data_6AS # _chem_comp.id 6AS _chem_comp.name "(2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H32 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-08 _chem_comp.pdbx_modified_date 2014-05-02 _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 380.541 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6AS _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 3WG8 _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 6AS O11 O11 O 0 1 N N N -16.272 -2.717 2.198 5.056 1.426 1.516 O11 6AS 1 6AS C1 C1 C 0 1 N N N -15.211 -2.043 2.060 5.867 1.881 0.733 C1 6AS 2 6AS O12 O12 O 0 1 N N N -14.435 -1.861 3.002 6.815 2.739 1.165 O12 6AS 3 6AS C2 C2 C 0 1 N N N -14.848 -1.553 0.713 5.820 1.506 -0.634 C2 6AS 4 6AS C3 C3 C 0 1 N N N -13.666 -0.714 0.481 4.795 0.753 -1.094 C3 6AS 5 6AS C6 C6 C 0 1 N N N -13.429 -0.211 -0.924 4.854 0.166 -2.481 C6 6AS 6 6AS C4 C4 C 0 1 N N N -12.676 -0.433 1.578 3.629 0.507 -0.245 C4 6AS 7 6AS C5 C5 C 0 1 N N N -11.503 0.422 1.256 2.679 -0.339 -0.646 C5 6AS 8 6AS "C1'" "C1'" C 0 1 N N S -10.618 0.796 2.272 1.478 -0.592 0.229 "C1'" 6AS 9 6AS "C2'" "C2'" C 0 1 N N N -9.337 0.234 2.018 0.240 -0.161 -0.500 "C2'" 6AS 10 6AS "C7'" "C7'" C 0 1 N N N -8.974 -1.043 2.610 0.305 1.076 -1.357 "C7'" 6AS 11 6AS "O1'" "O1'" O 0 1 N N N -11.128 0.346 3.514 1.603 0.173 1.430 "O1'" 6AS 12 6AS "C6'" "C6'" C 0 1 N N N -10.604 2.302 2.288 1.421 -2.077 0.585 "C6'" 6AS 13 6AS "C8'" "C8'" C 0 1 N N N -9.683 2.807 3.432 2.613 -2.436 1.474 "C8'" 6AS 14 6AS "C9'" "C9'" C 0 1 N N N -12.046 2.894 2.513 1.468 -2.912 -0.696 "C9'" 6AS 15 6AS "C5'" "C5'" C 0 1 N N N -10.123 2.808 0.892 0.113 -2.363 1.336 "C5'" 6AS 16 6AS "C4'" "C4'" C 0 1 N N N -8.867 2.172 0.583 -1.028 -2.041 0.393 "C4'" 6AS 17 6AS "O4'" "O4'" O 0 1 N N N -8.052 2.770 -0.143 -2.000 -2.763 0.314 "O4'" 6AS 18 6AS "C3'" "C3'" C 0 1 N N N -8.487 0.955 1.180 -0.916 -0.822 -0.425 "C3'" 6AS 19 6AS S S S 0 1 N N N -6.835 0.300 0.831 -2.321 -0.230 -1.309 S 6AS 20 6AS CA1 CA1 C 0 1 N N N -7.250 -0.582 -0.723 -3.519 0.113 0.009 CA1 6AS 21 6AS CA2 CA2 C 0 1 N N N -6.072 -0.737 -1.655 -4.855 0.528 -0.611 CA2 6AS 22 6AS CA3 CA3 C 0 1 N N N -5.489 -2.058 -1.247 -5.865 0.817 0.501 CA3 6AS 23 6AS CA4 CA4 C 0 1 N N N -5.468 -3.060 -2.397 -7.201 1.232 -0.119 CA4 6AS 24 6AS CA5 CA5 C 0 1 N N N -4.025 -3.151 -2.845 -8.211 1.521 0.993 CA5 6AS 25 6AS CA6 CA6 C 0 1 N N N -3.766 -1.992 -3.832 -9.547 1.935 0.373 CA6 6AS 26 6AS H1 H1 H 0 1 N N N -14.772 -2.293 3.778 6.769 2.931 2.111 H1 6AS 27 6AS H2 H2 H 0 1 N N N -15.472 -1.821 -0.127 6.603 1.822 -1.308 H2 6AS 28 6AS H3 H3 H 0 1 N N N -12.514 0.399 -0.946 5.319 -0.818 -2.440 H3 6AS 29 6AS H4 H4 H 0 1 N N N -13.315 -1.067 -1.605 3.844 0.074 -2.880 H4 6AS 30 6AS H5 H5 H 0 1 N N N -14.286 0.401 -1.244 5.442 0.819 -3.127 H5 6AS 31 6AS H6 H6 H 0 1 N N N -12.813 -0.840 2.569 3.538 1.011 0.706 H6 6AS 32 6AS H7 H7 H 0 1 N N N -11.335 0.753 0.242 2.770 -0.843 -1.597 H7 6AS 33 6AS H8 H8 H 0 1 N N N -9.806 -1.411 3.228 0.643 0.807 -2.358 H8 6AS 34 6AS H9 H9 H 0 1 N N N -8.761 -1.770 1.812 -0.684 1.530 -1.417 H9 6AS 35 6AS H10 H10 H 0 1 N N N -8.080 -0.915 3.238 1.004 1.787 -0.917 H10 6AS 36 6AS H11 H11 H 0 1 N N N -10.532 0.596 4.211 1.658 1.127 1.284 H11 6AS 37 6AS H12 H12 H 0 1 N N N -10.055 2.430 4.396 2.577 -1.842 2.388 H12 6AS 38 6AS H13 H13 H 0 1 N N N -8.659 2.442 3.266 2.571 -3.495 1.727 H13 6AS 39 6AS H14 H14 H 0 1 N N N -9.683 3.907 3.444 3.540 -2.226 0.941 H14 6AS 40 6AS H15 H15 H 0 1 N N N -12.430 2.564 3.489 2.394 -2.702 -1.233 H15 6AS 41 6AS H16 H16 H 0 1 N N N -11.999 3.993 2.490 1.428 -3.971 -0.441 H16 6AS 42 6AS H17 H17 H 0 1 N N N -12.716 2.539 1.716 0.617 -2.657 -1.328 H17 6AS 43 6AS H18 H18 H 0 1 N N N -9.990 3.900 0.919 0.072 -3.414 1.622 H18 6AS 44 6AS H19 H19 H 0 1 N N N -10.869 2.548 0.126 0.050 -1.734 2.224 H19 6AS 45 6AS H20 H20 H 0 1 N N N -8.037 -0.018 -1.245 -3.661 -0.783 0.613 H20 6AS 46 6AS H21 H21 H 0 1 N N N -7.626 -1.583 -0.466 -3.145 0.921 0.639 H21 6AS 47 6AS H22 H22 H 0 1 N N N -5.346 0.077 -1.512 -4.713 1.424 -1.215 H22 6AS 48 6AS H23 H23 H 0 1 N N N -6.399 -0.757 -2.705 -5.229 -0.280 -1.241 H23 6AS 49 6AS H24 H24 H 0 1 N N N -6.093 -2.473 -0.427 -6.007 -0.079 1.105 H24 6AS 50 6AS H25 H25 H 0 1 N N N -4.458 -1.897 -0.899 -5.491 1.624 1.131 H25 6AS 51 6AS H26 H26 H 0 1 N N N -6.103 -2.707 -3.223 -7.059 2.128 -0.723 H26 6AS 52 6AS H27 H27 H 0 1 N N N -5.824 -4.043 -2.054 -7.575 0.424 -0.749 H27 6AS 53 6AS H28 H28 H 0 1 N N N -3.848 -4.115 -3.344 -8.353 0.625 1.597 H28 6AS 54 6AS H29 H29 H 0 1 N N N -3.357 -3.060 -1.976 -7.837 2.328 1.623 H29 6AS 55 6AS H30 H30 H 0 1 N N N -2.722 -2.030 -4.177 -9.405 2.831 -0.231 H30 6AS 56 6AS H31 H31 H 0 1 N N N -4.441 -2.088 -4.695 -9.921 1.128 -0.257 H31 6AS 57 6AS H32 H32 H 0 1 N N N -3.950 -1.032 -3.327 -10.267 2.142 1.165 H32 6AS 58 # 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 6AS CA6 CA5 SING N N 1 6AS CA5 CA4 SING N N 2 6AS CA4 CA3 SING N N 3 6AS CA2 CA3 SING N N 4 6AS CA2 CA1 SING N N 5 6AS C6 C3 SING N N 6 6AS CA1 S SING N N 7 6AS "O4'" "C4'" DOUB N N 8 6AS C3 C2 DOUB N Z 9 6AS C3 C4 SING N N 10 6AS "C4'" "C5'" SING N N 11 6AS "C4'" "C3'" SING N N 12 6AS C2 C1 SING N N 13 6AS S "C3'" SING N N 14 6AS "C5'" "C6'" SING N N 15 6AS "C3'" "C2'" DOUB N N 16 6AS C5 C4 DOUB N E 17 6AS C5 "C1'" SING N N 18 6AS "C2'" "C1'" SING N N 19 6AS "C2'" "C7'" SING N N 20 6AS C1 O11 DOUB N N 21 6AS C1 O12 SING N N 22 6AS "C1'" "C6'" SING N N 23 6AS "C1'" "O1'" SING N N 24 6AS "C6'" "C9'" SING N N 25 6AS "C6'" "C8'" SING N N 26 6AS O12 H1 SING N N 27 6AS C2 H2 SING N N 28 6AS C6 H3 SING N N 29 6AS C6 H4 SING N N 30 6AS C6 H5 SING N N 31 6AS C4 H6 SING N N 32 6AS C5 H7 SING N N 33 6AS "C7'" H8 SING N N 34 6AS "C7'" H9 SING N N 35 6AS "C7'" H10 SING N N 36 6AS "O1'" H11 SING N N 37 6AS "C8'" H12 SING N N 38 6AS "C8'" H13 SING N N 39 6AS "C8'" H14 SING N N 40 6AS "C9'" H15 SING N N 41 6AS "C9'" H16 SING N N 42 6AS "C9'" H17 SING N N 43 6AS "C5'" H18 SING N N 44 6AS "C5'" H19 SING N N 45 6AS CA1 H20 SING N N 46 6AS CA1 H21 SING N N 47 6AS CA2 H22 SING N N 48 6AS CA2 H23 SING N N 49 6AS CA3 H24 SING N N 50 6AS CA3 H25 SING N N 51 6AS CA4 H26 SING N N 52 6AS CA4 H27 SING N N 53 6AS CA5 H28 SING N N 54 6AS CA5 H29 SING N N 55 6AS CA6 H30 SING N N 56 6AS CA6 H31 SING N N 57 6AS CA6 H32 SING N N 58 # 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 6AS SMILES ACDLabs 12.01 "O=C(O)\C=C(/C=C/C1(O)C(=C(SCCCCCC)C(=O)CC1(C)C)C)C" 6AS InChI InChI 1.03 "InChI=1S/C21H32O4S/c1-6-7-8-9-12-26-19-16(3)21(25,20(4,5)14-17(19)22)11-10-15(2)13-18(23)24/h10-11,13,25H,6-9,12,14H2,1-5H3,(H,23,24)/b11-10+,15-13-/t21-/m1/s1" 6AS InChIKey InChI 1.03 AOFXVHRNNSAVEA-IHZHKDPYSA-N 6AS SMILES_CANONICAL CACTVS 3.385 "CCCCCCSC1=C(C)[C@](O)(\C=C\C(C)=C/C(O)=O)C(C)(C)CC1=O" 6AS SMILES CACTVS 3.385 "CCCCCCSC1=C(C)[C](O)(C=CC(C)=CC(O)=O)C(C)(C)CC1=O" 6AS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCSC1=C([C@@](C(CC1=O)(C)C)(/C=C/C(=C\C(=O)O)/C)O)C" 6AS SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCSC1=C(C(C(CC1=O)(C)C)(C=CC(=CC(=O)O)C)O)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 6AS "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid" 6AS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2Z,4E)-5-[(1S)-3-hexylsulfanyl-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoic 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 6AS "Create component" 2013-08-08 PDBJ 6AS "Initial release" 2014-05-07 RCSB #