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Bottromycin-A2-derivative-MRB

Sikandar A, Franz L, Adam S, Santos-Aberturas J, Horbal L, Luzhetskyy A, Truman AW, Kalinina OV, Koehnke J.

General

Type : Antibiotic, Propionate, tert-Butyl

Chemical_Nomenclature : methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-9-(2-methylsulfanylethyl)-2,8,11-trioxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate

Canonical SMILES : CC1CCN2C1C(=O)NC(C(=O)NC(C(=NCC2=O)NC(C(=O)NC(C(C)C3=CC=CC=C3)C(=O)NC(CC(=O)OC)C4=NC=CS4)C(C)(C)C)C(C)(C)C)CCSC

InChI : InChI=1S\/C42H62N8O7S2\/c1-24-16-19-50-29(51)23-44-35(33(41(3,4)5)49-36(53)27(17-20-58-10)45-38(55)32(24)50)48-34(42(6,7)8)39(56)47-31(25(2)26-14-12-11-13-15-26)37(54)46-28(22-30(52)57-9)40-43-18-21-59-40\/h11-15,18,21,24-25,27-28,31-34H,16-17,19-20,22-23H2,1-10H3,(H,44,48)(H,45,55)(H,46,54)(H,47,56)(H,49,53)\/t24-,25+,27+,28-,31+,32+,33-,34-\/m1\/s1

InChIKey : UKQGBVVGYFFJII-KFUANGRESA-N

Other name(s) : MRB  ||  Bottromycin A2 derivative

MW : 855.1

Formula : C42H62N8O7S2

CAS_number :

PubChem : 146034908

UniChem : UKQGBVVGYFFJII-KFUANGRESA-N

Target

Structures : 6T6Z

Families : BotH

References (1)

Title : The bottromycin epimerase BotH defines a group of atypical alpha\/beta-hydrolase-fold enzymes - Sikandar_2020_Nat.Chem.Biol_16_1013
Author(s) : Sikandar A , Franz L , Adam S , Santos-Aberturas J , Horbal L , Luzhetskyy A , Truman AW , Kalinina OV , Koehnke J
Ref : Nat Chemical Biology , 16 :1013 , 2020
Abstract :
PubMedSearch : Sikandar_2020_Nat.Chem.Biol_16_1013
PubMedID: 32601484
Gene_locus related to this paper: 9actn-k4mhv9