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Inhibitor Report for: 4d-81E-7VO5

26-membered macrolactone cyclized by Pim TE. Analogue of the product of action of Pim TE polyketide chain release by intramolecular cyclidation or direct hydrolysis


General
Type Polyketide, Macrolide
Chemical_Nomenclature (1~{R},3~{S},5~{E},7~{S},11~{R},13~{E},15~{E},17~{E},19~{E},21~{R},23~{S},24~{R},25~{S})-11,24-dimethyl-1,3,7,21,25-pentakis(oxidanyl)-10,27-dioxabicyclo[21.3.1]heptacosa-5,13,15,17,19-pentaen-9-one
Canonical SMILES C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C/C=C/[C@H](CC(=O)O1)O)O)O)O)C)O
InChI InChI=1S/C27H40O8/c1-19-11-8-6-4-3-5-7-9-12-21(28)15-25-20(2)24(31)18-27(33,35-25)17-23(30)14-10-13-22(29)16-26(32)34-19/h3-10,12-13,19-25,28-31,33H,11,14-18H2,1-2H3/b4-3+,7-5+,8-6+,12-9+,13-10+/t19-,20-,21+,22-,23+,24+,25+,27-/m1/s1
InChIKey HPNUEFYWFLZIDL-RYQDMBGZSA-N
Other name(s) 81E ; Compound 4D ; 2-hydro-3-hydroxy-4,5-desepoxy-12-decarboxy-12-methyl pimaricin macrolactone ; (1R,3S,5E,7S,11R,13E,15E,17E,19E,21R,23S,24R,25S)-11,24-dimethyl-1,3,7,21,25-pentakis(oxidanyl)-10,27-dioxabicyclo[21.3.1]heptacosa-5,13,15,17,19-pentaen-9-one
________________________________________________________________________________________________
MW|492.60
Formula|C27H40O8
CAS_number|
PubChem|
UniChem|HPNUEFYWFLZIDL-RYQDMBGZSA-N
IUPHAR|
Wikipedia|

Target
Families | 4d-81E-7VO5 ligand of proteins in family: Thioesterase
Stucture | 1 structure: 7VO5: Pimaricin type I PKS thioesterase domain (holo Pim TE)
Protein | 9actn-f1cla7

References:
Search PubMed for references concerning: 4d-81E-7VO5
    Title: Structural and Mechanistic Insights into Chain Release of the Polyene PKS Thioesterase Domain
    Zhou Y, Tao W, Qi Z, Wei J, Shi T, Kang Q, Zheng J, Zhao Y, Bai L
    Ref: ACS Catal, 12:762, 2022 : PubMed