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 
# 
