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A1AWF

General

Type : Polyketide, Heptaketide

Chemical_Nomenclature : (2~{S},4~{R},5~{S},6~{S},8~{R},12~{R},13~{R})-2,4,6,8,12-pentamethyl-5,13-bis(oxidanyl)-3,9-bis(oxidanylidene)pentadecanal

Canonical SMILES : CC[C@H]([C@H](C)CCC(=O)[C@H](C)C[C@H](C)[C@@H]([C@@H](C)C(=O)[C@@H](C)C=O)O)O

InChI : InChI=1S\/C20H36O5\/c1-7-17(22)12(2)8-9-18(23)13(3)10-14(4)19(24)16(6)20(25)15(5)11-21\/h11-17,19,22,24H,7-10H2,1-6H3\/t12-,13-,14+,15+,16-,17-,19+\/m1\/s1

InChIKey : LWRZYDNPGZEYIZ-AEUCKGDRSA-N

Other name(s) :

MW : 356.49

Formula : C20H36O5

CAS_number :

PubChem :

UniChem : LWRZYDNPGZEYIZ-AEUCKGDRSA-N

Target

Families : A1AWF ligand of proteins in family
Thioesterase

Structure :
9CGN

Protein :
strve-PIKAIV

References (1)

Title : Substrate Trapping in Polyketide Synthase Thioesterase Domains: Structural Basis for Macrolactone Formation - McCullough_2024_ACS.Catal_14_12551
Author(s) : McCullough TM , Choudhary V , Akey DL , Skiba MA , Bernard SM , Kittendorf JD , Schmidt JJ , Sherman DH , Smith JL
Ref : ACS Catal , 14 :12551 , 2024
Abstract :
PubMedSearch : McCullough_2024_ACS.Catal_14_12551
PubMedID:
Gene_locus related to this paper: 9actn-k4i6l4 , micch-a0a1z1mz81 , strve-PIKAIV