data_3SW # _chem_comp.id 3SW _chem_comp.name "(2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H34 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-21 _chem_comp.pdbx_modified_date 2015-09-18 _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 354.526 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3SW _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 4RMD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 3SW C1 C1 C 0 1 N N N 65.926 46.297 29.405 -2.126 -2.450 -0.664 C1 3SW 1 3SW C10 C10 C 0 1 N N N 61.397 47.377 29.178 1.816 -1.548 0.539 C10 3SW 2 3SW C11 C11 C 0 1 N N N 60.189 46.910 28.675 3.141 -1.626 0.217 C11 3SW 3 3SW C9 C9 C 0 1 N N N 62.442 47.846 28.261 1.147 -2.677 1.037 C9 3SW 4 3SW O2 O2 O 0 1 N N N 56.689 45.468 30.806 7.154 0.513 -1.266 O2 3SW 5 3SW C14 C14 C 0 1 N N N 56.625 46.442 30.023 5.843 0.590 -0.952 C14 3SW 6 3SW C20 C20 C 0 1 N N N 59.430 45.587 30.786 3.066 0.801 -0.458 C20 3SW 7 3SW C19 C19 C 0 1 N N N 64.741 48.671 27.655 -0.895 -3.811 1.892 C19 3SW 8 3SW C12 C12 C 0 1 N N N 59.114 46.449 29.561 3.810 -0.498 -0.280 C12 3SW 9 3SW C13 C13 C 0 1 N N N 57.808 46.812 29.241 5.133 -0.576 -0.601 C13 3SW 10 3SW C2 C2 C 0 1 N N N 67.085 45.486 29.991 -2.671 -1.919 -1.994 C2 3SW 11 3SW C4 C4 C 0 1 N N N 66.760 46.567 32.217 -3.552 0.052 -0.773 C4 3SW 12 3SW C5 C5 C 0 1 N N N 65.463 46.974 31.911 -2.585 -0.086 0.131 C5 3SW 13 3SW C6 C6 C 0 1 N N N 65.156 47.076 30.478 -1.843 -1.285 0.249 C6 3SW 14 3SW C7 C7 C 0 1 N N N 64.143 47.942 30.077 -0.870 -1.386 1.191 C7 3SW 15 3SW C8 C8 C 0 1 N N N 63.741 48.122 28.676 -0.176 -2.598 1.358 C8 3SW 16 3SW C3 C3 C 0 1 N N N 67.785 46.231 31.131 -3.911 -1.066 -1.714 C3 3SW 17 3SW O1 O1 O 0 1 N N N 55.604 47.145 29.863 5.274 1.667 -0.972 O1 3SW 18 3SW "C4'" "C4'" C 0 1 N N N 64.936 48.772 35.845 -0.291 2.487 2.773 "C4'" 3SW 19 3SW "C3'" "C3'" C 0 1 N N N 63.837 48.980 34.801 -0.773 3.029 1.425 "C3'" 3SW 20 3SW "C5'" "C5'" C 0 1 N N N 62.612 48.111 35.100 0.323 3.897 0.803 "C5'" 3SW 21 3SW "C2'" "C2'" C 0 1 N N N 64.378 48.762 33.384 -1.091 1.861 0.490 "C2'" 3SW 22 3SW "C1'" "C1'" C 0 1 N N N 64.428 47.282 32.998 -2.271 1.065 1.052 "C1'" 3SW 23 3SW "C6'" "C6'" C 0 1 N N N 67.191 46.502 33.685 -4.305 1.355 -0.854 "C6'" 3SW 24 3SW "C7'" "C7'" C 0 1 N N N 68.543 45.841 33.967 -5.787 1.339 -0.475 "C7'" 3SW 25 3SW "C8'" "C8'" C 0 1 N N N 67.244 45.107 34.311 -5.374 1.487 -1.941 "C8'" 3SW 26 3SW H1 H1 H 0 1 N N N 66.330 47.011 28.672 -2.865 -3.105 -0.202 H1 3SW 27 3SW H2 H2 H 0 1 N N N 65.231 45.608 28.902 -1.206 -3.006 -0.843 H2 3SW 28 3SW H3 H3 H 0 1 N N N 61.567 47.395 30.244 1.283 -0.617 0.411 H3 3SW 29 3SW H4 H4 H 0 1 N N N 60.038 46.886 27.606 3.674 -2.557 0.345 H4 3SW 30 3SW H5 H5 H 0 1 N N N 62.192 47.983 27.219 1.680 -3.607 1.165 H5 3SW 31 3SW H6 H6 H 0 1 N N N 55.853 45.358 31.245 7.555 1.364 -1.493 H6 3SW 32 3SW H7 H7 H 0 1 N N N 58.497 45.347 31.317 3.218 1.430 0.419 H7 3SW 33 3SW H8 H8 H 0 1 N N N 59.918 44.656 30.463 3.441 1.315 -1.343 H8 3SW 34 3SW H9 H9 H 0 1 N N N 60.103 46.139 31.459 2.003 0.597 -0.579 H9 3SW 35 3SW H10 H10 H 0 1 N N N 65.713 48.833 28.144 -0.872 -3.796 2.982 H10 3SW 36 3SW H11 H11 H 0 1 N N N 64.859 47.949 26.833 -1.930 -3.799 1.551 H11 3SW 37 3SW H12 H12 H 0 1 N N N 64.369 49.625 27.254 -0.402 -4.713 1.530 H12 3SW 38 3SW H13 H13 H 0 1 N N N 57.656 47.409 28.354 5.636 -1.531 -0.587 H13 3SW 39 3SW H14 H14 H 0 1 N N N 66.693 44.533 30.377 -1.911 -1.310 -2.483 H14 3SW 40 3SW H15 H15 H 0 1 N N N 67.817 45.286 29.195 -2.942 -2.756 -2.638 H15 3SW 41 3SW H16 H16 H 0 1 N N N 63.626 48.511 30.835 -0.629 -0.536 1.813 H16 3SW 42 3SW H17 H17 H 0 1 N N N 68.576 45.595 31.555 -4.283 -0.647 -2.650 H17 3SW 43 3SW H18 H18 H 0 1 N N N 68.230 47.160 30.745 -4.685 -1.686 -1.262 H18 3SW 44 3SW H19 H19 H 0 1 N N N 64.522 48.934 36.851 0.606 1.887 2.623 H19 3SW 45 3SW H20 H20 H 0 1 N N N 65.324 47.745 35.769 -0.064 3.320 3.439 H20 3SW 46 3SW H21 H21 H 0 1 N N N 65.753 49.487 35.665 -1.072 1.869 3.216 H21 3SW 47 3SW H22 H22 H 0 1 N N N 63.516 50.030 34.869 -1.671 3.629 1.575 H22 3SW 48 3SW H23 H23 H 0 1 N N N 62.265 48.306 36.126 1.220 3.296 0.653 H23 3SW 49 3SW H24 H24 H 0 1 N N N 61.808 48.353 34.389 -0.021 4.283 -0.157 H24 3SW 50 3SW H25 H25 H 0 1 N N N 62.882 47.049 35.000 0.549 4.729 1.469 H25 3SW 51 3SW H26 H26 H 0 1 N N N 65.395 49.176 33.327 -1.349 2.245 -0.497 H26 3SW 52 3SW H27 H27 H 0 1 N N N 63.727 49.291 32.672 -0.220 1.211 0.411 H27 3SW 53 3SW H28 H28 H 0 1 N N N 63.435 46.983 32.630 -3.143 1.714 1.131 H28 3SW 54 3SW H29 H29 H 0 1 N N N 64.678 46.696 33.894 -2.013 0.680 2.039 H29 3SW 55 3SW H30 H30 H 0 1 N N N 66.892 47.337 34.336 -3.731 2.246 -0.601 H30 3SW 56 3SW H31 H31 H 0 1 N N N 69.169 45.490 33.133 -6.218 0.386 -0.167 H31 3SW 57 3SW H32 H32 H 0 1 N N N 69.187 46.226 34.771 -6.188 2.220 0.026 H32 3SW 58 3SW H33 H33 H 0 1 N N N 66.955 44.965 35.363 -5.503 2.465 -2.403 H33 3SW 59 3SW H34 H34 H 0 1 N N N 66.937 44.229 33.724 -5.532 0.631 -2.597 H34 3SW 60 # 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 3SW C19 C8 SING N N 1 3SW C9 C8 DOUB N Z 2 3SW C9 C10 SING N N 3 3SW C11 C10 DOUB N E 4 3SW C11 C12 SING N N 5 3SW C8 C7 SING N N 6 3SW C13 C12 DOUB N E 7 3SW C13 C14 SING N N 8 3SW C1 C2 SING N N 9 3SW C1 C6 SING N N 10 3SW C12 C20 SING N N 11 3SW O1 C14 DOUB N N 12 3SW C2 C3 SING N N 13 3SW C14 O2 SING N N 14 3SW C7 C6 DOUB N E 15 3SW C6 C5 SING N N 16 3SW C3 C4 SING N N 17 3SW C5 C4 DOUB N N 18 3SW C5 "C1'" SING N N 19 3SW C4 "C6'" SING N N 20 3SW "C1'" "C2'" SING N N 21 3SW "C2'" "C3'" SING N N 22 3SW "C6'" "C7'" SING N N 23 3SW "C6'" "C8'" SING N N 24 3SW "C7'" "C8'" SING N N 25 3SW "C3'" "C5'" SING N N 26 3SW "C3'" "C4'" SING N N 27 3SW C1 H1 SING N N 28 3SW C1 H2 SING N N 29 3SW C10 H3 SING N N 30 3SW C11 H4 SING N N 31 3SW C9 H5 SING N N 32 3SW O2 H6 SING N N 33 3SW C20 H7 SING N N 34 3SW C20 H8 SING N N 35 3SW C20 H9 SING N N 36 3SW C19 H10 SING N N 37 3SW C19 H11 SING N N 38 3SW C19 H12 SING N N 39 3SW C13 H13 SING N N 40 3SW C2 H14 SING N N 41 3SW C2 H15 SING N N 42 3SW C7 H16 SING N N 43 3SW C3 H17 SING N N 44 3SW C3 H18 SING N N 45 3SW "C4'" H19 SING N N 46 3SW "C4'" H20 SING N N 47 3SW "C4'" H21 SING N N 48 3SW "C3'" H22 SING N N 49 3SW "C5'" H23 SING N N 50 3SW "C5'" H24 SING N N 51 3SW "C5'" H25 SING N N 52 3SW "C2'" H26 SING N N 53 3SW "C2'" H27 SING N N 54 3SW "C1'" H28 SING N N 55 3SW "C1'" H29 SING N N 56 3SW "C6'" H30 SING N N 57 3SW "C7'" H31 SING N N 58 3SW "C7'" H32 SING N N 59 3SW "C8'" H33 SING N N 60 3SW "C8'" H34 SING N N 61 # 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 3SW SMILES ACDLabs 12.01 "O=C(O)\C=C(\C=C\C=C(/C=C1/C(=C(CCC1)C2CC2)CCC(C)C)C)C" 3SW InChI InChI 1.03 "InChI=1S/C24H34O2/c1-17(2)11-14-23-21(9-6-10-22(23)20-12-13-20)15-18(3)7-5-8-19(4)16-24(25)26/h5,7-8,15-17,20H,6,9-14H2,1-4H3,(H,25,26)/b8-5+,18-7-,19-16+,21-15+" 3SW InChIKey InChI 1.03 SCCVQQDOUFNKGM-RBEOCVBDSA-N 3SW SMILES_CANONICAL CACTVS 3.385 "CC(C)CCC1=C(CCC/C1=C\C(C)=C/C=C/C(C)=C/C(O)=O)C2CC2" 3SW SMILES CACTVS 3.385 "CC(C)CCC1=C(CCCC1=CC(C)=CC=CC(C)=CC(O)=O)C2CC2" 3SW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)CCC\1=C(CCC/C1=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)C2CC2" 3SW SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CCC1=C(CCCC1=CC(=CC=CC(=CC(=O)O)C)C)C2CC2" # 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 3SW "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid" 3SW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyl-octa-2,4,6-trienoic 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 3SW "Create component" 2014-10-21 RCSB 3SW "Initial release" 2015-09-23 RCSB #