data_3T2
# 
_chem_comp.id                                    3T2 
_chem_comp.name                                  "(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H36 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-10-22 
_chem_comp.pdbx_modified_date                    2015-09-11 
_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                        356.541 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3T2 
_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        4RME 
_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 
3T2 C13   C13   C 0 1 N N N 57.780 46.833 29.231 5.588  -0.208 0.085  C13   3T2 1  
3T2 C11   C11   C 0 1 N N N 60.144 46.944 28.633 3.570  -0.590 -1.149 C11   3T2 2  
3T2 C9    C9    C 0 1 N N N 62.327 47.936 28.115 1.549  -0.973 -2.382 C9    3T2 3  
3T2 C8    C8    C 0 1 N N N 63.637 48.287 28.424 0.193  -0.868 -2.479 C8    3T2 4  
3T2 C20   C20   C 0 1 N N N 59.432 45.634 30.770 3.444  0.538  1.102  C20   3T2 5  
3T2 O1    O1    O 0 1 N N N 56.660 45.445 30.750 7.607  0.273  1.271  O1    3T2 6  
3T2 O2    O2    O 0 1 N N N 55.618 47.228 29.962 5.651  1.079  1.963  O2    3T2 7  
3T2 C1    C1    C 0 1 N N N 65.516 47.158 31.561 -2.231 -0.387 0.261  C1    3T2 8  
3T2 C2    C2    C 0 1 N N N 66.470 46.182 31.844 -3.106 -1.076 0.989  C2    3T2 9  
3T2 C3    C3    C 0 1 N N N 66.931 45.099 30.861 -3.270 -2.563 0.819  C3    3T2 10 
3T2 C4    C4    C 0 1 N N N 66.680 45.466 29.396 -1.940 -3.177 0.372  C4    3T2 11 
3T2 C5    C5    C 0 1 N N N 65.275 46.037 29.190 -1.497 -2.502 -0.930 C5    3T2 12 
3T2 C6    C6    C 0 1 N N N 64.987 47.159 30.191 -1.414 -1.013 -0.709 C6    3T2 13 
3T2 C7    C7    C 0 1 N N N 64.180 48.217 29.785 -0.542 -0.270 -1.439 C7    3T2 14 
3T2 C10   C10   C 0 1 N N N 61.342 47.475 29.099 2.212  -0.485 -1.245 C10   3T2 15 
3T2 C12   C12   C 0 1 N N N 59.090 46.480 29.541 4.232  -0.102 -0.012 C12   3T2 16 
3T2 C14   C14   C 0 1 N N N 56.608 46.468 30.033 6.269  0.414  1.151  C14   3T2 17 
3T2 "C4'" "C4'" C 0 1 N N N 64.671 48.830 35.609 -1.498 3.794  -0.659 "C4'" 3T2 18 
3T2 "C3'" "C3'" C 0 1 N N N 63.568 48.690 34.558 -2.914 3.339  -0.298 "C3'" 3T2 19 
3T2 "C5'" "C5'" C 0 1 N N N 62.249 48.277 35.215 -3.924 4.062  -1.190 "C5'" 3T2 20 
3T2 "C2'" "C2'" C 0 1 N N N 63.962 47.675 33.483 -3.034 1.829  -0.510 "C2'" 3T2 21 
3T2 "C1'" "C1'" C 0 1 N N N 65.079 48.211 32.584 -2.113 1.100  0.470  "C1'" 3T2 22 
3T2 "C6'" "C6'" C 0 1 N N N 67.134 46.200 33.226 -3.951 -0.353 2.006  "C6'" 3T2 23 
3T2 "C7'" "C7'" C 0 1 N N N 66.958 44.850 33.926 -5.427 -0.680 1.769  "C7'" 3T2 24 
3T2 "C8'" "C8'" C 0 1 N N N 68.617 46.555 33.103 -3.550 -0.801 3.413  "C8'" 3T2 25 
3T2 C19   C19   C 0 1 N N N 64.528 48.841 27.311 -0.518 -1.392 -3.700 C19   3T2 26 
3T2 H1    H1    H 0 1 N N N 57.615 47.417 28.337 6.140  -0.771 -0.653 H1    3T2 27 
3T2 H2    H2    H 0 1 N N N 59.985 46.871 27.567 4.134  -1.049 -1.947 H2    3T2 28 
3T2 H3    H3    H 0 1 N N N 62.015 48.008 27.084 2.114  -1.432 -3.180 H3    3T2 29 
3T2 H4    H4    H 0 1 N N N 58.509 45.390 31.316 3.452  1.621  0.977  H4    3T2 30 
3T2 H5    H5    H 0 1 N N N 59.924 44.704 30.449 2.417  0.176  1.075  H5    3T2 31 
3T2 H6    H6    H 0 1 N N N 60.109 46.199 31.427 3.895  0.280  2.060  H6    3T2 32 
3T2 H7    H7    H 0 1 N N N 55.840 45.345 31.220 7.984  0.736  2.032  H7    3T2 33 
3T2 H8    H8    H 0 1 N N N 66.388 44.169 31.086 -3.573 -3.005 1.768  H8    3T2 34 
3T2 H9    H9    H 0 1 N N N 68.010 44.937 31.001 -4.032 -2.760 0.066  H9    3T2 35 
3T2 H10   H10   H 0 1 N N N 66.792 44.563 28.778 -1.186 -3.016 1.142  H10   3T2 36 
3T2 H11   H11   H 0 1 N N N 67.420 46.218 29.085 -2.070 -4.247 0.206  H11   3T2 37 
3T2 H12   H12   H 0 1 N N N 65.195 46.437 28.168 -0.520 -2.885 -1.225 H12   3T2 38 
3T2 H13   H13   H 0 1 N N N 64.536 45.234 29.328 -2.224 -2.711 -1.715 H13   3T2 39 
3T2 H14   H14   H 0 1 N N N 63.948 49.004 30.487 -0.413 0.780  -1.221 H14   3T2 40 
3T2 H15   H15   H 0 1 N N N 61.542 47.546 30.158 1.647  -0.026 -0.447 H15   3T2 41 
3T2 H16   H16   H 0 1 N N N 64.363 49.564 36.369 -1.412 4.870  -0.507 H16   3T2 42 
3T2 H17   H17   H 0 1 N N N 64.845 47.856 36.090 -0.778 3.279  -0.023 H17   3T2 43 
3T2 H18   H18   H 0 1 N N N 65.598 49.171 35.124 -1.296 3.557  -1.703 H18   3T2 44 
3T2 H19   H19   H 0 1 N N N 63.423 49.668 34.075 -3.116 3.576  0.747  H19   3T2 45 
3T2 H20   H20   H 0 1 N N N 61.976 49.013 35.985 -3.722 3.825  -2.234 H20   3T2 46 
3T2 H21   H21   H 0 1 N N N 61.457 48.234 34.452 -4.933 3.738  -0.933 H21   3T2 47 
3T2 H22   H22   H 0 1 N N N 62.365 47.287 35.679 -3.839 5.138  -1.038 H22   3T2 48 
3T2 H23   H23   H 0 1 N N N 63.081 47.452 32.863 -4.065 1.519  -0.339 H23   3T2 49 
3T2 H24   H24   H 0 1 N N N 64.309 46.753 33.973 -2.746 1.582  -1.532 H24   3T2 50 
3T2 H25   H25   H 0 1 N N N 65.942 48.485 33.208 -2.401 1.348  1.492  H25   3T2 51 
3T2 H26   H26   H 0 1 N N N 64.715 49.101 32.050 -1.082 1.411  0.299  H26   3T2 52 
3T2 H27   H27   H 0 1 N N N 66.642 46.973 33.835 -3.796 0.721  1.909  H27   3T2 53 
3T2 H28   H28   H 0 1 N N N 67.440 44.883 34.914 -6.038 -0.157 2.504  H28   3T2 54 
3T2 H29   H29   H 0 1 N N N 65.886 44.638 34.049 -5.713 -0.361 0.766  H29   3T2 55 
3T2 H30   H30   H 0 1 N N N 67.421 44.059 33.318 -5.581 -1.755 1.866  H30   3T2 56 
3T2 H31   H31   H 0 1 N N N 69.077 46.563 34.102 -2.498 -0.568 3.583  H31   3T2 57 
3T2 H32   H32   H 0 1 N N N 69.122 45.807 32.473 -4.161 -0.278 4.149  H32   3T2 58 
3T2 H33   H33   H 0 1 N N N 68.719 47.550 32.644 -3.704 -1.875 3.511  H33   3T2 59 
3T2 H34   H34   H 0 1 N N N 65.525 49.067 27.717 -0.713 -2.457 -3.577 H34   3T2 60 
3T2 H35   H35   H 0 1 N N N 64.620 48.094 26.509 -1.463 -0.862 -3.825 H35   3T2 61 
3T2 H36   H36   H 0 1 N N N 64.080 49.760 26.906 0.106  -1.235 -4.579 H36   3T2 62 
# 
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 
3T2 C19   C8    SING N N 1  
3T2 C9    C8    DOUB N Z 2  
3T2 C9    C10   SING N N 3  
3T2 C8    C7    SING N N 4  
3T2 C11   C10   DOUB N E 5  
3T2 C11   C12   SING N N 6  
3T2 C5    C4    SING N N 7  
3T2 C5    C6    SING N N 8  
3T2 C13   C12   DOUB N E 9  
3T2 C13   C14   SING N N 10 
3T2 C4    C3    SING N N 11 
3T2 C12   C20   SING N N 12 
3T2 C7    C6    DOUB N E 13 
3T2 O2    C14   DOUB N N 14 
3T2 C14   O1    SING N N 15 
3T2 C6    C1    SING N N 16 
3T2 C3    C2    SING N N 17 
3T2 C1    C2    DOUB N N 18 
3T2 C1    "C1'" SING N N 19 
3T2 C2    "C6'" SING N N 20 
3T2 "C1'" "C2'" SING N N 21 
3T2 "C8'" "C6'" SING N N 22 
3T2 "C6'" "C7'" SING N N 23 
3T2 "C2'" "C3'" SING N N 24 
3T2 "C3'" "C5'" SING N N 25 
3T2 "C3'" "C4'" SING N N 26 
3T2 C13   H1    SING N N 27 
3T2 C11   H2    SING N N 28 
3T2 C9    H3    SING N N 29 
3T2 C20   H4    SING N N 30 
3T2 C20   H5    SING N N 31 
3T2 C20   H6    SING N N 32 
3T2 O1    H7    SING N N 33 
3T2 C3    H8    SING N N 34 
3T2 C3    H9    SING N N 35 
3T2 C4    H10   SING N N 36 
3T2 C4    H11   SING N N 37 
3T2 C5    H12   SING N N 38 
3T2 C5    H13   SING N N 39 
3T2 C7    H14   SING N N 40 
3T2 C10   H15   SING N N 41 
3T2 "C4'" H16   SING N N 42 
3T2 "C4'" H17   SING N N 43 
3T2 "C4'" H18   SING N N 44 
3T2 "C3'" H19   SING N N 45 
3T2 "C5'" H20   SING N N 46 
3T2 "C5'" H21   SING N N 47 
3T2 "C5'" H22   SING N N 48 
3T2 "C2'" H23   SING N N 49 
3T2 "C2'" H24   SING N N 50 
3T2 "C1'" H25   SING N N 51 
3T2 "C1'" H26   SING N N 52 
3T2 "C6'" H27   SING N N 53 
3T2 "C7'" H28   SING N N 54 
3T2 "C7'" H29   SING N N 55 
3T2 "C7'" H30   SING N N 56 
3T2 "C8'" H31   SING N N 57 
3T2 "C8'" H32   SING N N 58 
3T2 "C8'" H33   SING N N 59 
3T2 C19   H34   SING N N 60 
3T2 C19   H35   SING N N 61 
3T2 C19   H36   SING N N 62 
# 
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 
3T2 SMILES           ACDLabs              12.01 "O=C(O)\C=C(\C=C\C=C(/C=C1/C(=C(C(C)C)CCC1)CCC(C)C)C)C"                                                                                                          
3T2 InChI            InChI                1.03  "InChI=1S/C24H36O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h7,9-10,15-18H,8,11-14H2,1-6H3,(H,25,26)/b10-7+,19-9-,20-16+,21-15+" 
3T2 InChIKey         InChI                1.03  FMJPOOLCNCUSEB-QBSSGBIUSA-N                                                                                                                                      
3T2 SMILES_CANONICAL CACTVS               3.385 "CC(C)CCC\1=C(CCCC\1=C\C(C)=C/C=C/C(C)=C/C(O)=O)C(C)C"                                                                                                           
3T2 SMILES           CACTVS               3.385 "CC(C)CCC1=C(CCCC1=CC(C)=CC=CC(C)=CC(O)=O)C(C)C"                                                                                                                 
3T2 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)C(C)C"                                                                                                         
3T2 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)CCC1=C(CCCC1=CC(=CC=CC(=CC(=O)O)C)C)C(C)C"                                                                                                                 
# 
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 
3T2 "SYSTEMATIC NAME" ACDLabs              12.01 "(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid" 
3T2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propan-2-yl-cyclohex-2-en-1-ylidene]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 
3T2 "Create component" 2014-10-22 RCSB 
3T2 "Initial release"  2015-09-16 RCSB 
# 
