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Substrate Report for: Bottromycin-A2-derivative-MQZ

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


General
Type Antibiotic, Propionate, Azabicyclo
Chemical_Nomenclature methyl (3~{R})-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-[(~{E})-[(6~{S},9~{S},12~{S},13~{R})-6-~{tert}-butyl-13-methyl-9-(2-methylsulfinylethyl)-2,8,11-tris(oxidanylidene)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-5-ylidene]amino]-3,3-dimethyl-butanoyl]amino]-3-phenyl-butanoyl]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)CCS(=O)C
InChI InChI=1S/C42H62N8O8S2/c1-24-16-19-50-29(51)23-44-35(33(41(3,4)5)49-36(53)27(17-21-60(10)57)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)58-9)40-43-18-20-59-40/h11-15,18,20,24-25,27-28,31-34H,16-17,19,21-23H2,1-10H3,(H,44,48)(H,45,55)(H,46,54)(H,47,56)(H,49,53)/t24-,25+,27+,28-,31+,32+,33-,34-,60?/m1/s1
InChIKey KLEHJGAXZNKYKR-DXPHEUDUSA-N
Other name(s) MQZ ; Bottromycin A2 derivative
________________________________________________________________________________________________
MW|871.12
Formula|C42H62N8O8S2
CAS_number|
PubChem|146034911
UniChem|KLEHJGAXZNKYKR-DXPHEUDUSA-N
IUPHAR|
Wikipedia|

Target
Families | Bottromycin-A2-derivative-MQZ ligand of proteins in family: BotH
Stucture | 1 structure: 6T70: Structure of the Bottromycin epimerase BotH in complex with Bottromycin A2 derivative
Protein | 9actn-k4mhv9

References:
Search PubMed for references concerning: Bottromycin-A2-derivative-MQZ
    Title: The bottromycin epimerase BotH defines a group of atypical alpha/beta-hydrolase-fold enzymes
    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 : PubMed