0.956 H6 DZW 40 DZW H7 H7 H 0 1 N N N -1.747 32.296 34.916 7.201 -3.816 -0.880 H7 DZW 41 DZW H8 H8 H 0 1 N N N -2.185 34.683 35.279 5.730 -3.194 1.018 H8 DZW 42 DZW H9 H9 H 0 1 N N N -3.928 34.322 35.520 6.337 -1.523 0.941 H9 DZW 43 DZW H10 H10 H 0 1 N N N -3.301 34.408 37.698 5.487 -1.321 -1.380 H10 DZW 44 DZW H11 H11 H 0 1 N N N -2.893 32.687 37.387 4.880 -2.992 -1.303 H11 DZW 45 DZW H12 H12 H 0 1 N N N -0.607 33.189 37.039 3.409 -2.371 0.595 H12 DZW 46 DZW H13 H13 H 0 1 N N N -0.934 34.953 36.945 4.016 -0.700 0.518 H13 DZW 47 DZW H14 H14 H 0 1 N N N -1.596 34.913 39.341 3.166 -0.498 -1.803 H14 DZW 48 DZW H15 H15 H 0 1 N N N -1.132 33.179 39.407 2.559 -2.169 -1.726 H15 DZW 49 DZW H16 H16 H 0 1 N N N 5.931 27.741 34.790 -8.177 1.653 -1.020 H16 DZW 50 DZW H17 H17 H 0 1 N N N 7.173 29.750 34.351 -9.349 0.369 2.097 H17 DZW 51 DZW H18 H18 H 0 1 N N N 7.555 28.994 32.767 -9.023 -1.338 1.712 H18 DZW 52 DZW H19 H19 H 0 1 N N N 6.761 30.604 32.825 -7.670 -0.213 1.980 H19 DZW 53 DZW H20 H20 H 0 1 N N N 3.989 28.267 31.898 -10.748 0.567 0.036 H20 DZW 54 DZW H21 H21 H 0 1 N N N 4.891 29.733 31.386 -10.067 0.126 -1.548 H21 DZW 55 DZW H22 H22 H 0 1 N N N 5.686 28.123 31.328 -10.423 -1.140 -0.349 H22 DZW 56 DZW H23 H23 H 0 1 N N N 4.323 30.693 33.639 -8.115 -1.946 -0.587 H23 DZW 57 DZW H24 H24 H 0 1 N N N 3.512 29.152 34.078 -7.643 -0.636 -1.695 H24 DZW 58 DZW H25 H25 H 0 1 N N N 5.142 29.083 36.059 -5.944 0.133 -0.060 H25 DZW 59 DZW H26 H26 H 0 1 N N N 5.461 30.809 35.676 -6.416 -1.178 1.047 H26 DZW 60 DZW H27 H27 H 0 1 N N N 3.699 31.281 36.955 -5.789 -2.854 -0.670 H27 DZW 61 DZW H28 H28 H 0 1 N N N 2.693 30.640 35.612 -5.316 -1.543 -1.777 H28 DZW 62 DZW H29 H29 H 0 1 N N N 2.458 28.534 36.657 -3.617 -0.775 -0.143 H29 DZW 63 DZW H30 H30 H 0 1 N N N 3.752 28.895 37.849 -4.089 -2.086 0.965 H30 DZW 64 DZW H31 H31 H 0 1 N N N 0.891 29.871 37.756 -3.462 -3.761 -0.752 H31 DZW 65 DZW H32 H32 H 0 1 N N N 1.767 29.020 39.073 -2.990 -2.450 -1.859 H32 DZW 66 DZW H33 H33 H 0 1 N N N 0.311 32.008 38.236 -1.010 -1.117 -1.430 H33 DZW 67 DZW H34 H34 H 0 1 N N N 3.967 30.521 39.856 -2.139 -4.263 1.216 H34 DZW 68 DZW H35 H35 H 0 1 N N N 4.419 32.719 40.861 0.081 -4.195 2.272 H35 DZW 69 DZW H36 H36 H 0 1 N N N 2.809 34.561 40.592 1.774 -2.594 1.487 H36 DZW 70 DZW H37 H37 H 0 1 N N N 2.027 35.938 39.313 0.379 0.896 0.116 H37 DZW 71 DZW H38 H38 H 0 1 N N N -0.820 36.992 38.931 3.165 1.120 -1.266 H38 DZW 72 DZW H39 H39 H 0 1 N N N 3.898 37.981 37.104 -0.477 1.999 -1.016 H39 DZW 73 DZW H40 H40 H 0 1 N N N 2.432 36.829 36.952 -1.271 3.211 0.168 H40 DZW 74 DZW H41 H41 H 0 1 N N N 2.630 39.757 39.783 0.007 4.908 1.171 H41 DZW 75 DZW H42 H42 H 0 1 N N N 4.252 40.933 38.597 1.016 3.284 2.614 H42 DZW 76 DZW H43 H43 H 0 1 N N N 2.049 41.923 38.757 1.452 5.904 -0.562 H43 DZW 77 DZW H44 H44 H 0 1 N N N 1.698 41.098 37.200 2.073 6.311 1.055 H44 DZW 78 DZW H45 H45 H 0 1 N N N -0.373 41.508 38.420 3.657 4.362 0.872 H45 DZW 79 DZW H46 H46 H 0 1 N N N 0.540 41.436 40.569 5.035 5.527 -0.693 H46 DZW 80 DZW H47 H47 H 0 1 N N N -0.303 39.529 37.074 4.004 3.332 -1.332 H47 DZW 81 DZW H48 H48 H 0 1 N N N -1.174 39.143 38.596 2.689 4.321 -2.018 H48 DZW 82 # 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 DZW C12 C10 SING N N 1 DZW C1 C2 SING N N 2 DZW C10 C11 SING N N 3 DZW C10 O9 SING N N 4 DZW C10 C13 SING N N 5 DZW C2 C3 SING N N 6 DZW C13 C14 SING N N 7 DZW C3 C4 SING N N 8 DZW C14 C15 SING N N 9 DZW C4 C5 SING N N 10 DZW C15 C16 SING N N 11 DZW C5 C6 SING N N 12 DZW C16 C17 SING N N 13 DZW C28 C27 DOUB N N 14 DZW C6 C7 SING N N 15 DZW C27 C26 SING N N 16 DZW C27 C29 SING N N 17 DZW C34 C26 SING N N 18 DZW C34 C32 SING N N 19 DZW O30 C29 SING N N 20 DZW C17 C18 SING N N 21 DZW C31 C29 SING N N 22 DZW C31 C32 SING N N 23 DZW C26 C25 DOUB N Z 24 DZW C32 O33 SING N N 25 DZW C19 C18 DOUB Y N 26 DZW C19 C23 SING Y N 27 DZW C25 C24 SING N N 28 DZW C7 C8 SING N N 29 DZW C18 C20 SING Y N 30 DZW C24 C8 DOUB N E 31 DZW C8 C23 SING N N 32 DZW C23 C22 DOUB Y N 33 DZW C20 C21 DOUB Y N 34 DZW C22 C21 SING Y N 35 DZW C1 H1 SING N N 36 DZW C1 H2 SING N N 37 DZW C1 H3 SING N N 38 DZW C2 H4 SING N N 39 DZW C2 H5 SING N N 40 DZW C3 H6 SING N N 41 DZW C3 H7 SING N N 42 DZW C4 H8 SING N N 43 DZW C4 H9 SING N N 44 DZW C5 H10 SING N N 45 DZW C5 H11 SING N N 46 DZW C6 H12 SING N N 47 DZW C6 H13 SING N N 48 DZW C7 H14 SING N N 49 DZW C7 H15 SING N N 50 DZW O9 H16 SING N N 51 DZW C11 H17 SING N N 52 DZW C11 H18 SING N N 53 DZW C11 H19 SING N N 54 DZW C12 H20 SING N N 55 DZW C12 H21 SING N N 56 DZW C12 H22 SING N N 57 DZW C13 H23 SING N N 58 DZW C13 H24 SING N N 59 DZW C14 H25 SING N N 60 DZW C14 H26 SING N N 61 DZW C15 H27 SING N N 62 DZW C15 H28 SING N N 63 DZW C16 H29 SING N N 64 DZW C16 H30 SING N N 65 DZW C17 H31 SING N N 66 DZW C17 H32 SING N N 67 DZW C19 H33 SING N N 68 DZW C20 H34 SING N N 69 DZW C21 H35 SING N N 70 DZW C22 H36 SING N N 71 DZW C24 H37 SING N N 72 DZW C25 H38 SING N N 73 DZW C28 H39 SING N N 74 DZW C28 H40 SING N N 75 DZW C29 H41 SING N N 76 DZW O30 H42 SING N N 77 DZW C31 H43 SING N N 78 DZW C31 H44 SING N N 79 DZW C32 H45 SING N N 80 DZW O33 H46 SING N N 81 DZW C34 H47 SING N N 82 DZW C34 H48 SING N N 83 # 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 DZW InChI InChI 1.03 "InChI=1S/C31H48O3/c1-5-6-7-8-11-16-26(18-19-27-22-29(32)23-30(33)24(27)2)28-17-13-15-25(21-28)14-10-9-12-20-31(3,4)34/h13,15,17-19,21,29-30,32-34H,2,5-12,14,16,20,22-23H2,1,3-4H3/b26-18+,27-19-/t29-,30+/m1/s1" DZW InChIKey InChI 1.03 PPRIVUKJJGEEPY-LAWCRIGYSA-N DZW SMILES_CANONICAL CACTVS 3.385 "CCCCCCC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2" DZW SMILES CACTVS 3.385 "CCCCCCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2" DZW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCC/C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c2cccc(c2)CCCCCC(C)(C)O" DZW SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCCCCC(C)(C)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 DZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]dec-2-enylidene]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 DZW "Create component" 2018-02-06 EBI DZW "Initial release" 2018-05-16 RCSB #